Balamuthia mandrillaris is a free-living amoeba that causes granulomatous amoebic encephalitis, a rare but devastating central nervous system infection with mortality exceeding 95%. Treatment relies on empirical, multidrug regimens lasting several months, yet prognostic indicators and optimal dosing strategies remain undefined. Advances in computational biology now permit the creation of digital twins, data-driven and patient-specific virtual replicas that integrate clinical, imaging, molecular, and pharmacological data to simulate disease dynamics and therapeutic response. By incorporating molecular mechanisms of Balamuthia pathogenesis and host susceptibility into such a model, it becomes possible to forecast treatment trajectories, personalize drug dosing, and predict toxicity in real time. This paper outlines the molecular and immunological underpinnings of Balamuthia infection and proposes a digital twin framework that bridges mechanistic biology with predictive analytics to improve management and survival in this neglected infection.

Effective cementing in deep and weak formations is crucial for maintaining good integrity, particularly when the fracture pressure margin is minimal. This work explores both experimental and practical applications of various lightweight cements and presents key findings. The achieved slurry densities range from 1000 to 2200 kg/m³, with compressive strengths reaching up to 72 MPa. The inclusion of zeolite at levels of 5% to 25% by weight of cement (BWOC) consistently reduces the clinker content by at least 30%. Additionally, zeolite increases water demand, enhances the gel structure, and facilitates the rapid development of strength. Metakaolin, utilized at concentrations ranging from 10% to 20%, improves mechanical properties and durability; however, higher dosages may prolong thickening time, requiring optimization of cobinders. Vermiculite retains strength at high temperatures (up to 1650 °F), reduces thermal conductivity, and enhances plugging efficiency in fractured rock. Gilsonite provides waterproofing, stability, and long-term durability with minimal water requirements. Using perlite at approximately 4% BWOC reduces plastic viscosity by about 30%, increases yield point by around 330%, and can enhance compressive strength by up to 88%. Furthermore, waste expanded perlite can boost strength by roughly 50% while decreasing CO₂ emissions. Ground granulated blast-furnace slag (GGBS) at 30% BWOC optimizes the density-strength balance and reduces the permeability by approximately 50%, with field trials reporting a 33% reduction in CO₂ emissions. Hollow glass microspheres and cenospheres achieve densities of about 1200–1600 kg/m³, with a moderate strength reduction (10–15%) beyond 30% inclusion. Silica fume (5–15%) enhances long-term strength and resistance in CO₂-rich or marine environments. Foamed cement systems allow for extreme lightweighting (approximately 1000–1300 kg/m³), decreasing gas migration rates by about 60%. Cross-comparisons identify optimal blends such as SF + GGBS or MK + zeolite for creating stable, lightweight matrices. The adoption of these additives supports sustainability by reducing cement use and CO₂ emissions by 25–40%, aligning lightweight cementing practices with both performance and environmental objectives.

Industrial solid waste contains various metal elements that react with CO₂. Its utilization for CO₂ mineralization, an important part of CCUS technology, enables permanent CO₂ storage and solid waste resource recovery, while delivering significant environmental and economic benefits. As a key CO₂ mineralization method, indirect mineralization uses leaching agents to selectively extract Ca²⁺ from solid waste and convert it into high-value light calcium carbonate with both leaching and mineralization reactions occurring in the leaching medium. Leaching agents are central to this technology, directly affecting Ca²⁺ leaching efficiency/selectivity, CO₂ mineralization rate, reagent recovery, and regulating CaCO₃ particle size, crystal type, and morphology, critical for industrial implementation. Leaching agents are categorized into three types-acid–base, ammonium salt, and multifunctional organic-based on their properties and functions. This paper systematically reviews the research progress of indirect mineralization, focusing on the mechanism, advantages, and limitations of each type of leaching agent. Acid–base agents exhibit high efficiency in leaching calcium from alkaline solid wastes, but they suffer from strong equipment corrosion, low selectivity, and poor recyclability, which increase process costs. Ammonium salt agents are low-corrosive, high-selective, and recyclable; however, they react with alkaline components in solid waste to emit ammonia, leading to reagent loss and higher industrial application costs. Multifunctional organic leaching agents exhibit advantages in Ca²⁺ leaching, CO₂ mineralization, cyclic stability, equipment corrosivity, and crystal form regulation. Among them, amino acids and protonated amines enhance Ca²⁺ dissolution and mineralization reactions through proton transfer. The –NH₂ functional group provides an additional reaction pathway by interacting with CO₂, forming carbamate intermediates to accelerate the CO₂ mass transfer. Chelating agents, such as sodium citrate and sodium gluconate, facilitate Ca²⁺ dissolution through the formation of soluble complexes with Ca²⁺. They further enable in situ regeneration of the leaching agents via pH self-regulation throughout the leaching and mineralization processes. However, organic agents are limited by high synthesis costs and insufficient environmental safety evaluation, and high exogenous reagent costs generally hinder indirect mineralization industrialization. Future research should optimize organic agent molecular structures to reduce costs while retaining functions and strengthen environmental safety assessments to support industrial applications. This review provides a comprehensive reference for improving the leaching agent performance, cutting costs, and advancing the industrial implementation of indirect CO₂ mineralization.

The catalytic conversion of syngas, a mixture of carbon monoxide (CO) and hydrogen (H₂), into higher alcohols (C₂₊OH) in a single step holds great promise for sustainable fuels and chemical production. These higher alcohols (HAs) serve as value-added and versatile intermediates for a wide range of industries. This is one of the promising pathways to produce green energy and chemicals if syngas is generated from lignocellulosic biomass. Despite four decades of research in the direct conversion of syngas to HAs, many challenges remain in the stability of the catalyst, achieving high selectivity for the desired C₂₊ alcohol yield, and CO conversion, owing to an intricate reaction network and contending pathways. Recent advances in catalyst design, particularly multifunctional catalyst systems, active metal–support interactions, and nonconventional promoters, have significantly improved catalytic performance. In addition, novel support materials and nanostructured catalysts have unlocked new avenues for tuning catalyst activity, HA selectivity, and stability. Beyond materials, developments in reactor design, process intensification, and computational modeling also provide deeper mechanistic insights, enabling the development of desired catalyst systems to produce HAs in a single pot. This review highlights recent progress across all four primary catalytic systems─Rh-based, Mo-based, modified FT (Fischer–Tropsch), and modified MS (methanol synthesis). Emerging trends in catalyst design, the use of multifunctional catalyst systems, tandem and single-atom catalysts, catalysts based on MOF (metal–organic framework), zeolites, and nonconventional carbonaceous materials are discussed. Additionally, the understanding of reaction mechanisms and the role of AI–ML (artificial intelligence–machine learning) in fast-track catalyst screening and formulation have also been briefly discussed. Finally, our insights and perspectives on the topic to inspire further exploration in this emerging field are provided.

The analysis of biomolecules using chemical-free techniques such as surface-enhanced Raman spectroscopy (SERS), surface plasmon resonance (SPR), mass spectrometry, chromatographic techniques, fluorescence methods, and electrochemical techniques is widely used for detecting DNA, RNA, and proteins. Nanoparticles have been extensively applied in biomolecule detection owing to their high sensitivity, specificity, rapid detection capabilities, cost-effectiveness, and high throughput. This review specifically focuses on nanoparticle-enabled biomolecular diagnostics for plant and agricultural applications. In this review, we will summarize the advances in DNA, RNA, and protein detection methods that utilize nanoparticles. The progression from techniques like surface-enhanced Raman spectroscopy and surface-enhanced infrared absorption spectroscopy, originally used only for large biomolecule detection without defined detection limits, to methods such as surface plasmon resonance, mass spectrometry, chromatographic techniques, and fluorescence methods, which enable label-free sensing and real-time monitoring of biomolecular interactions with high sensitivity, will be discussed.

Efficient removal of hydrogen sulfide (H₂S) at low temperatures represents a critical challenge for clean energy production and environmentally friendly chemical processes. Among various desulfurization materials, zinc-based adsorbents have shown significant potential due to their excellent sulfur affinity, high desulfurization precision, and tunable surface properties. This review systematically elucidates the mechanisms, material design, and regeneration behavior of zinc-based materials for low-temperature H₂S adsorption. It begins by examining the fundamental adsorption mechanisms, including the ion diffusion-based inward growth model and the cation migration-dominated hollow outward growth mechanism, while revealing how key parameters such as grain size, pore structure, and lattice defects govern desulfurization performance. Furthermore, the review comprehensively assesses four primary material design strategies: enhancing active site dispersion and mass transfer efficiency through supports like carbon materials, zeolites, metal–organic frameworks, and silica; tuning electronic and geometry structure via doping with transition metals, rare-earth elements, other promoters; and morphology control of nanostructure. The regeneration mechanisms of spent adsorbents are critically analyzed, including oxygen concentration and the formation of a spinel structure. Finally, the review outlines future research directions addressing atomic-level mechanistic understanding, byproduct control, cost-effective manufacturing, and green recycling of deactivated adsorbents, aiming to guide the design of high-efficiency zinc-based adsorbents.

Groundwater serves as the primary water source for irrigation in cherry cultivation areas in northern China, where rainfall is scarce. A comprehensive investigation, discrimination of hydrogeochemical evolutionary mechanisms, and assessment of irrigation water quality are of great significance for ensuring the stability and safety of water use in the plain cultivation region. This study systematically investigates the integrated performance regularity of major factors controlling their evolutionary processes and the relationship between mineral saturation index (SI) and burial depth of quaternary rock based on the groundwater samples and surface water samples by multivariate analysis approaches, including correlation analysis, principal component analysis, Piper trilinear diagram, Gibbs diagrams, Gaillardet diagrams, geochemical ratio bivariate diagrams, the chloride alkalinity indices, and SI. The results reveal that water–rock interactions are the primary process of ion concentrations in the study region, primarily driven by the dissolution of minerals, such as silicate, halite, and gypsum. In addition, cation exchange and human activities, such as the application of fertilizer and pesticide, are also important factors altering the major ion chemistry of groundwater. No evident correlation was found between the SI and the depth of the phreatic aquifer within the 0–50 m depth range. While groundwater in the study area is generally suitable for agricultural irrigation with respect to sodium hazards, appropriate drainage systems should be established prior to irrigation to mitigate salinity hazard.

The tectonic nature of the Yangtze Block during the Middle Devonian and its paleogeographic relationship with Gondwana are critical for understanding the mid-Paleozoic tectonic evolution of East Asia. We present an integrated study of detrital zircon U–Pb geochronology, sedimentary petrology, and structural analysis of the Middle Devonian Yangmaba and Guanwushan formations at the northwestern margin of the Yangtze Block. Detrital zircon age spectra show three major peaks: 1000–900 Ma (Grenvillian), 850–720 Ma (Rodinia breakup), and 650–500 Ma (Pan-African–Caledonian). These age patterns correlate strongly with those of pre-Devonian strata within the Yangtze Block but differ significantly from Gondwanan terrains (e.g., Tethyan Himalaya and Western Australia). This distinct signature clearly indicates that the provenance of the Yangtze Block during the Middle Devonian was not directly derived from the synchronous detrital input from Gondwana. Paleoproterozoic (∼1600 Ma) and Archean (∼2500 Ma) zircons were derived exclusively from the Yangtze Craton basement, indicating dominant sediment recycling from underlying strata. Tectono-sedimentary analyses indicate that the Early Paleozoic foreland basin was transformed into an intracratonic depression during the Middle Devonian. Regional uplift led to extensive erosion of Silurian strata, forming a “recycled sediment system” that shifted provenance from orogenic input to intracratonic reworking. Sedimentary evidence supports this transition: sandstones exhibit high textural maturity and high compositional maturity, distinct from typical foreland basin fills. Our study demonstrates that Middle Devonian sediments were mainly sourced from intracratonic recycling, with Gondwana-type zircon ages representing inherited records from early Paleozoic external inputs that were subsequently reworked during the Middle Devonian. These findings not only provide evidence that the Yangtze Block was not directly derived from Gondwana during the Middle Devonian but also offer key geological constraints for clarifying the Mesozoic evolutionary history of the Yangtze Block and reconstructing its tectonic affinity with Gondwana. In summary, this study reaches a clear conclusion: during the Middle Devonian, the Yangtze Block received no synchronous detrital input from Gondwana, and its detrital materials were not directly sourced from Gondwana but originated from the sedimentary recycling of underlying strata.

Photovoltaic-thermal (PVT) systems, which harness the full solar spectrum, are attracting substantial research attention. By integration of electrical power generation with thermal energy extraction, these systems enhance overall energy efficiency. However, existing studies often focus on individual parameters, lacking a comprehensive investigation of the combined effects of nanofluids, channel geometries, and coolant volumetric flow rates. This study presents a novel PVT system tailored for high-rise residential applications featuring a lightweight aluminum alloy structure and a parallel full-channel collector configuration. Thermoelectric performance and photovoltaic (PV) cell temperature distribution were analyzed experimentally and via CFD-FLUENT simulations using water, a 40% ethylene glycol solution, and a 3% Al₂O₃-water nanofluid across volumetric flow rates ranging from 0.02 to 0.20 L/s. Experimental results demonstrate that increasing the volumetric flow rate significantly improves the convective heat transfer effectiveness. The 3% Al₂O₃-water nanofluid exhibits superior thermal conductivity, achieving a combined thermoelectric efficiency of 76.97% at 0.20 L/s, followed by water (74.09%), while the 40% ethylene glycol solution yields the lowest efficiency (70.62%). Simulation results indicate that the collector’s flow channel geometry constitutes the intrinsic physical mechanism governing PV cell temperature field uniformity, whereas the volumetric flow rate serves as the key external parameter modulating this mechanism’s efficacy. Higher flow rates enhance cell cooling and improve temperature uniformity across the PV module, albeit at the expense of reduced coolant exergy. A significant synergistic effect exists between coolant type and flow rate: under high volumetric flow conditions, the 3% Al₂O₃-water nanofluid, leveraging intensified turbulence and high thermal conductivity, achieves both the lowest cell temperature and minimal standard deviation in cell temperature. However, its application is limited in subzero environments due to its freezing point (−1 to −2 °C). Although the 40% ethylene glycol solution delivers lower thermoelectric overall efficiency, it offers broader operational temperature tolerance. This work establishes a theoretical foundation for coolant selection and operational optimization of PVT systems, providing valuable insights for advancing renewable energy utilization.

