Search Results (3,890)

Per- and polyfluoroalkyl substances (PFAS) are a class of synthetic chemicals notable for their high persistence and extensive applications. With the advancement of detection technologies in recent years, PFAS have been frequently identified in environmental media and human biological samples, raising significant global concerns about their potential health risks. PFAS exhibit distinctive toxicokinetic behaviors, including efficient absorption, strong protein binding, limited metabolism, and slow excretion, which lead to prolonged biological half-lives and considerable bioaccumulation in humans. These properties contribute to a range of adverse health outcomes, such as endocrine disruption, immune suppression, liver damage, reproductive toxicity, carcinogenic potential, and cardiovascular disease. This review synthesizes evidence on PFAS-associated health risks from a multisystem, multitarget perspective, elucidating the key molecular pathways involved, thereby providing a scientific basis for understanding their complex toxicological effects and for developing targeted prevention and control strategies. Future research should prioritize characterizing the toxicological profiles of individual PFAS compounds, evaluating the health impacts of combined (mixture) exposures, and assessing risks associated with chronic, low-dose exposure to support the development of public health strategies and regulatory decisions. Full article

Ethylene is a key phytohormone regulating fruit ripening, the senescence of ornamental plants, and the post-harvest quality of horticultural products. Although numerous studies have described compounds that inhibit ethylene biosynthesis or perception, the available evidence remains fragmented across chemical groups, plant species, and pre- and post-harvest applications. This review addresses that gap by critically integrating current knowledge on the principal inhibitors of ethylene biosynthesis and perception used in horticulture, with emphasis on their sites of action, practical effectiveness, and limitations. Biosynthesis inhibitors, including aminoethoxyvinylglycine (AVG), aminooxyacetic acid (AOA), daminozide, benzyl isothiocyanate (BITC), and oxalic acid (OA), reduce ethylene production at different stages of the ethylene pathway, whereas perception inhibitors such as 1-methylcyclopropene, 1-DCP, silver compounds, alkenes, and diazocyclopentadiene interfere with receptor binding and downstream ripening responses. The available literature indicates that 1-methylcyclopropene remains the most widely used commercial inhibitor, while oxalic acid is emerging as a promising natural modulator of ethylene-related processes. However, the efficacy of these compounds is strongly dependent on species, maturity stage, dose, temperature, and storage conditions, and some are additionally constrained by regulatory concerns, incomplete mechanistic understanding, or inconsistent performance. Overall, ethylene inhibitors are important tools for extending shelf life, maintaining firmness, delaying senescence, and reducing post-harvest losses. Further comparative and crop-specific studies are needed to optimize application strategies, improve environmental safety, and support the development of effective natural alternatives. Full article

Background/Objectives: KRAS G12C mutations define a clinically actionable subset of solid tumors, particularly non–small cell lung cancer. Clinical responses to approved covalent inhibitors remain limited by intrinsic and acquired resistance, highlighting the need for structurally distinct inhibitor scaffolds to expand therapeutic options. The objective of this study was to identify novel covalent binders targeting the KRAS G12C switch-II pocket through large-scale in silico screening and experimental validation. Methods: More than 1.9 million small molecules from diverse commercial libraries were screened using covalent docking, followed by multi-stage refinement incorporating molecular dynamics simulations, MM/GBSA free-energy estimation, and cancer-focused QSAR modeling. Results: This integrated workflow yielded 50 prioritized compounds spanning several chemically distinct scaffold classes. These candidates displayed favorable predicted binding energetics, stable ligand-protein interactions over extended simulation timescales, and low structural similarity to clinically approved KRAS G12C inhibitors sotorasib and adagrasib. Benchmarking against these clinical agents, using identical computational parameters, yielded comparable predicted binding energies for several candidate molecules. In cellular NanoBRET target-engagement assays, selected scaffolds, including K788-7251 and AN-989/14669131, exhibited sub-micromolar engagement of KRAS G12C with minimal endothelial cytotoxicity. Conclusions: Collectively, these findings identify structurally distinct, KRAS G12C inhibitor chemotypes and provide tractable starting points for the development of next-generation targeted therapies. Full article

Cancer remains a major global health challenge, characterized by abnormal cell growth and metastasis. Current limitations of conventional therapies, particularly non-specific toxicity harming healthy cells, highlight the need for more targeted approaches. Nanotechnology offers a revolutionary solution, utilizing nanoparticles (NPs) for precise drug delivery to tumor sites while minimizing off-target effects. These nanometer-scale particles enable superior binding to cancer cell membranes