The development of efficient and durable nonplatinum-based electrocatalysts for the hydrogen evolution reaction (HER) remains a key challenge. This study explores the heterojunction between titanium dioxide nanotubes (TiO₂ NTs) and molybdenum disulfide quantum dots (MoS₂ QDs) as a viable alternative to platinum-based HER electrocatalysts. TiO₂ NTs were synthesized via anodization, while MoS₂ QDs were electrosynthesized chronopotentiometrically, followed by heterojunction formation via immersion/adsorption. The optimized TiO₂ NTs/MoS₂ QDs electrocatalyst exhibited significantly enhanced HER activity, achieving an overpotential of 617 mV at 100 mA cm⁻² (η¹⁰⁰), a notable improvement over 927 mV observed for bare TiO₂ NTs. Electrochemical impedance spectroscopy (EIS) revealed a dramatic reduction in charge transfer resistance from 475 to 9.9 Ω after MoS₂ QDs deposition. A Tafel slope of 106 mV dec⁻¹ indicated a Volmer−Heyrovsky HER mechanism with second-order kinetics, as confirmed by kinetic modeling. Structural and morphological characterization (XRD, SEM, TEM, and EDX) confirmed the successful heterojunction formation. This work highlights the potential of TiO₂ NTs/MoS₂ QDs as scalable and efficient electrocatalysts for sustainable hydrogen production, offering a promising alternative to platinum-based systems.

This study explores the kinetic and thermodynamic aspects of aniline adsorption on activated carbon produced from result fruit seeds (Phoenix dactylifera). The carbon material (ACPD) was developed using two distinct activation methods: chemical activation with sulfuric acid (ACPD + H₂SO₄) and physical activation using nitric acid (ACPD + HNO₃). Description of the equipped adsorbents was attained via X-ray diffraction (XRD), Fourier-transform infrared spectroscopy (FTIR), and thermogravimetry analysis (TGA). Adsorption performance was evaluated under various conditions, including changes in dosage of adsorbent, contacting time, solution temperature, pH, and initial adsorbate concentration. The results shown that sulfuric acid activation significantly enhanced aniline removal efficiency, raising it from 12.27% to nearly complete removal (≈100%). Moreover, the chemical activation improved the initial adsorption rate, suggesting a greater affinity and capacity of ACPD + H₂SO₄ for the aniline uptake. The adsorption procedure was further analyzed through kinetic modeling via pseudo-first-order and pseudo-second-order models. The experimental information aligned extra closely by the pseudo-second-order model of both types of activated carbon, as evidenced by higher correlation coefficients and close agreement with the calculated equilibrium adsorption capacities (q_e). Thermodynamic parameters confirmed that aniline adsorption onto ACPD + H₂SO₄ is a spontaneous and exothermic process, demonstrated by the negative value of ΔG°, ΔH°, and ΔS°. In contrast, adsorption onto ACPD + HNO₃ was characterized by positive values of these parameters, indicating an endothermic nature, where higher temperatures favored increased adsorption. The adsorption isotherm results were assessed by Langmuir, Freundlich, and Temkin modeling. The Temkin isotherm had the maximum correlation coefficient (R² = 0.9675).

Mutations in the lysosomal enzyme arylsulfatase B result in the genetic disorder mucopolysaccharidosis VI. Current treatment for mucopolysaccharidosis VI requires intravenous enzyme replacement therapy which suffers from incomplete biodistribution. Alternative therapeutic approaches based on small molecules acting as enzyme stabilizers or pharmacological chaperones facilitate the transport of mutant enzymes to the lysosome and may offer improved biodistribution. Herein we describe the development of a facile microwave-assisted reductive amination to synthesize N-alkyl substituted analogs of praziquantel. The analogs were then tested for their ability to stabilize wild-type arylsulfatase B against thermal denaturation. We identify one analog that does not inhibit recombinant arylsulfatase B but can stabilize it against thermal denaturation as a potential lead compound in the treatment of mucopolysaccharidosis VI.

Galectins, β-galactoside-binding soluble proteins, are involved in a multitude of biological functions and several diseases, so numerous galectin inhibitors, from small molecules to multivalent glycoconjugates, have been developed and investigated as tools for therapeutic applications. Notably, multivalent ligands on a biocompatible backbone offer a promising perspective for creating high-performance selective inhibitors with nanomolar affinity. Leveraging the oxidative polymerization of 5,6-dihydroxyindole (DHI), a key intermediate of eumelanin pigments, here, we present the synthesis and complete nuclear magnetic resonance characterization of a submicromolar multivalent ligand of galectin-3 based on a naturally biocompatible eumelanin backbone. The integration of several complementary techniques, namely, UV–vis spectrometry, dynamic light scattering, isothermal titration calorimetry, and biolayer interferometry, in the investigation of galectin-3–eumelanin-related ligand interactions, allowed us to calculate the K_D and to propose a model for the protein–polymer interaction.

In this study, we evaluated and compared the cytotoxicity and DNA damage-inducing effects of two porphyrins conjugated with cisplatin at two different positions on the pyrrolic rings (3-cis-PtTPyP and 4-cis-PtTPyP) with free cisplatin after exposure to white light. Both porphyrin molecules induced DNA damage and cytotoxic effects at lower concentrations (0.5–5 μM) when exposed to light. These molecules were more cytotoxic than free cisplatin to the human melanoma cell line exposed to white light since the observed IC₅₀ values were 2.02 μM (3-cis-PtTPyP), 2.12 μM (4-cis-PtTPyP), and 13.25 μM (cisplatin). In addition, the results indicate that the treatment with these cisplatin-porphyrins followed by white light exposure was more cytotoxic to the melanoma cell line than to the keratinocyte cell line. Furthermore, both porphyrins presented higher DNA damage ability than free cisplatin, with 3-cis-PtTPyP being the most genotoxic. It was also observed that both cisplatin-porphyrins significantly denatured egg albumin under light exposure, indicating a potential protein denaturation ability. Additionally, in silico analyses generated significant insights regarding the toxicological characteristics of both cisplatin-porphyrin compounds and their safety regarding clinical use. These findings demonstrate the effects of these cisplatin-conjugated porphyrins and highlight their differences from the conventional chemotherapeutic cisplatin.

The UV–vis absorption bands of optically dense samples are broad, overlapped, saturated, nonlinear, and have minor peaks suppressed; often, the minor peaks are representative of the analytically noteworthy lowest-energy electronic transitions (S₀ to S₁). Conventional UV–vis methods limit the accurate analysis of optically dense samples. This study introduces the use of derived UV–vis absorbance spectra (A_D = A × 10^–A) as a tool for the facile analysis of highly absorbing optically dense samples in their original form, without any pretreatment or alteration. The derived UV–vis absorbance spectrum (A_D) is obtained by multiplying the function 10^–A with the absorbance data (A) of the sample. The A_D spectral profile rises in the interval 0.001 < A < 0.434 due to the increasing function A, then decreases in the interval 0.434 < A < ∞ due to the function 10^–A. A maximum is obtained at 0.16 in the A_D spectrum, representing an absorbance of 0.434. The A_D spectra amplify obscured spectral features, behave well in the linear regime of the Lambert–Beer law, suppress noise- and saturation-dominated regions of the original absorbance spectra, and eliminate the need for dilution (which may introduce errors) or for specialized cuvettes with reduced path lengths. Especially, the A_D peak at 0.16, corresponding to a 0.434 absorbance value, serves as a robust and quantifiable spectral descriptor.

Groundwater in North America is contaminated with per- and polyfluoroalkyl substances (PFAS) at more than 9500 locations. A major source of this contamination is aqueous film-forming foam (AFFF), widely used for fire suppression at military facilities and airfields. Many of the thousands of PFAS remain poorly characterized and are not amenable to targeted quantitative analytical methods, which allow them to remain undetected. Suspect screening, an analytical strategy that searches for potential or likely compounds from a predefined list without requiring analytical reference standards, combined with liquid chromatography-high resolution tandem mass spectrometry (LC-HRMS/MS), has emerged as an alternative or complementary approach to classical targeted analysis. Herein, an accessible suspect screening workflow was developed using data-dependent acquisitions and the NIST suspect list of 4712 PFAS, processed with TraceFinder software, followed by FreeStyle MS² spectral management. Eleven PFAS were identified in AFFF-impacted groundwaters, including six compounds previously undetected by targeted experiments: 1H-perfluoropentane, 1H-perfluoroheptane, perfluorobutylsulfonamide (FBSA), perfluorohexanesulfonamide (FHxSA), perfluoropropanesulfonamide (FPrSA), and perfluoropropanesulfonic acid (PFPrS). Direct sample injection imposed sensitivity limitations, likely preventing the detection of additional PFAS present at lower concentrations. Nevertheless, the simplicity and reduced software investment requirements of this workflow make it a promising approach for broad adoption by the scientific community.

Environmentally persistent free radicals (EPFRs) and reactive oxygen species (ROS) play critical roles in the oxidative toxicity of atmospheric particulate matter (PM). This study analyzed size-resolved PM from four functional zones─ocean, traffic, construction, and canteen─in Xiamen to investigate the characteristics of EPFRs, ROS, and oxidative potential (OP). Research results show that the canteen zone exhibited the highest EPFR concentrations (9.12 × 10¹³ spins/m³), which is related to cooking fume emissions and gas combustion. EPR results showed oxygen-centered radicals (g > 2.0040) dominating traffic and ocean PM, whereas construction and canteen samples contained mixed radical types with broader line widths. Aqueous extracts of PM generated substantial amounts of hydroxyl radicals (·OH) and organic radicals (·R). OP_m^DTT for samples in the four areas is 24.22(±4.90) nmol/min/μg (canteen), 5.90(±2.13) nmol/min/μg (traffic), 6.24(±2.60) nmol/min/μg (construction), 22.21(±13.69) nmol/min/μg (ocean). Canteen and ocean aerosols exhibited relatively high OP despite lower transition-metal content, indicating the involvement of EPFRs and organic components beyond classical metal-driven pathways.

We have investigated the tumoricidal potential of derivatives of protocatechuic acid (PCA) against tumor cells of hematological malignancies (lymphoma and myeloma). PCA (3,4-dihydroxy benzoic acid) belongs to the class of phenolic acids that naturally occur in many plant-derived foods, including olives and white grapes. PCA is a major metabolite of anthocyanin and shows strong in vitro and in vivo antioxidant activity. Novel derivatives of PCA were synthesized by adopting several different strategies, including the formation of amide derivatives, conjugation of carbohydrate moieties employing click reaction, and esterification of PCA with the inclusion of chlorine to form additional derivatives. PCA and its derivatives significantly reduced the viability and long-term growth of the myeloma cells in a dose-dependent manner. Furthermore, the PCA and its derivatives demonstrated dose-dependent tumor cell death via the significant release of lactate dehydrogenase following exposure. The PCA chloride derivative was significantly more effective compared to the other derivatives tested. PCA and its derivatives induce apoptosis of the lymphoma cells and downregulate the expression of PD-L1, suggesting its possible role in disrupting the signaling of the checkpoint pathway, thus regulating the growth of the tumor cells of hematological malignancies. Together, our data demonstrated that PCA and its novel derivatives have therapeutic applications against hematological malignancies.

A green and practical method was developed for the screening of pesticide residues in fruit juice samples using a deep eutectic solvent (DES)-based microextraction technique coupled with gas chromatography–flame ionization detection (GC-FID). The DES, synthesized from thymol and octanoic acid at a 1:2 molar ratio, was employed in a vortex-assisted dispersive liquid–liquid microextraction (VA-DLLME) system, with ethanol serving as a sustainable dispersive solvent. This method enabled efficient extraction and preconcentration of six organophosphates and two pyrethroid pesticides. Complete chromatographic separation was achieved within 11 min. To ensure accurate quantification in complex matrices, matrix-matched calibration (MMC) was employed for each fruit juice type. Calibration curves were constructed using blank matrix extracts spiked with standard pesticide solutions, allowing compensation for matrix effects, such as signal suppression or enhancement. The use of MMC, combined with matrix-specific blank corrections, significantly improved analytical reliability and accuracy. The method exhibited excellent analytical performance, with limits of detection ranging from 0.6 ng L^–1 to 0.06 mg L^–1, enrichment factors between 56 and 168, and acceptable precision (RSD < 4.3% for repeatability; < 6.7% for reproducibility). The simplicity, affordability, and reliability of GC-FID render the method highly suitable for routine testing in industrial and service laboratories. Although ideal for rapid screening, confirmatory MS analysis is recommended for complex or unknown matrices. Representative chromatograms support the method’s reliability and validate its practical utility for pesticide residue analysis in fruit juice samples.

This communication proposes two indices to quantify hydrogen utilization efficiency and compare biofuels and e-fuels on a common energy basis: Hydrogen-Energy Share coefficient, HES [MJ_H2/kg_fuel], and its complementary, Hydrogen Energy fraction, HES% [MJ_H2/MJ_fuel]. Mass- and energy-balanced data sets are normalized to 1 MJ of produced-fuel (lower heating value). External-energy demand is disaggregated into feedstock provision, synthesis-plant operation, and renewable power for green hydrogen (G-H2) electrolysis. Then, the metrics are applied across 11 industrially relevant pathways, 5 e-fuels, and 6 biomass-to-liquids biofuels, as a compact demonstration data set. The analysis is restricted to liquid fuel routes; hydrogen storage vectors (e.g., ammonia and LOHCs) are outside the present scope. Total energy input spans an order of magnitude, from 0.19 MJ_H2/MJ_HVO to 2.62 MJ_H2/MJ_e-FT. In e-fuel pathways, most input is the electricity used to produce G-H₂ (1.6–2.0 MJ_H2/MJ_e-fuel) with HES up to 60 MJ_H2/kg_e-CH4 and HES% ≥ 100%. Bioroutes use little electrolytic hydrogen but depend on sustainable biomass y (0.08–1.06 MJ_biomass/MJ_biofuel); HES ranges 3–38 MJ_H2/kg_biofuel and HES% ≤ 80%. Defined purely from energy balances, HES/HES% are proposed as first-order hydrogen-energy metrics to be used alongside, rather than instead of, detailed techno-economic and environmental assessments. These indexes make the electricity-versus-biomass trade-off explicit and intuitive in the deployment discussion: bioroutes where low-carbon power is scarce but biomass is available, electrofuels where cheap clean power and concentrated CO₂ are colocated.

Inflammation and oxidative stress are central mediators of acute and chronic diseases. Here, we present a chitosan-stabilized silver–nimesulide coordination complex engineered to enhance anti-inflammatory and redox-modulating performance while enabling controlled drug release. Spectroscopic and crystallographic analyses confirmed the formation of an Ag–NMS coordination core embedded within a polymeric chitosan matrix. The biocomposite significantly reduced carrageenan-induced edema, MPO activity, and lipid peroxidation, while modulating thiol-dependent redox responses. These findings demonstrate that coordination-driven polymeric stabilization improves the therapeutic profile of nimesulide and supports further preclinical investigation of this multifunctional biocomposite.

Chitosan (CS), a naturally abundant biopolymer mainly sourced from marine crustacean waste, has emerged as a sustainable alternative to conventional, nonbiodegradable synthetic polymers in food packaging due to its intrinsic biocompatibility, nontoxicity, higher sustainability, biodegradability, and excellent film-forming ability. Furthermore, CS exhibits a remarkable dual role as both a reducing and capping agent in the green synthesis of silver nanoparticles (AgNPs). In the present work, CS-based nanocomposite films embedded with green AgNPs were produced via a straightforward one-step UV photoreduction method. CS simultaneously acted as a reducing and capping agent for AgNPs obtained in situ and as a rigid matrix for their confinement. By varying the UV exposure times (15, 45, and 90 min), the morphology and size of the NPs were characterized using transmission electron microscopy (TEM), revealing a predominantly spherical shape with an average diameter of ∼60 nm. In parallel, each resulting film was thoroughly analyzed using different techniques to evaluate the impact of UV radiation and in situ AgNP formation on the polymers’ physical and structural properties, including wettability, moisture content, swelling degree, water solubility, surface morphology, roughness, and mechanical behavior. In addition, antibacterial efficacy was assessed against both Escherichia coli and Staphylococcus aureus, demonstrating inhibition of both Gram-positive and Gram-negative strains. Moreover, the silver ion release in aqueous media (pH 7) was quantified via ICP-OES. The simplicity, scalability, and effectiveness of the proposed method underscore the potential of the AgNPs@CS film as a sustainable antibacterial material for next-generation food packaging solutions.

The drive to miniaturize sensing footprints to the micro- and nanoscale has been motivated by reduced sensor real estate, lower sample consumption, and quick response times. However, there remains a limited understanding of how reducing sensor active areas impacts analyte–sensor interactions at fixed analyte concentrations. Using gold nanoparticles as a model analyte, we demonstrate that diminishing sensor active areas are associated with a nonlinear enhancement of analyte surface densities without changing the solution concentration. This behavior is rationalized by correlating the reduced sensor dimensions to an increase in the “effective” analyte availability per surface site. Consequently, sensors with reduced footprints would require substantially fewer analyte molecules to achieve surface densities comparable to those of macroscopic sensors. The resulting increase in nanoparticle surface density further translates into enhanced signal intensities in surface-enhanced Raman detection, arising from the higher density of nanoparticle–substrate plasmonic hotspots within a fixed optical measurement footprint. Overall, the work highlights how micro- and nanoscale sensors with active areas approaching the dimensions of the measurement footprint of highly sensitive transducers (e.g., nanowires or plasmonic hotspots) maximize the benefits of sensor miniaturization.

Rare earth elements (REEs) are critical components in emerging technologies, but their mining and refining processes are often laborious, costly, and environmentally damaging. Developing green and efficient separation methods for REEs is crucial. Biomolecular approaches using lanthanide-binding proteins and peptides show promise for selective REE extraction and separation. In this study, we present the design and characterization of a genetically encoded fluorescence indicator (GEFI) construct that combines a superfolder green fluorescent protein (sfGFP) with a dual lanthanide-binding tag (2×dLBT). The 2×dLBT insert induces conformational changes in sfGFP upon lanthanide binding, modulating the fluorescence intensity. The sfGFP-2×dLBT biosensor exhibited distinct fluorescence responses to different lanthanide ions, with the highest dynamic range observed for heavy REEs like dysprosium (Dy³⁺). Interestingly, the sensor displayed an antithetical response, where low concentrations of lanthanides initially quenched the fluorescence, but higher concentrations led to a significant fluorescence increase (1.5-fold). The Ca²⁺ ion on the other hand showed only a dose-dependent quenching of the fluorescence response. Based on these observations, the biphasic response of the biosensor to lanthanides was eliminated by pretreating the sensor with calcium, which further expanded the dynamic range up to 3-fold for Dy³⁺. The lanthanide-selective and concentration-dependent fluorescence changes of the sfGFP-2×dLBT biosensor demonstrate its potential as a platform for developing specific sensors for various REEs. These sensors could enable rapid and cost-effective determination of REE composition in complex mixtures, facilitating the separation and recovery of critical REEs from electronic waste and other REE-containing sources.

Chlorophyll derivatives, such as chlorin e6, are natural products with promising properties as photosensitizers (PS); they are highly abundant, and their extraction is a relatively straightforward process. Therefore, they serve as an ideal starting point for the rational design of new photosensitizers with enhanced properties. In this project, the photophysics of chlorin e6 trimethyl ester (TMEe6), along with its derivatives with zinc (ZnTMEe6) and pyridine (PyrTMEe6), have been computationally characterized. Spectra and transition rate constants for absorption, fluorescence, phosphorescence, and intersystem crossing were computed using the implementation of the analytical solution of Fermi’s golden rule via the path integral formalism including vibrational effects. The Adiabatic Hessian model was employed in conjunction with TDDFT CAM-B3LYP/def2-SVP geometries, Hessians, and energies of the involved singlet and triplet states. The Tamm–Dancoff approximation (TDA) was used to optimize the triplet states due to triplet instabilities. The computed spectra are reasonably close to the experimental ones, with some differences in vibrational bands, but good agreement with (0–0) bands, with deviations of less than 0.05 eV in band maxima, and up to 0.2 eV if TDA/TDDFT is used. Calculated rates for fluorescence and ISC are of the same order of magnitude as the experimental data available, which is approximately 10⁸ s^–1. Our results suggest that the main intersystem crossing (ISC) channel for TMEe6 and PyrTMEe6 involves coupling between S₁ ⇝ T₂, and for ZnTMEe6 between S₁ ⇝ T₃. Particularly, the addition of zinc leads to a destabilization of the T₃ state, making the S₁ and T₃ states almost isoenergetic. This change results in an enhancement of the ISC rate by a factor of 2.19 when compared to TMEe6. Pyridine addition enhances ISC rates for channels S₁ ⇝ T₁ and S₁ ⇝ T₃, but not for the main channel S₁ ⇝ T₂. This ultimately increases the total ISC rate by 41%. This methodology provides a better understanding of the photophysics of these molecules that could not be observed with the usual energy gaps and spin–orbital coupling matrix elements. It could therefore aid in the development of a rationally designed synthetic protocol for porphyrinoid photosensitizers.

Evaluating the intrinsic properties of various compositions of composite solid electrolyte (CSE) membranes to determine their suitability for further development in electrochemical cells is a challenging process. In this study, the inherent characteristics of CSE membranes related to the homogeneity of their ionic conductivity were assessed by using Nyquist plots and the relative standard deviation (RSD) of ionic conductivity measurements. Among six combinations of carboxymethyl chitosan (CMCh, C), paracrystalline ZSM-5 zeolite (Z5AH, Z), and LiClO₄ (L), the two membranes CZL₁₀ (10 wt % LiClO₄) and CZL₂₅ (25 wt % LiClO₄) displayed similar Nyquist plots across three regions of each membrane. These two samples also exhibited relatively low RSD values of ionic conductivity, 31.06% and 40.48%, respectively. The relatively low conductivity RSD reflects the membrane homogeneity. The uniformity of ionic conductivity of the CZL₁₀ membrane with the lowest RSD value was further confirmed by the surface homogeneity observed through AFM analysis. Continuous incorporation of CMCh–Z5AH in the CZL₁₀ membrane contributes to the surface uniformity. Meanwhile, the DSC data and water contact angle of CZL₂₅ supported its conductivity uniformity. The uniformity of the surface arises from consistently spaced misfit dislocations. The approach offers a simple, cost-effective, and efficient method to identify suitable CSE compositions for further evaluation in battery and fuel cell applications.

Leishmania braziliensis is the primary causative agent of American tegumentary leishmaniasis (ATL), a critical parasitic tropical neglected disease. The chemotherapeutic arsenal has limited efficacy and significant toxic effects that lead to an urgent need to develop new medicines. Using the “drug repurposing” approach, histone-modifying enzyme inhibitors have been the subject of developing new drugs against neglected parasitic diseases. In this work, furamidine, a known diphenyl furan inhibitor of human Protein Arginine Methyltransferase (PRMT), along with a library of 31 developed analogues, was tested for leishmanicidal activity against L. braziliensis in the in vitro infection of macrophage assay. The most active and selective leishmanicidal analogue, BSF2 (EC₅₀ of 0.64 μM (95% CI: 0.56–0.72), SI of 17.36), was further investigated by dual RNA-seq at 0.16 μM BSF2. The dual-transcriptome detected only 10 genes with significant differential expression (FDR ≤10%) in L. braziliensis related to ubiquitination, chromatin remodeling, and peroxisomal membrane transport pathways, following BSF2 treatment of infected macrophages. In addition, BSF2 had a significant effect (FDR ≤5%) on the expression of 577 genes in the infected macrophages, including the downregulation of TNF, IL-17, NF-κB, and Toll-like receptor pathways. This work opens new venues for developing new chemotherapy for leishmaniasis based on BSF2 or derivatives and highlights the dual transcriptome as a valuable phenotypic assay tool to investigate host–parasite interactions for antileishmanial drug discovery.

Wastewater from the batik textile industry contains diverse pollutants, including dyes, heavy metals, inorganic salts, and organic compounds, which are challenging to treat. Electroflotation has attracted increasing interest as a potential solution owing to its environmental friendliness and effectiveness against a wide range of pollutants. However, most previous studies have focused on improving electroflotation performance through anodic processes, while optimization of cathodic materials has received limited attention. In this study, nickel foam (NF) was investigated as a cathode material for the electroflotation treatment of batik wastewater. The NF cathode outperformed commercial electrodes due to its high electrical conductivity, large surface area, and low hydrogen evolution overpotential. Surface modification of NF via electrodeposition of nickel (NF/Ni) and nickel hydroxide (NF/Ni–OH) further enhanced electroflotation performance. Using an NF/Ni–OH cathode and a carbon rod anode in a NaCl electrolyte, the electroflotation process effectively removed dyes (Methyl Orange, 98.82%; Reactive Black 5, 99.87%; Methylene Blue, 97.75%), heavy metals (Cd, 58.7%; Cu, 45.3%; Zn, 91.4%; Cr(VI), 9.3%), and silicate (21.0%) at – 0.8 V vs Ag/AgCl over 60 min. The removal mechanisms of dyes, heavy metals, and silicates were elucidated, and the large surface area of NF-based cathodes was shown to enhance hydrogen bubble generation and floc flotation, thereby improving pollutant separation. These findings indicate that NF-based cathodic electroflotation is suitable for the simultaneous removal of dyes, silicates, and heavy metals such as Cd, Cu, and Zn from batik wastewater under optimized conditions, with good reproducibility and reusability over repeated cycles.

The self-assembly and drug release of amphiphilic polymers are critically controlled by synergistic molecular forces and polymer architecture. Therefore, elucidating the self-assembly behavior of amphiphilic polymers, based on the entropy effect mediated by water molecules, is of significant importance for designing functional nanomicellar carriers. To advance the design of functional nanomicellar carriers, this work innovatively exploited the dual functionality of 6-aminopenicillanic acid (6-APA), a key semisynthetic penicillin intermediate, by grafting it onto alginate via acylation, creating an amphiphilic alginate-grafted penicillanic acid derivative (AM-Alg-APA). This molecular design uniquely integrates inherent antibacterial activity with tunable self-assembly driven by entropy-mediated hydrophobic effects in aqueous systems. The synthesized AM-Alg-APA was able to autonomously form spherical micelles, displaying a hydrodynamic diameter of 568.69 nm with a polydispersity index (PDI) of 0.28 and a zeta potential of −34.8 mV in aqueous solution. This system further demonstrated responsive colloidal behavior to variations in the pH and ionic strength under simulated physiological conditions. Critically, micellar morphologies arose from synergistic intermolecular forces and segmental entropy optimization, enabling efficient encapsulation of hydrophobic triclosan (TCA) via high-shear processing and its controlled release via non-Fickian diffusion. Beyond demonstrating cytocompatibility with MC3T3-E1 cells, the micelles leveraged the grafted 6-APA to confer significant antibacterial activity against S. aureus and E. coli. The multifunctionality, including entropy-regulated self-assembly, stimuli-responsive drug delivery, intrinsic antimicrobial action, and biocompatibility, establishes AM-Alg-APA micelles as innovative platforms for wound-targeted drug delivery in advanced medical dressings.

This study explores the addition of thyme and cinnamon essential oils into poly(lactic acid) (PLA) and poly(butylene adipate-co-terephthalate) (PBAT) blends to enhance their properties for sustainable packaging applications. The essential oils were added at 5 and 10 wt % into PLA/PBAT blends (80:20, wt %), and their effects on melt flow behavior, thermal and rheological properties, mechanical performance, and morphological structure were evaluated. Results indicate that the addition of essential oils substantially alters the properties of PLA/PBAT blends. Cinnamon oil showed a marked increase in the melt flow index, indicating a pronounced plasticizing effect, while thyme oil promoted enhanced ductility, increasing elongation at break from approximately 101% for the neat blend to about 171% at 10 wt % without compromising structural integrity. Thermal analyses revealed slightly enhanced thermal stability, with T_max shifting by approximately 5–8 °C, and modifications in dynamic crystallization behavior. Rheological assessments confirmed a reduction in complex viscosity, which decreased by roughly 40% at low frequencies, along with the predominance of viscous behavior in oil-containing samples. Mechanical tests showed that although essential oils generally reduce modulus and tensile strength─with Young’s modulus decreasing by about 15–25% depending on oil type─thyme oil contributes to higher elongation at break and improved toughness, increasing toughness by approximately 2.5-fold at 10 wt %. SEM analysis confirmed the immiscibility between PLA and PBAT and showed that essential oil incorporation alters the phase morphology. Overall, the findings highlight the potential of essential oils as functional additives capable of modulating the properties of biodegradable polymer blends for active packaging systems.

This in vitro study aimed to assess the effects of the inorganic elements in charcoal-based dentifrices on the bovine enamel in terms of surface morphology and composition. Enamel surfaces (n = 10/group) obtained from bovine incisors were brushed with the conventional toothpaste Oral-B Complete (OBC; negative control), the whitening toothpaste Colgate Luminous White Expert (LWE; positive control), and the activated charcoal-based dentifrices Colgate Natural Extracts Purifying (CNE), Curaprox Black Is White (CBW), and Oral-B 3D White Mineral Clean (OBW). Enamel samples were analyzed using microenergy-dispersive X-ray fluorescence spectrometry (μ-EDXRF), surface roughness (R_a), contact angle (CA), and scanning electron microscopy (SEM). FT-Raman and Fourier-Transform Infrared (FTIR) spectroscopy and SEM were used to analyze the particulate fractions of the dentifrices. Enamel R_a varied between 0.029 (0.006) and 0.037 (0.006) and demonstrated no significant between-group difference. The CA values ranged from 90.59 (13.16) in the OBC to 102.6 (13.32) in the CBW, with no significance. μ-EDXRF revealed significant mineral loss with the OBC and CNE, while SEM confirmed deeper abrasion patterns linked to larger heterogeneous particles. FT-Raman and FTIR spectroscopy validated the compositional profiles, identifying silica, carbonates, hydrogen peroxide, and charcoal that explain the observed changes. Overall, charcoal-based dentifrice CNE produced the greatest mineral depletion and heterogeneity, whereas LWE, CBW, and OBW maintained more intermediate or protective effects.

The dissolution behavior of carbonate rocks in acidic environments is a fundamental process in reactive flow through porous media, with key applications in reservoir stimulation and carbon storage. Although many studies have examined dissolution kinetics in homogeneous rocks dominated by calcite or dolomite, the influence of compositional and structural heterogeneity remains poorly constrained, particularly in microbial carbonates typical of Brazil’s Pre-Salt reservoirs. This study investigates the acid dissolution of a magnesian-calcite stromatolite, considered an analog of the Barra Velha Formation, and compares it with two reference materials: Indiana Limestone and Silurian Dolomite. Static dissolution experiments were performed using 0.5 M hydrochloric acid. Dissolution behavior was quantified through average reaction rates and complemented by high-resolution X-ray microtomography, which enabled visualization and quantification of internal morphological evolution during the experiments. Results reveal substantial variation among stromatolitic facies, with dissolution rates increasing from Layer A to Layer C despite an opposite trend in magnesian-calcite content. Layer C exhibited the most extensive structural alteration and greatest mass loss, whereas Layer A showed slower kinetics and minimal modification. Indiana Limestone displayed intermediate behavior, while Silurian Dolomite was the least reactive. These findings demonstrate that, under the experimental conditions investigated and considering the stromatolite samples and fluid system used, microstructure and pore architecture exert a stronger control on carbonate dissolution rates than mineralogical composition alone under conditions of negligible fluid movement.

Detection of microRNAs (miRNAs), which are small noncoding RNAs whose deregulation is strongly associated with various diseases, represents a progressively more important issue in clinical diagnostics. Among other approaches, field-effect transistor biosensors (bioFETs), characterized by rapid, accurate, and label-free detection, provide powerful platforms to develop miRNA-devoted detection devices. Biosensing via bioFETs primarily depends on the ability of complementary probes, immobilized on electrodes, to specifically capture miRNAs and transduce the binding into a detectable electrical signal. A critical factor for bioFET performance is the ionic strength. On the one hand, it reduces electrostatic repulsion, facilitating the association between negatively charged strands; on the other hand, it increases charge screening, which affects the detection capabilities. The balance between these opposite effects remains poorly understood, limiting the optimization of assay conditions. Here, we investigate the impact of ionic strength on detecting the clinically relevant miRNA 141 (miR-141) by acquiring the electrical signals over time at progressively higher concentrations of target using a custom-made extended gate (EG) bioFET. We found that both the hybridization affinity and the detected charge of the target are slightly affected by the ionic strength, which essentially modulates the organization of the capturing layer. Optimal analytical performance is achieved at 200–300 mM ionic strength, providing useful insights into reliable label-free miRNA detection by bioFETs under different conditions and supporting their potential future application in clinical settings.

Bottom-up fabrication techniques, such as Selective Area Deposition, have gained attention in the field of nanotechnology due to their ability to unlock novel structures as well as improve sustainability in fabrication; however, these techniques are incompatible with sustainable chemical solution deposition techniques. In this paper, a novel selective area deposition technique is introduced that is compatible with chemical solution deposition. This new technique combines the utility of selective area deposition with established solution-based film deposition. Using the deposition of barium titanate as a model system, an aqueous precursor solution with high selectivity for the hydrophilic regions was successfully deposited on a hydrophobic/hydrophilic patterned Pt/Si substrate. The substrate was coated with a hydrophobic 1-octadecanethiol self-assembling monolayer that was selectively oxidized by exposure to UV-generated reactive oxygen species. The oxidized molecules were dissolved in ethanol to recover the hydrophilic Pt surface before depositing the precursor solution. The spin-coated precursor solution showed great selectivity for the exposed regions of the substrate after a 25 min UV exposure. The deposited barium titanate test structures were recognizably stripe-like down to a feature size of 27.8 μm, and the smallest recognizable feature size achieved was 15.6 μm, offering potential as a sustainable micropatterning process for films deposited by CSD.

Human serum albumin (HSA) plays a significant role in the transportation of steroid hormones through noncovalent interactions of low affinity. The binding between HSA and estradiol and testosterone has been a subject of investigation through experimental tools. While some studies suggest that HSA carries sex steroid hormones through a unique binding site, others propose that this interaction occurs through two or three binding sites, indicating a lack of consensus regarding the mechanisms underlying these interactions. In view of this, the present study used molecular docking, molecular dynamics, and quantum biochemistry to obtain more insights into the binding of estradiol, dihydrotestosterone, and testosterone to HSA. Molecular docking indicated that fatty acid binding sites 1 (FA1) and 6 (FA6), located respectively in subdomain IB and between subdomains IIA and IIB, are particularly promising targets for more robust investigations. The hormones exhibited considerable flexibility within subdomain IB, with dihydrotestosterone showing the greatest structural stability. This hormone also demonstrated the highest stability within FA6, which was markedly greater than that observed at FA1. Quantum mechanics calculations suggested that the three hormones exhibit similar interaction energies for the FA1 binding site, with estradiol predicting a marginally lower energy of interaction. Dihydrotestosterone was the only hormone that exhibited both the highest structural stability and the lowest energy of interaction when bound to FA6. Overall, the results suggest that the FA1 and FA6 binding sites generally do not favor the formation of strong interactions, except in the HSA-FA6:Dihydrotestosterone complex, where the hydrogen bond LEU481(HN-main chain):DHT(O17) played a crucial role in stabilizing conformations of both high and low theoretical energy of interaction. This observation aligns with the established fact that the interaction between HSA and sex steroid hormones is weak. Moreover, the present study found that dihydrotestosterone exhibits a heightened tendency to bind to FA6 in comparison to estradiol and testosterone. This tendency may critically regulate DHT serum transport, bioavailability, and half-life, while also creating a pharmacologically relevant hotspot for competition with fatty acids and FA6-targeting drugs, with potential implications for hormonal homeostasis and drug-hormone interactions in physiological and pathological conditions.

Pancreatic ductal adenocarcinoma (PDAC) is a highly aggressive cancer that accounts for 95% of cases of pancreatic cancer. It develops in the ducts and shows high drug resistance. In this study, we proposed a framework to predict the pharmacokinetic (PK) properties of repurposed drugs for PDAC using artificial intelligence (AI). Initially, the molecular features of repurposable drugs for PDAC were generated through three types of molecular descriptors: RDKit, MACCS, and ECFP6. Then, the corresponding absorption (Caco-2 cell permeability), distribution (volume of distribution), metabolism (CYP2C9 inhibitor), excretion (half-life), and toxicity (hERG) properties of the drugs were obtained from ADMETlab 3.0. We constructed AI models such as multilayer perceptron (MLP), random forest (RF), extreme gradient boosting (XGB), and one-dimensional convolutional neural network with different combinations of molecular descriptors as the input. The performance of the models was evaluated on an open-access data set, Therapeutics Data Commons (TDC), and using evaluation metrics. Our results show that the highest-performing molecular descriptor combination and AI models vary with respect to the PK properties. Models on the PDAC data set achieved a mean absolute error (MAE) of 0.18 (MACCS+XGB), Spearman correlation (SC) of 0.39 (MACCS+RF), area under the precision-recall curve (AUPRC) of 59.44% (MACCS+ECFP6+MLP), SC of 0.68 (RDKit+ECFP6+XGB), and SC of 0.77 (MACCS+RF) for absorption, distribution, metabolism, excretion, and toxicity, respectively. The corresponding values on the TDC data set are an MAE of 0.26 (RDKit+MACCS+MLP), an SC of 0.62 (MACCS+ECFP6+MLP), an AUPRC of 67.11% (RDKit+MACCS+ECFP6+1D-CNN), an SC of 0.39 (MACCS+RF), and an SC of 0.92 (RDKit+XGB/RDKit+MACCS+RF). These results suggest that combining molecular fingerprints with AI can effectively model PK properties. This approach supports the use of AI for accelerating drug repurposing, especially for disease conditions.

The conducted study reports fabrication and characterization of lightweight, flexible carbon veil (CV) heaters as potential low-voltage thermal management devices for lunar applications. Flexible heaters are crucial in aerospace systems for controlling component temperatures, ensuring operational reliability, and removing moisture from instrument panels, spacecraft, and satellites operating under extreme environmental conditions. Conventional heaters, typically constructed from metals such as stainless steel, CuNi44, or Inconel 600, are limited by their high areal density and weight, restricted operating temperature ranges, and significant thermal expansion. The CV heaters proposed and tested here offer significant advantages over these conventional metal-based heaters, including low areal density (∼17 g/m²), negligible linear thermal expansion (1.5 × 10⁻⁶ K⁻¹), high flexibility, and cost-effectiveness, making them ideal for extraterrestrial environments. Such properties can also address the transport challenges associated with delivering heavy metallic heaters from Earth to the Moon. The studied CV heaters were fabricated by integrating nonwoven carbon fiber CV mats with copper foil electrodes and coating the heaters with a thin film of water-repellent silicone layer, thus enabling rapid, uniform Joule heating. Thermal performance was evaluated under near lunar temperature conditions: ambient (24.5 °C), elevated (+120 °C, simulating lunar daytime), and subambient (−18 °C, partly simulating lunar night). In all cases, the CV heaters rapidly achieved surface temperatures exceeding 400 °C, while the central heating zone in contact with the ice reached 280−340 °C. Under these conditions, ice specimens melted completely within 5.45−8.50 min, depending on the environmental temperature. The CV heaters demonstrated stable and repeatable thermal performance, maintaining structural integrity and electrical functionality throughout repeated heating cycles, mechanical bending, and cryogenic exposure to liquid nitrogen (−196 °C). These results represent terrestrial proof-of-concept validation. In a true lunar environment, where convective heat transfer is negligible and oxidation is absent, heater performance is expected to further improve due to reduced heat losses. Overall, the findings establish carbon veil heaters as promising low-mass, conformable, and energy-efficient thermal devices for future lunar infrastructure, including ice melting, harvesting water, thermal regulation of habitats and equipment, and protection of electronic and mechanical systems under extreme extraterrestrial conditions.

A series of mononuclear-aromatic des-A-triterpenoids (MADATTS) and des-A-triterpenoids (DATTS) were simultaneously detected in terrestrial oils from the Baiyun Sag, Pearl River Mouth Basin, South China Sea. Besides five previously reported MADATTS, i.e., C₂₃ mononuclear-aromatic des-oleanane (C₂₃MADAO), C₂₃ mononuclear-aromatic des-ursane (C₂₃MADAU), C₂₄MADAO, C₂₄MADAU, and C₂₆MADAU, this study identified a novel molecular marker in these oil samples, namely C₂₆ mononuclear-aromatic des-oleanane (C₂₆MADAO). C₂₆MADAO elutes before C₂₆MADAU in m/z 187 and 352 → 187 chromatograms, with a molecular ion at M⁺·352, base peak ion at m/z 187, and diagnostic ion fragment at m/z 199, 213, and 337. MADATTS with the same carbon number and identical substitutions on the B-ring exhibit strong positive correlations in their chromatographic peak abundance but show no evident correlation with the DATTS counterparts that share corresponding similar molecular skeletons, indicating that the formation mechanisms of the two series of compounds are different. In addition, the chromatographic peak abundance of both MADATTS and DATTS shows strong correlations with the C₂₉ diasteranes/C₂₉ regular steranes (C₂₉-DiaSt/C₂₉-St) and C₃₀ rearranged oleananes/C₃₀ hopane ((I + II + III)/C₃₀H), which possibly reflects that their formation process is jointly controlled by terrestrial organic inputs and the catalysis of acidic clay minerals. Based on the sedimentary facies characteristics, conventional biomarker parameters, and distribution patterns of MADATTS and DATTS, this study finely reclassifies the Baiyun Sag oils into five groups and provides a comprehensive interpretation of their origins across different subregions.

Increasing environmental awareness and the scarcity of nonrenewable resources have accelerated the development of biodegradable composites derived from natural materials. This work explores the influence of potato starch as a microscale biomodifier and jute and banana fibers as macroscale reinforcements on the mechanical, thermal, and morphological performance of poly(butylene adipate-co-terephthalate) (PBAT)/polylactic acid (PLA) biocomposites. Six distinct composite systems─raw and starch-coated jute, banana, and their hybrid combinations─were fabricated by using compression molding to evaluate the combined effects of starch coating and fiber hybridization. The experimental results reveal that starch modification significantly enhanced fiber–matrix adhesion, leading to increased density, crystallinity, and interfacial compatibility as confirmed by Fourier transform infrared and differential scanning calorimetry analyses. Starch-treated banana composites exhibited the highest compressive strength (5.12 MPa) and modulus (691 MPa), while hybrid jute–banana systems showed an improved balance between stiffness and ductility. Tensile and flexural results followed similar trends: the starch-coated banana composites attained the greatest tensile strength (41.33 MPa) and bending strength (26.71 N/mm²), while the hybrid composites presented superior flexural modulus (1492 N/mm²) and impact energy absorption (41.08 kJ/m²). The overall improvement in strength, modulus, and toughness highlights the synergistic effect of starch treatment and fiber hybridization on interfacial bonding and load transfer efficiency. These biocomposites exhibit the potential for sustainable applications such as biodegradable packaging, automotive interior components, and structural panels where environmental compatibility and mechanical reliability are essential.

Complexation of radiometals by chelators allows for convenient radiolabeling of molecules of interest for the preparation of radiopharmaceuticals. In the chelator family, triazacyclononane (TACN)-based macrocycles have been used ubiquitously over the last 40 years, and many bifunctional derivatives have been developed. Despite this diversity, researchers commonly make their chelator selection based on practical factors like (commercial) availability and compatibility with the desired radionuclide, acknowledging that these considerations often outweigh achieving ideal in vivo pharmacokinetics. In this study, we generated and preclinically evaluated four gallium-68-labeled anti-CEA Nanobody-based tracers carrying different TACN-derivatives: p-NCS-Bn-NOTA, p-NCS-Bn-NODAGA, NODAGA-Sq, and NODAGA-NHS. Since the macrocyclic chelator is highly similar in these derivatives─they all present a NOTA ((1,4,7-triazacyclononane-1,4,7-triacetic acid) scaffold─the effect of the bioconjugation handle on the pharmacokinetic properties could be examined in a side-by-side comparison. The four PET tracers were prepared and could easily be labeled with gallium-68. Then, their stability, target affinity, and hydrophilic character were determined in vitro. Next, their in vivo biodistribution was evaluated using PET/CT imaging in a subcutaneous tumor mouse model. Despite their high structural similarity, notable differences in pharmacokinetics were observed in vivo, more specifically in the tumor and liver signal. Tracer [⁶⁸Ga]Ga-NODAGA-Sq-NbCEA was found to be the best performer in our study, with a tumor signal 1.6-fold higher than [⁶⁸Ga]Ga-NODAGA-NbCEA and a tumor-to-liver ratio 1.5-fold and 1.7-fold higher than that of [⁶⁸Ga]Ga-NOTA-Bn-NCS-NbCEA and [⁶⁸Ga]Ga-NODAGA-Bn-NCS-NbCEA, respectively. By comparing this tracer to the negative control [⁶⁸Ga]Ga-NODAGA-Sq-R3b23, specific tumor targeting was demonstrated.

The serine/threonine kinase AKT1 (RAC-α protein kinase) functions as a central node of the PI3K/AKT/mTOR signaling pathway, regulating key biological processes such as glucose uptake, lipid metabolism, cell growth, and survival. Persistent activation of this pathway has been strongly implicated in the pathogenesis of metabolic disorders, particularly obesity and metabolic dysfunction-associated steatotic liver disease (MASLD), where it contributes to insulin resistance, hepatic steatosis, and progression toward steatohepatitis. Despite its recognized importance, the development of selective AKT1 inhibitors for metabolic disease applications remains limited. In this study, we implemented an integrated computational pipeline that combines quantitative structure–activity relationship (QSAR) modeling, structure-based virtual screening, molecular docking, Gaussian accelerated molecular dynamics (GaMD) simulations, and MM-GBSA binding free energy analysis to identify novel AKT1 inhibitors. A total of 9361 raw bioactivity records were retrieved from the ChEMBL database and systematically curated to yield a high-quality data set of 2711 compounds with validated IC50 values. QSAR models constructed from this data set demonstrated robust predictive power and were employed to prioritize potential active scaffolds. Subsequent virtual screening and docking identified several promising candidates, with NPC134413, NPC277306, and NPC469442 exhibiting superior binding affinities (−9.42, −9.36, and −9.07 kcal/mol, respectively) compared to the cocrystallized reference ligand (−7.09 kcal/mol). Molecular dynamics simulations confirmed the stability of these complexes, revealing persistent hydrogen bonds and ionic contacts with critical catalytic residues, including Met281, Glu234, Asp292, and Lys277. Structural stability was further supported by RMSD, RMSF, RoG, and PCA analyses, which demonstrated restricted conformational fluctuations in the ligand-bound states. MM-GBSA free energy calculations reinforced these findings, with NPC469442 (−48.54 kcal/mol) displaying the most favorable binding energetics, surpassing the reference complex. Overall, this integrative framework highlights structurally diverse and energetically favorable AKT1 inhibitors with strong therapeutic promise for obesity and MASLD. The results provide a rational basis for advancing these hits toward experimental validation and underscore the utility of combining QSAR-guided screening with GaMD simulations for drug discovery in metabolic diseases.

As a dispersant for coal–water slurry (CWS), sulfonated acetone formaldehyde condensate dispersant (SAF) has advantages in synthesis process, cost, and performance, but its application in the industrial production of CWS is constrained due to its weak adsorption affinity with the coal surface, especially as the desorption phenomenon becomes more pronounced with increasing temperature. In this paper, the modification of SAF was conducted to achieve effective adsorption on the coal surface and a wider temperature adaptation range. The molecular structure of the modified SAF (MSAF) was characterized using Fourier transform infrared (FT-IR) spectroscopy, and the interface characteristics of coal/water were studied through measurements of contact angle, adsorption of dispersants, and ζ-potential. Additionally, the effect of temperature changes on the properties of CWS prepared with different dispersants was investigated. The results indicated that compared with the CWSs prepared from dispersants SAF and NSF (napthalenesulfonate formaldehyde condensate), the CWS prepared from dispersant MSAF had pseudoplasticity, higher concentration, better fluidity, and superior stability and could be suitable for a wide temperature range. Correspondingly, the action mechanisms of MSAF as a high-performance dispersant for CWS were elucidated. The studies expand the application of SAF-based dispersants in the field of CWS, providing a demonstration of the modification of CWS dispersants.

Additive manufacturing using stereolithography enables the fabrication of intricate small-scale parts, making it ideal for biomedical applications such as prostheses and scaffolds. This study evaluates the mechanical reliability and biocompatibility of photocurable acrylic resins modified with graphene-based nanomaterials, graphene (G) and graphene oxide (GO), to address limitations in their use for biomedical products, where high reliability and predictable performance under mechanical stress are critical to ensuring safety and functionality. Through mechanical testing and Weibull distribution modeling, it was found that GO significantly enhances the characteristic strength (σ_θ) of the resin, improving its performance under mechanical stress; however, the reliability of this strength decreased as evidenced by a reduction in the Weibull modulus (m). Postprinting washing, aimed at reducing cytotoxic leaching, improved biocompatibility with cell viability exceeding 90%, though it slightly decreased the compression strength and increased the variability. GO-modified resins exhibited enhanced mechanical and biocompatibility profiles compared to G-modified resins, which showed limited interaction with the resin matrix. These findings offer important insights for optimizing mechanical reliability and biocompatibility, advancing the development of materials suitable for safe and reliable human-body contact in regenerative medicine.

Water electrolysis is an effective method for producing hydrogen, which is a valuable alternative to fossil fuels. However, the presence of chloride ions can cause significant structural degradation, and electrolysis systems compatible with seawater must be developed. In this study, phosphate was added to an electrolyte simulating seawater electrolysis, and the effects on the corrosion resistance of ferritic (Type 430) and austenitic (Type 304 and 316) stainless steels were investigated using electrochemical techniques. The phosphate-induced changes in the passive films on the steels were examined using X-ray photoelectron spectroscopy (XPS). The phosphate in the electrolyte enhanced the pitting corrosion resistance of all the stainless steels. However, excessive phosphate concentrations promoted the partial dissolution of the passive film, particularly for the 430 steel. XPS analysis showed that phosphorus was incorporated into the passive film as phosphate for every type of steel in this study, which likely enhanced the pitting corrosion resistance. Cyclic polarization measurements of the 430 steel indicated that the pH-buffering action of the phosphate in the electrolyte suppressed pitting propagation. These findings provide fundamental insights into the role of phosphate additives in stabilizing stainless steels, which may contribute to the improved safety of seawater electrolysis systems.

β-Glucans are carbohydrate macromolecules with significant clinical and biotechnological applications, whose biological properties are enhanced through chemical modifications, such as sulfation. This study aimed to chemically engineer sulfated derivatives of the (1→6)-β-d-glucan lasiodiplodan and to evaluate how different degrees of sulfation influence its antioxidant, antimicrobial, and antiviral activities. The chemically engineered sulfated derivatives LAS-S1 (DS 0.11) and LAS-S2 (DS 0.51) were synthesized using the sulfating agent chlorosulfonic acid, with different solvents: N,N-dimethylformamide (solvent/stabilizer) and pyridine (proton-neutralizing agent). Sulfation improved the solubility and enhanced the biological activities of both derivatives. LAS-S2 demonstrated better antimicrobial and antiviral activity than LAS-S1. Sulfation was shown to contribute to ·OH and H₂O₂ scavenging activity, with a dose-dependent effect related to both the concentration of the sulfated compound and its degree of sulfation. The fungistatic and bacteriostatic effects were demonstrated against Escherichia coli, Listeria monocytogenes, Salmonella enterica Typhimurium, Candida albicans, and Candida tropicalis. LAS-S2 exhibited potent inhibition of respiratory syncytial virus (RSV) in vitro, with a high selectivity index (>724.63), and interfered with multiple stages of viral replication. These findings highlight sulfation as an effective strategy to enhance the biological functions of lasiodiplodan. LAS-S2 emerges as a safe (noncytotoxic) and promising candidate for biotechnological and pharmaceutical applications, including novel antimicrobial and antiviral treatments. Future studies should focus on elucidating structure–activity relationships, optimizing sulfation patterns, and evaluating the in vivo efficacy and pharmacological properties of sulfated lasiodiplodan derivatives.

Crystallization (granulation) is a common and commercially undesirable phenomenon in honey, as consumers generally prefer liquid products. Conventional thermal treatments can liquefy crystallized honey, but are often associated with deterioration of quality sensitive attributes. In this study, microwave liquefaction was evaluated as an alternative to conventional water bath heating (65 °C for 25 min), and its effects on the quality of three Jordanian unifloral honeys (Centaurea, Ballota, and Echinops) were assessed. Crystallized honeys were subjected to microwave treatment at three nominal power levels (30, 60, and 90%) using systematically optimized power and time combinations specific to each botanical origin, and the outcomes were compared with conventional heating. Microwave processing achieved complete crystal dissolution in all honey types, with liquefaction time decreasing as microwave power increased and varying according to botanical origin, whereas conventional heating resulted in incomplete crystal removal under the applied conditions. Both processing methods caused moderate reductions in moisture content, pH, total phenolic content, and enzymatic activities (diastase and invertase). However, these changes were consistently less pronounced following microwave treatment. Total soluble solids, electrical conductivity, and sugar composition were largely unaffected by either method. Although hydroxymethylfurfural content increased after thermal processing, all values remained within Codex specified limits. Overall, the results demonstrate that botanical origin dependent optimization of microwave liquefaction enables rapid and effective decrystallization while better preserving key quality attributes compared with prolonged conventional heating. These findings support microwave processing as a controllable alternative for honey liquefaction within regulatory limits, while emphasizing the need for honey specific optimization to ensure consistent quality preservation across different botanical origins.

Avonenzone (AVO) and tris-biphenyl triazine (TBPT) are ultraviolet (UV) filters commonly used in sunscreen formulations. Their combination enables broad-spectrum photoprotection and improved photostability. Despite their widespread and emerging use, the simultaneous quantitative analysis of these highly hydrophobic compounds remains analytically challenging, particularly in complex formulation matrices. In this study, an isocratic HPLC method was developed and validated for the simultaneous determination of AVO and TBPT. Chromatographic separation was achieved using a reversed-phase RP-18 column (125 Å, 3.9 mm × 300 mm, 10 μm) with a mobile phase composed of acetonitrile, isopropyl alcohol, and 2% aqueous phosphoric acid (42:42:16, v/v/v). The flow rate was set to 1.0 mL/min, with an injection volume of 20 μL and a column temperature of 30 °C. Detection was performed at 358 nm for AVO and 310 nm for TBPT. Method validation was conducted in accordance with ICH Q2(R1), including evaluation of specificity, linearity, limits of detection and quantification, accuracy, precision, and robustness. Method robustness was systematically assessed using a Box–Behnken Design (BBD) as a Quality-by-Design tool to identify critical chromatographic parameters and define a reliable analytical domain. The method demonstrated excellent linearity over the 0.5–32 μg mL^–1 range, high accuracy, acceptable precision, and adequate sensitivity for both analytes. Specificity was confirmed using a representative laboratory-prepared sunscreen formulation, demonstrating the method’s ability to handle complex matrices without interference from formulation excipients. The BBD analysis confirmed the robustness and reproducibility of the method under small deliberate variations of critical parameters. Overall, the proposed method provides a simple, reliable, and reproducible isocratic analytical approach for the simultaneous quantification of AVO and TBPT. Its applicability to complex sunscreen matrices and its emphasis on robustness rather than ultrafast separation make it particularly suitable for routine quality control, formulation development, and stability studies, supporting current and future sunscreen research in an evolving regulatory landscape.

Microglia are the resident immune cells of the central nervous system. Activation-induced proinflammatory responses of microglia are associated with various neurodegenerative diseases, and therefore, inhibitors against microglial inflammatory responses are promising candidates for the treatment of those diseases as well as efficient tools to investigate the involvement of microglia in the pathologies. Here, we focused on meroterpenoids (MPs), which are hybrid compounds of a terpenoid and a nonterpenoid moiety such as a polyketide, phenol, alkaloid, or amino acid. We constructed a structurally diverse library of MPs by expressing combinations of enzymes catalyzing various biosynthetic steps, including polyketide synthesis, prenyl transfer, prenyl chain epoxidation, terpene cyclization, and postcyclization tailoring reactions, in Aspergillus oryzae as a heterologous host. The compounds obtained were purified, and the resulting library was screened for inhibitory activity toward activated microglia. Initial screening with immortalized mouse-derived BV2 microglial cells identified three hits with potential anti-inflammatory activity, namely, andrastin-type MPs 4c, 8c, and 9c. Follow-up study with primary cultures of rat microglia enabled us to calculate the half-maximal inhibitory concentrations (IC₅₀) and the difference between the concentrations exhibiting efficacy and cytotoxicity. The IC₅₀ values of 4c, 8c, and 9c for the release of interleukin-1β (IL1β) and interleukin-6 (IL6) were smaller than those of minocycline, but the safety margins of 4c, 8c, and 9c were narrower due to the cytotoxicity. However, their effects were more reproducible than that of minocycline at the concentrations tested. Compounds 4c, 8c, and 9c appear to be potential lead compounds for the development of inhibitors against proinflammatory responses of microglia, which warrant further optimization and in vivo pharmacology studies.

Pyrolysis is a potential way to realize clean and efficient utilization of tar-rich coal. Pyrolytic efficiency is controlled by both the intrinsic properties of coal and the external pyrolysis conditions. The intrinsic properties of coal are primarily determined by its formation environment. This study revealed the pyrolysis mechanism under varied coal-forming environments (intrinsic factor) and pyrolysis conditions (external factor). The BS coal formed in a deep-water reducing environment has excellent tar yield potential due to its high vitrinite content. The ST coal from a shallow-water reducing environment is more inclined to generate gas and semicoke. The study further reveals that the pressure mainly promoted the secondary reaction by prolonging the retention time of volatiles, thereby inhibiting the tar yield. This mechanism is resulted in decreased tar yields from 9.53% to 8.81% and from 4.91% to 1.91% for the two coal groups. Combining the characteristic of low viscosity at 300 °C for tar with the patterns of porosity and permeability changes in pyrolyzed coal samples under varying temperatures. Basing on these findings, this paper proposes a collaborative optimization strategy: optimizing vitrinite-rich coal sources and utilizing medium-temperature (300–400 °C) process conditions.

Interleukin-7 (IL7) plays a pivotal role in T cell biology; however, its therapeutic potential is constrained by its short half-life. Conventional chemical biotinylation frequently results in random modifications that compromise its bioactivity. This study endeavors to establish a prokaryotic system for the site-specific biotinylation of IL7 utilizing AviTag and underscores its advantages over random biotinylation in retaining functionality. A recombinant plasmid (pET-Dual-His-IL7-avi-birA) was constructed to coexpress AviTag-fused IL7 and BirA ligase, which was subsequently transformed into Escherichia coli BL21(DE3). Optimal expression conditions were determined as follows: cultivation at 37 °C with shaking at 200 rpm for 12 h following induction with 0.5 mM IPTG in the presence of 80 μM biotin. The expressed protein, predominantly localized in inclusion bodies, was purified using Ni-NTA resin supplemented with 250 mM imidazole. Biotinylation efficiency was confirmed through Western blot analysis and native polyacrylamide gel electrophoresis (PAGE). Functional characterization encompassed T cell proliferation and apoptosis assays employing CCK-8 methodology and flow cytometry, respectively, alongside comparative analyses against chemically randomized biotinylated IL7. Site-specifically biotinylated IL7 (biotin-IL7) was successfully generated and purified. It specifically bound streptavidin and retained T cell proliferative activity comparable to native IL7. Compared with randomly biotinylated IL7, site-specific exhibited stronger induction of T cell proliferation, less interference with antibody binding, and more effective downregulation of T cell apoptosis. The AviTag/BirA-based biotinylation system provides an efficient, economical, and scalable method for producing functional biotin-IL7 with enhanced stability and targeting potential. The key advantages of site-specific over random biotinylation were confirmed: preservation of IL7’s bioactivity, reduction of functional interference, and enhancement of therapeutic efficacy. This approach offers a paradigm for optimizing small therapeutic proteins, particularly in cancer immunotherapy, while highlighting the need to improve soluble expression and biotinylation efficiency.

A novel indole-fused benzimidazole fluorescent probe, I-BZ, was designed, synthesized, and characterized for selective imaging of intracellular lipid droplets (LDs) in human breast cancer cells (MDA-MB-231). The probe was prepared via condensation of 3-methyl-1H-indole-2-carbaldehyde with 4-methylbenzene-1,2-diamine and confirmed by ¹H/¹³C NMR and LC-MS/MS. Photophysical studies indicated that I-BZ exhibits ESIPT-based fluorescence, enabling sensitive detection of lipid-rich compartments. Cytotoxicity assays showed that low concentrations (0.5 μM) were biocompatible for live-cell imaging, whereas higher doses exhibited anticancer activity, with IC₅₀ values of 35 μM at 24 h and 15 μM at 48 h. Fluorescence microscopy in fixed and live cells demonstrated selective accumulation of I-BZ in LDs, validated by ethanol disruption and colocalization with Nile Red. Nuclear costaining with DAPI provided spatial context for precise visualization of cytoplasmic LDs. I-BZ shows great potential as a fluorescent probe for lipid droplet imaging, offering a robust tool for investigating lipid-associated processes in cancer biology.

Graphite rods from spent zinc–carbon batteries were upcycled into graphite oxide (GO) via a cathodic surface–plasma exfoliation process, enabling the simultaneous degradation of methyl orange (MO) dye and structural transformation of the graphite electrode. The MO degradation process followed a first-order kinetic model, achieving a 98.4% removal after 30 min of plasma treatment. Under the high-energy plasma environment, the graphite layers underwent exfoliation, partial reduction, and defect generation, producing GO enriched with oxygen-containing functional groups. This upcycled GO was subsequently employed as the active electrode material for symmetric solid-state supercapacitors by using PVA-based gel electrolytes. The GO/MO device, obtained from plasma treatment in the MO-containing electrolyte, exhibited significantly improved electrochemical performance, delivering a specific capacitance of 310.05 F g^–1 at 0.5 A g^–1 and an energy density of 15.5 Wh kg^–1. It also maintained 92.71% of its initial capacitance after 10,000 charge–discharge cycles.

The computation of the properties of associative fluids within Wertheim’s multidensity thermodynamic perturbation theory becomes particularly challenging when the reference system is composed of strongly anisotropic, nonspherical particles. We develop a simple and efficient framework that combines thermodynamic perturbation theory with the interaction site model formalism of Chandler and Andersen. The method enables an accurate treatment of associating fluids with anisotropic reference particles and is illustrated through calculations of the phase behavior and percolation properties of the primitive model of Laponite suspensions.

Time-resolved step-scan Fourier transform infrared (FTIR) difference spectroscopy was used to obtain (A₁^– – A₁) FTIR difference spectra from photosystem I (PSI) samples isolated from eight phylogenetically diverse cyanobacterial strains and one green alga, totaling 13 PSI preparations. These included samples from cells grown under far-red light and PSI in monomeric, dimeric, trimeric, and tetrameric states. Spectral profiles were shown to be independent of oligomeric state. Remarkably, all (A₁^– – A₁) FTIR difference spectra exhibited high similarity, underscoring the robustness of the technique and indicating minimal experimental variability. This congruence reveals a highly conserved environment for the phylloquinone cofactor at the A₁ binding site across diverse taxa. Conserved bands associated with the A₀ pigment further suggest structural continuity from A₀ to A₁. To leverage this consistency, we constructed a composite (A₁^– – A₁) FTIR difference spectrum by averaging all 13 spectra. This composite spectrum provides enhanced resolution, enabling unambiguous identification of previously unresolved bands. The fact that a highly resolved composite spectrum can be obtained by averaging demonstrates the similarity in the spectra from the different types of samples. Band assignments were refined using prior studies, yielding an improved spectral framework for future investigations of PSI electron transfer cofactors.

Conformational changes upon adsorption can significantly influence a molecule’s behavior at surfaces. In this study, we employ density functional theory (DFT) with the r²SCAN+rVV10 functional to investigate the adsorption characteristics of 2H-tetraphenylporphyrin (2H-TPP) on a Ag(111) surface. We find that 2H-TPP physisorbes readily on all adsorption sites, but chemisorption is rare and involves large molecular distortion. The most stable configuration is physisorbed and occurs above the bridge site with an adsorption energy of −6.35 eV, which is 0.95 eV lower in energy than the most stable chemisorbed configuration. Thus, on Ag(111) physisorption is more stable than chemisorption. These findings, supported by electron localization function (ELF) analysis, are contrary to what has been found for the Cu(111) surface, for which chemisorption is the most stable binding. This is further corroborated by potential energy surface calculations using the climate image-nudged elastic band (CI-NEB) method along two reaction pathways, which reveal a 1.2 eV reaction barrier from the physisorbed to the chemisorbed configuration. We have found a barrier of only 0.024 eV between adjacent physisorbed sites, which is large enough to render it immobilized at room temperature. The results provide compelling evidence that 2H-TPP physisorbs on Ag(111) and will not chemically bond under normal circumstances.

The PD-1/PD-L1 immune checkpoint is a pivotal target for cancer immunotherapy. Monoclonal antibodies (mAbs) targeting the PD-1/PD-L1 interaction have achieved clinical success but face limitations, including high production costs, suboptimal tumor penetration, and potential immunogenicity. To address these challenges, we present the DNA-linked Inhibitor Antibody Assay (DIANA)─a robust, high-throughput screening platform optimized for identifying and characterizing low-molecular-weight inhibitors of human PD-L1. DIANA integrates competitive binding with qPCR detection, enabling single-well determination of dissociation constants (K_d) and rapid screening of thousands of compounds. The assay was validated using three FDA-approved mAbs (atezolizumab, avelumab, and durvalumab), the PD-L1-binding macrocyclic peptide WL12, and the native PD-1 receptor, yielding K_d values consistent with the literature. DIANA demonstrated a broad dynamic range spanning more than 4 orders of magnitude, excellent robustness (Z′-factor = 0.94), and high tolerance to DMSO (up to 10%). We applied DIANA to screen two libraries: a 5,280-compound in-house library (pooled format) and a 1,298-compound commercial peptidomimetic library (individual format). While very weak initial hits were detected, none were confirmed in follow-up manual (non-HTS) experiments or in an orthogonal cell-based assay. Nonetheless, DIANA’s sensitivity, scalability, and minimal sample requirements establish it as a powerful tool for accelerating the discovery of next-generation PD-1/PD-L1 inhibitors and overcoming key limitations of conventional screening methods.

The quest for sustainable materials has stimulated extensive research into biobased carbon fibers, with lignin–cellulose composite fibers emerging as promising candidates. However, challenges persist, for example, the leaching of lignin during fiber spinning, which limits the process efficiency and carbon fiber yield. Thus, this work aims to understand the causes and the impact of lignin leaching. The lignin was varied in terms of source, extraction technique, and molecular weight, and the lignin yield, fiber morphology, and mechanical performance of cellulose–lignin composite fibers were elucidated. The results demonstrated that the lignin’s functional groups significantly influence lignin yield in spun fibers, and a high molecular weight is beneficial. An expressive decrease in lignin yield was observed for lignin with a higher content of polar functional groups such as carboxylic acid groups and a lower content of condensed lignin moieties. Furthermore, leaching of lignin was also associated with the observed defects and deteriorated mechanical properties of the precursor fiber. Addressing these challenges is thus critical for maximizing the potential of biobased carbon fibers, emphasizing the need to mitigate lignin leaching and optimize fiber processing parameters for enhanced fiber quality and performance.

Brachybotrys paridiformis polysaccharide (BPP) was extracted from the edible plant B. paridiformis, and its extraction conditions were systematically optimized using single-factor experiments combined with response surface methodology. Building upon the extracted BPP, an innovative hydrogel wound dressing was fabricated via a Schiff base reaction between oxidized BPP (OBPP) and O-carboxymethyl chitosan (CMCS). The resulting OBPP/CMCS hydrogel displayed a highly interconnected porous architecture and desirable swelling characteristics, along with excellent biocompatibility and the ability to promote human umbilical vein endothelial cells (HUVECs) migration in vitro. In vivo studies demonstrated the hydrogel’s outstanding wound-healing performance, characterized by accelerated wound closure and scar-suppressed tissue regeneration. By day 9, the hydrogel-treated group showed a significantly smaller wound area (7.59 ± 1.83%) compared with the control group (44.14 ± 18.22%). By day 15, the hydrogel group achieved nearly complete healing, featuring smooth, scab-free skin, in contrast to the incomplete recovery observed in other groups. These findings underscore the hydrogel’s strong potential as an effective and multifunctional wound dressing.

Pesticides, along with their well-recognized beneficial effects on crop productivity, are also known for their various harmful effects on human health. As a consequence of their extensive use, increasing concentrations of pesticides have been detected in the aquatic environment. To mitigate the health consequences related to environmental pesticide exposure, their removal from the water matrix becomes important. The removal of organophosphate pesticides (OPs) from water requires adsorbents that combine rapid kinetics, selectivity, and sustainable synthesis. In this study, a Cu-incorporated chitosan (Cu–CS) hydrogel was developed by using a simple aqueous route and evaluated for the adsorption of multiple OPs. A batch adsorption experiment with varying temperatures, pH, adsorbent dose, contact time, and adsorbate concentration was used to achieve efficient adsorption conditions for all the analytes. The hydrogel exhibited fast adsorption kinetics, reaching near-equilibrium within 5 min, and showed competitive adsorption capacities in the range of 17–24 mg g^–1 for most OPs. Adsorption behavior followed a pseudo-second-order kinetic model, along with the Langmuir isotherm, confirming chemisorption as the preferred mechanism for removal of OPs, along with additional support by physisorption as suggested by in-line R² values of the Freundlich isotherm model. The incorporation of Cu introduced coordination-driven selectivity among OPs, while the anomalously low adsorption of quinalphos was attributed to steric hindrance and limited accessibility of coordination sites. Unlike conventional chitosan-based and carbonaceous adsorbents that typically require longer contact times, Cu–CS hydrogel offers a favorable balance between adsorption capacity, kinetics, and biobased process simplicity. The significant removal efficiency (≥88%), except quinalphos, of the hydrogel in the groundwater sample demonstrates the potential of Cu-functionalized chitosan hydrogel as practical and rapid adsorbents for OPs remediation.

Flamboyant-mirim seed flour (FSF) emerges as a promising natural ingredient obtained from grains rich in proteins, carbohydrates, minerals, and bioactive compounds. This study aimed to characterize FSF and evaluate the effect of particle size on its chemical, physicochemical, technological, mineral, and functional properties. The seeds were milled using a knife grinder, and the flour fractions were separated through sieves of 0.710, 0.500, 0.355, and 0.250 mm. Analyses included proximate composition, technological, and functional parameters, and ¹H NMR spectroscopy was performed only for the selected 0.250 mm fraction (chosen due to its superior proximate composition) to assess solvent-dependent compositional variability. Data were acquired through triplicate sampling and statistically treated using ANOVA, Tukey’s test, and supervised multivariate analysis (PLS-DA). All analyses were performed in triplicate (n = 3), and PLS-DA was validated by Venetian Blinds cross-validation. The 0.250 mm fraction showed higher ash, lipid, protein, fiber, and mineral contents as well as elevated water solubility index and superior oil absorption, foaming, and emulsifying capacities. The 0.500 mm fraction exhibited the highest total phenolic content and antioxidant activity. PLS-DA analysis indicated that pH, soluble solids, color parameters, phenolics, and antioxidant capacity were the main discriminant variables among the samples. Overall, the results demonstrate the potential of FSF as a functional ingredient for innovative formulations in the food industry.

Skin wounds remain a clinical challenge, especially for burns and chronic wounds, and existing therapies seldom re-engage the rapid, scar-sparing repair programs observed in nature. Planarians are super-regenerators capable of rebuilding the entire organism from small fragments, and their extracellular vesicles might encode potent prorepair cues. But whether planarian-derived extracellular vesicles (EVs) can enhance mammalian skin healing is unknown. Therefore, we isolated EVs from a wild-type planarian flatworm collected in Sweden and evaluated their therapeutic activity in complementary wound models: a chicken chorioallantoic membrane assay and a human 3D skin model. In our models, planarian EVs significantly accelerated tissue regeneration and wound closure, and improved re-epithelialization and barrier integrity compared to controls. These data indicate that cross-species (xenogeneic) EVs from planarians carry bioactive factors capable of expediting cutaneous repair. Together, the results position planarian-derived EVs as a potential cell-free therapeutic strategy for burns and chronic wounds, motivating additional mechanistic and translational studies for clinical use.

New lipopeptide analogues of C₁₆–KTTKS, containing tyrosine (C₁₆–KTTKY) and glutamic acid (C₁₆–KTTKE) residues, were characterized by physicochemical and biological assays to understand their collagen stimulation and ability to control skin commensal microorganism growth. The presence of nanotapes based on stacked lipopeptide lamellae was confirmed by cryogenic transmission electron microscopy and small-angle X-ray scattering. Variations in zeta potential as a function of lipopeptide concentration indicated the electrostatic stability of C₁₆–KTTKE, while C₁₆–KTTKY was stable at a lower concentration, with a similar aggregation state. Circular dichroism spectra revealed a transition from random coil to β-sheet for both peptides with increasing temperature (up to 50 °C). Significant statistical reductions in cell viability below 70% were observed at concentrations above 0.00625 wt % for C₁₆–KTTKE and 0.00156 wt % for C₁₆–KTTKY, respectively. At higher lipopeptide concentrations, C₁₆–KTTKE promotes a decrease in total collagen production by human dermal fibroblasts; however, it has antioxidant properties. In contrast, C₁₆–KTTKY stimulates a considerable increase in the level of total collagen production. The lipopeptides were found to stimulate S. epidermidis growth, a microorganism very important for skin microbiota health. Therefore, both lipopeptides have interesting characteristics as active ingredients in antiaging cosmetic products.

Recently, oil and gas shows have been identified in both the Carboniferous Yanghugou Formation and the Ordovician Wulalike Formation in the southwestern Ordos Basin. However, oil-source correlation in this area is challenging because conventional biomarker parameters are inherently limited, and the two source rock systems exhibit pronounced maturity differences. As a result, traditional biomarker-based approaches often suffer from ambiguity and low reliability. To address these limitations, this study introduces multivariate statistical methods, including hierarchical cluster analysis (HCA) and Q- and R-mode factor analysis (FA). A total of 31 biomarker parameters from 47 source rocks and crude oil samples collected from Wells YT1, YT2, and YT3 were systematically integrated. On this basis, four composite indices were established: the Maturity Index (MI), Organic Matter Origin Index (OMOI), Water Salinity Index (WSI), and Organic Matter Source Index (OMSI). These indices were applied to construct oil-source correlation diagrams, thereby reducing the influence of single-parameter limitations and maturity differences on oil-source identification. The results indicate that the Yanghugou Formation source rocks are characterized by high organic matter abundance (average total organic carbon (TOC) of 4.29%), low maturity, and Type II₂ kerogen deposited in a paralic facies, whereas the Wulalike Formation exhibits lower TOC values (average 0.31%) and represents highly mature Type I marine source rocks. Multivariate statistical analysis shows that the biomarker characteristics of the Yanghugou oil sands are intermediate between those of the two source rock systems. The MI-OMOI diagram further demonstrates that the Yanghugou oil sands have a mixed origin, with contributions from both the Yanghugou and Wulalike Formations, while the Wulalike oils are predominantly self-sourced and self-reservoired. Overall, the composite indices method established in this study effectively improves oil-source identification accuracy under conditions of strong maturity contrast and provides new insights for hydrocarbon exploration in structurally complex areas.

Malaria remains a global health challenge exacerbated by emerging drug-resistant Plasmodium falciparum strains. Here, we report the design, synthesis, and biological evaluation of indole-based peptidomimetics against P. falciparum sensitive and multidrug-resistant strains. Structure–activity relationship analysis indicated that aromatic and halogen substituents, as well as modifications at the indole nitrogen and amide linkage, strongly influence potency and selectivity. LSPN954 (4i) and LSPN959 (4k) emerged as front-runner compounds, displaying low micromolar potency against the sensitive strain (IC₅₀^3D7 = 1.7 and 1.0 μM, respectively), low cytotoxic effects on HepG2 and HEK293 human cells (CC₅₀ ≥ 100 μM), and high selectivity indices (SI = 59 and 95, respectively). In addition, these compounds demonstrated a slow-acting profile, additive effects with artesunate, and retained efficacy against multiple resistant strains (Dd2, K1, Dd2^R_DSM265, and 3D7^R_MMV848), exhibiting no cross-resistance. These findings highlight indole peptidomimetics as promising scaffolds for antimalarial drug development, providing a foundation for further optimization toward potent, selective agents capable of overcoming current resistance mechanisms.

In ultraprecision manufacturing, achieving atomic-level planarization is essential for producing high-end optical components and semiconductor devices. Magnetorheological polishing (MRP) utilizes an external magnetic field to enable high-precision, low-damage, and efficient machining, offering a promising solution. However, the composition of the magnetorheological fluid can still be optimized to balance the material removal rate (MRR) and the surface quality. This study investigates the impact of different ceria morphologies, namely spherical, cubic, and octahedral, on magnetically-assisted chemical mechanical polishing (MCMP) of K9 optical glass, providing a comprehensive analysis of how abrasive morphology influences the MRR, surface roughness, and defect control. The results show that spherical ceria achieved the best surface precision, reducing the surface roughness (Ra) to 0.33 nm without any visible scratches. In contrast, octahedral ceria demonstrated exceptional stability and a high removal rate. These findings provide valuable theoretical insights into the selection and optimization of abrasive morphology in magnetorheological fluids and offer new directions for developing and optimizing technologies aimed at ultraprecision polishing.

Developing new two-dimensional materials for photovoltaics is a central strategy to address the world’s growing energy demands. Herein, we made a multilevel, first-principles computational investigation focused on the characterization of the 1T NiO₂ monolayer, evaluating its structural stability, vibrational modes and Raman spectrum, electronic, mechanical, and optical properties. Our investigation was done through first-principle calculations based on density functional theory for structural and ground state properties, complemented by many-body perturbation theory to accurately capture quasiparticle (G₀W₀) and excitonic effects, the latter being calculated with a maximally localized Wannier function-based tight-binding framework to describe the single particle states to solve the Bethe–Salpeter equation. Our calculations confirm that the 1T-NiO₂ monolayer is energetically, dynamically, thermally (at 300 K), and mechanically stable. We found an indirect electronic band gap of 2.20 eV at the G₀W₀ level. Furthermore, the optical properties are dominated by strong electron–hole interactions, resulting in a direct excitonic state at 1.34 eV and an exceptionally high exciton binding energy of 880 meV. Although this optical gap is ideally positioned for solar absorption, leading to a theoretical power conversion efficiency (PCE^SQ) limit of 32.66%, the high exciton binding energy makes exciton dissociation into free charge carriers unfavorable. Despite the strong light absorption, the highly excitonic nature of the 1T-NiO₂ monolayer makes it unsuitable for conventional photovoltaic applications but potentially promising for exciton-based optoelectronics or photocatalytic devices.

High-entropy oxides (HEOs) have recently attracted significant interest due to their tunable crystal structures, compositional versatility, and promising functional properties in energy storage, catalysis, and magnetic applications. Among various synthesis routes, solution combustion synthesis (SCS) offers a rapid and energy-efficient pathway for producing phase-pure HEO powders with controlled morphology. In this study, (CoCrFeMnNi)₃O₄ high-entropy oxide was synthesized via SCS using three different fuels, followed by postcombustion heat treatments at 800, 900, and 1000 °C for 1 h. The calcination temperatures were selected based on thermogravimetric analysis (TGA) and literature data. Phase formation, microstructural evolution, and elemental distribution were investigated by X-ray diffraction (XRD) and scanning electron microscopy coupled with energy-dispersive spectroscopy (SEM-EDS), while specific surface area and porosity characteristics of selected samples were evaluated by Brunauer–Emmett–Teller (BET) analysis and its corresponding Barrett–Joyner–Halenda (BJH) method. The results revealed that the choice of fuel significantly influenced the combustion characteristics, phase purity, and particle morphology, while the calcination temperature played a key role in grain growth and densification. Glycine at a stoichiometric ratio (Φ_e = 1) and calcination at 900 °C yielded the most favorable results, producing sharp spinel peaks consistent with the Fd3−m space group and elemental distributions closest to equimolar. TGA confirmed high thermal stability with <3% weight loss up to 1000 °C, while the citric acid route exhibited ∼25% mass loss due to residual organics. Postcalcination SEM analyses showed homogeneous microstructures with well-defined grains, particularly in glycine-derived samples, whereas excess fuel or unsuitable stoichiometry led to porous or amorphous products. BET/BJH analyses of glycine-derived samples prepared at the 1.0× fuel stoichiometry further confirmed the temperature-dependent textural evolution, showing a progressive reduction in specific surface area and porosity with increasing calcination temperature, in agreement with SEM-observed densification. This work provides a systematic comparison of fuel-dependent SCS synthesis for (CoCrFeMnNi)₃O₄ and establishes a synthesis parameter space for obtaining single-phase spinel oxides with controlled microstructures at relatively low processing temperatures.

Disilanylene-bonded thiophenophanes constitute a new class of σ–π-conjugated macrocycles with potential for unique solid-state behaviors. Herein, we report the synthesis of 2,2,3,3,5,5,6,6,8,8,9,9,11,11,12,12-hexadecamethyl-2,3,5,6,8,9,11,12-octasila-1,4,7,10(2,5)-tetrathiophenacyclododecaphane, c-Th4, via Pd-catalyzed cyclization. Single-crystal X-ray diffraction revealed a chair-like square geometry in which all thiophene sulfur atoms are oriented outward, and CH−π interactions assemble the molecules into columns along the crystallographic a-axis. Unlike the previously reported 1,4-phenylene analogue c-Ph4, which exhibits a thermosalient phase transition, c-Th4 undergoes no structural phase transition up to its melting point. Variable-temperature X-ray diffraction and differential scanning calorimetry confirmed little structural deformation and few thermal events or phase transitions with an increase in temperature, respectively. Comparative analysis indicates that the narrower bond angle of the 2,5-thienylene spacer restricts intramolecular motion and suppresses thermal responsiveness. These findings highlight the critical role of intramolecular free volume in the design of stimuli-responsive organosilicon macrocycles. In addition, we have added a brief clarification on how the narrower 2,5-thienylene bond angle reduces conformational freedom in c-Th4.

Niobium metal has a wide range of applications; however, the development of Nb-coated surfaces with antimicrobial activity remains unexplored. This study investigates the antimicrobial and antibiofilm activities of ammoniacal niobium oxalate (ANO) and develops a methodology to deposit it on titanium-functionalized surfaces to prevent bacterial colonization and biofilm formation. ANO is dispersed in water and characterized for particle size, Fourier transform infrared spectroscopy, X-ray diffraction, ζ-potential, and in vitro cytotoxicity. Its antimicrobial activity is assessed by microdilution and inhibition halo assays against Enterococcus faecalis, Escherichia coli, Pseudomonas aeruginosa, methicillin-resistant Staphylococcus aureus, Staphylococcus epidermidis, Streptococcus mutans, Candida albicans, and Candida glabrata. Antibiofilm activity is evaluated through biomass quantification, respiratory activity, and morphological analysis. Titanium surfaces functionalized with polyacrylic-acid–ANO films are tested under dynamic flow conditions for their antifouling properties in a multispecies biofilm model. ANO particles (∼450 nm) exhibit a negative charge, high crystallinity, and low cytotoxicity. The compound inhibits both Gram-negative and Gram-positive bacteria, even at low concentrations, and reduces the metabolic activity of mature biofilms. However, it does not remove aggregates or prevent adhesion and biofilm growth on titanium surfaces, indicating the need for further optimization of the functionalization conditions.

Covalent organic frameworks (COFs) are a promising class of crystalline organic polymers that can be processed into many different forms, with a majority existing as insoluble powders and thin films. Still, the optimization of crystallinity and orientation of COF thin films, a precondition for many applications, remains particularly challenging. To address this gap, this study employs grazing-incidence wide-angle X-ray scattering (GIWAXS) to examine solvent vapor annealing (SVA) as a postsynthetic method to enhance the structural ordering of imine-linked COF thin films. The SVA process was first systematically optimized for 1,3,5-tris(4-aminophenyl)benzene-p-phthalaldehyde (TAPB-PDA) COF thin films through kinetic and thermal studies, with an annealing temperature of 90 °C for 60 min being identified as the optimal treatment condition, which yielded a maximum increase in crystallinity. These optimized conditions were subsequently applied to TAPB-PDA thin films of varying thicknesses and those grown on a diverse range of substrates to evaluate the versatility of the SVA process. These conditions were then utilized for a series of six different COFs with varying chemical compositions and pore sizes. GIWAXS analysis was used to verify the crystalline structure of each COF as well as to obtain a comparative measurement of crystalline volume and orientational order before and after SVA. The SVA process significantly enhances crystallinity in four of the six COFs examined, particularly for those with larger pore sizes (>2.2 nm) and already exhibiting preferential alignment. In particular, 1,3,5-tris(4-aminophenyl)benzene-2,5-dihydroxyterephthalaldehyde (TAPB-DHPDA) and TAPB-PDA, both with a pore size of 3.6 nm, demonstrate significant increases in crystalline ordering, with up to a 9-fold increase in intensity and a 61% decrease in full width at half-maximum (FWHM) of the crystalline (100) diffraction peak. The solvent mixture (1,4-dioxane, mesitylene, and 11 M acetic acid) is hypothesized to facilitate this enhancement by enabling imine bond reversibility and creating an environment that promotes crystallite rearrangement. This work demonstrates SVA as an effective method to improve COF thin film quality.

Maytenus quadrangulata occurs naturally in the Brazilian biomes Caatinga and Atlantic Forest, and previous studies have demonstrated its potential as a source of bioactive molecules. In light of this, a phytochemical study of the chloroform extract of Maytenus quadrangulata branches was carried out, yielding the new triterpene 30-oxo-2,3-seco-lup-20(29)-ene-2,3-dioic acid (1) and a mixture containing the new semisynthetic triterpene 25-hydroxy-7-oxofriedelan-3α-yl acetate (2). In addition, seven known compounds were also obtained: friedelan-3-one (3), friedelan-3β-ol (4), friedelan-3α-ol (5), a mixture of long-chain fatty acids of β-sitosterol and lupeol-β-sitosterol alkanoate (6) and lupeol alkanoate (7), friedelane-3,7-dione (8) and 2,3-seco-lup-20(29)-ene-2,3-dioic acid (9). Structural elucidation of the isolated metabolites was performed using ¹H and ¹³C nuclear magnetic resonance (NMR). The chemical structures of the new compounds, 1 and 2, were confirmed by the analysis of two-dimensional NMR spectra (HSQC, HMBC, COSY, and NOESY). An in vitro cytotoxicity assay against the THP-1 and K-562 leukemia cell lines and an in silico analysis using ADMETLab 3.0 were performed for compounds 1 and 9. The novel triterpene (1) exhibited the highest cytotoxicity and the most favorable drug-like profile, underscoring its potential as an anticancer therapeutic.

Phycocyanin (PC), a bioactive phycobiliprotein from Arthrospira maxima, exhibits strong antioxidant and therapeutic potential; however, its spectroscopic characterization becomes challenging when PC is incorporated into complex biopolymeric matrices due to matrix-induced signal interference. In this study, photoacoustic spectroscopy (PAS) was evaluated as an alternative, matrix-tolerant technique for detecting PC encapsulated within polysaccharide-based polymeric matrices, including alginate, agavins, κ-carrageenan, and carboxymethyl cellulose. PC-loaded matrices were characterized by using PAS, UV–vis spectrophotometry, FTIR spectroscopy, and optical microscopy to assess optical absorption, structural features, and potential matrix–analyte interactions. PAS successfully reproduced the characteristic PC absorption band near 620 nm across all matrices and PC concentrations, even in optically dense or highly scattering samples, where UV–Vis transmission measurements are unreliable. FTIR spectra enabled differentiation among polymer matrices and revealed formulation-dependent variations attributable to physicochemical interactions with PC. Morphometric analysis showed substantial differences in encapsulate size and surface characteristics among formulations, although these differences did not affect PAS detection. Overall, the results demonstrate that PAS is a reliable, nondestructive method for identifying PC regardless of matrix composition, morphology, or optical heterogeneity, highlighting its potential as an analytical tool for nutraceutical characterization in biopolymeric delivery systems.

Adsorption is a highly effective method for eliminating excess fluoride from water. However, conventional adsorbents are constrained by limited adsorption capacities, subpar interference resistances, and low regeneration efficiencies. To overcome these limitations, this study adopts a one-pot synthesis method for the rapid preparation of Ce-based (Ce-MOFs) and Ce/Mg-based (Ce/Mg MOFs) metal–organic frameworks, yielding fluoride adsorbents with high adsorption capacities, remarkable interference resistances, and high regeneration performances. Optimal synthesis conditions comprised a Ce to terephthalic acid molar ratio of 1:5 and a Ce, Mg, and terephthalic acid molar ratio of 0.5:0.5:5 for Ce-MOFs and Ce/Mg MOFs, respectively. Both materials had removal efficiencies that exceeded 74% within a pH range of 2–10, indicating broad pH adaptability. Their outstanding F^– adsorption capacities were unaltered by most anions, demonstrating their strong affinity for fluoride ions. The adsorption processes exhibited a good fit with quasi-second-order kinetic and Langmuir models, validating the occurrence of single-layer chemical adsorption. The maximum adsorption capacities of the Ce-MOFs and Ce/Mg MOFs at 313.15 K reached 249.38 and 187.27 mg g^–1, respectively. Their negative Gibbs free energy, positive enthalpy, and entropy variations suggest that adsorption was spontaneous, endothermic, and increased the entropy of the system. Therefore, these materials have significant potential for use in fluoride removal owing to their superior fluoride capture capacities, resistance to anion interference, and rapid adsorption rates.

Poly(ether sulfone) (PES) ultrafiltration mixed matrix membranes containing zinc oxide (ZnO) nanoparticles were fabricated and evaluated for drinking water treatment, with emphasis on fouling control and pollutant rejection. Unlike most studies that use model foulants, membranes were tested with organic-rich surface water from the Guarapiranga Reservoir, enabling a realistic assessment under drinking water conditions. Membranes (0–1.0 wt % ZnO) were prepared by nonsolvent-induced phase separation and characterized (SEM, AFM, porosity, hydrophilicity, zeta potential, permeability). Crossflow experiments with raw water included resistance partitioning, Hermia model analysis, and foulant extraction. Low ZnO loadings (0.25–0.50 wt %) delivered the best performance, reducing total fouling resistance by about 84% relative to pristine PES and achieving flux recovery above 96%. Improvements were linked to a more negative surface charge (−26 to −31 mV) and favorable pore structure that promoted electrostatic repulsion and reversible deposit formation. Membranes in this range also showed higher rejection of natural organic matter, with greater removal of color, TOC, and UV₂₅₄ than both pristine PES and higher ZnO loadings. By contrast, the 0.75% ZnO membrane, despite its highest pure water permeability, exhibited greater irreversible fouling and lower rejection, while the 1.0% ZnO membrane behaved similarly to unmodified PES. Combining physicochemical characterization with real water tests, the study addresses practical and scale-up barriers to applying mixed matrix membranes. Findings indicate that PES-ZnO membranes with minimal nanoparticle loadings (0.25–0.50 wt %) offer a cost-effective and scalable strategy to improve flux stability, fouling control, and pollutant rejection in drinking water production.

To realize high-value utilization of high-alumina coal gangue, this work investigates a temperature-regulated alkali fusion-hydrothermal route for synthesizing Na A (LTA) zeolite. Calcination temperature strongly governs the phase evolution, dissolution behavior, and subsequent crystallization of Na A. Below 800 °C, alkali fusion is incomplete: layered/irregular fused products persist, reactive aluminosilicate species are insufficiently generated, and the melt shows limited solubility in alkaline leaching, resulting in weak Na A diffraction features and suboptimal crystal development. At 800 °C, the gangue-NaOH reaction becomes the most effective, producing abundant soluble sodium silicate and sodium aluminate/aluminosilicate species. This temperature window enhances Si–O bond depolymerization (NMR evidence) and maximizes the availability of Si and Al in the filtrate, thereby providing an optimal chemical environment for LTA nucleation and growth. Consequently, the synthesized Na A exhibits high crystallinity with a well-defined cubic morphology and achieves the highest calcium ion adsorption capacity (296 mg/g). When calcination exceeds 800 °C, reactive phases tend to recondense into less soluble, more stable crystalline products, decreasing dissolution and diminishing Na A crystallinity and adsorption performance. Overall, 800 °C is identified as the optimal calcination temperature for producing highly reactive fusion products and high-quality Na A zeolite.

Poly(vinyl alcohol) (PVA)-based electrospun fiber mats containing sodium chlorite were prepared and characterized to explore their structural properties and chemical behavior relevant to potential self-disinfecting wound dressing applications. Scanning electron microscopy (SEM) revealed that the diameter and uniformity of the fibers are influenced by both the chlorite ion concentration and the pH of the spinning solution. Elemental mapping and ion chromatography confirmed the homogeneous distribution of chlorite ions within the mats. The decomposition of the chlorite ion was found to be pH-dependent, with enhanced stability at alkaline pH and lower chlorite concentrations. At acidic pH, chlorite rapidly decomposes, primarily forming chlorine dioxide, which is a desirable disinfectant. Higher chlorite ion concentrations favor the formation of an unwanted chlorate ion. Gas chromatography confirmed the evolution of ClO₂ over extended time, and ¹H NMR analysis verified that side reactions with the PVA matrix contribute to chlorite ion depletion. The system’s response to skin-like pH conditions demonstrated relatively fast ClO₂ release, underlining the importance of local environmental factors. Overall, low chlorite ion concentrations and a slightly basic pH are required to produce stable mats. The functional electrospun PVA mats presented here are promising candidates for controlled antimicrobial release of ClO₂ in biomedical applications.

We show that machine learning (ML) approaches can expedite the future discoveries of BCS superconductors, providing a faster computationally inexpensive alternative to density functional theory for estimating whether a material is a BCS superconductor. The key to the technological applications of superconductors is the superconducting critical temperature. Although the electron pairing mechanism for unconventional superconductors is not known, the pairing mechanism for BCS superconductors is well understood by the Eliashberg function and the McMillan equation. Nevertheless, the first-principles calculations needed are exceedingly expensive. For this reason, a rapid screening of candidate BCS superconductors and their T_c using first-principles calculations is prohibitive. We leverage machine learning to eliminate the need for first-principles calculations when predicting whether or not a material is a BCS superconductor. A database of experimentally relevant crystal structure data is carefully curated and materials descriptors suitable for describing the experimental data are chosen. Machine learning models are trained to classify if a material is a BCS superconductor. This framework provides a roadmap for accelerating the discovery of novel BCS superconductors without BCS theory.

Highly substituted imidazoles are privileged scaffolds in medicinal and synthetic chemistry; however, general and modular access to densely substituted variants remains limited. Although Ugi-derived imidazole formation has been reported in isolated cases, its broader applicability has not been systematically explored. Herein, we present a comprehensive expansion and optimization of an Ugi-based one-pot synthesis enabling the preparation of tetrasubstituted imidazoles from readily accessible glyoxal derivatives. In contrast to earlier studies largely restricted to aryl glyoxals, this protocol demonstrates broad compatibility with aliphatic and aromatic glyoxals, as well as diverse amines, carboxylic acids, and isocyanides, providing full substitution control over all four positions of the imidazole ring. Key parameters governing chemoselectivity and ammonium-induced cyclization were identified, affording the target imidazoles in moderate to excellent yields. This study establishes the Ugi–imidazole transformation as a robust and diversity-oriented synthetic platform suitable for the rapid generation of medicinally relevant imidazole scaffolds.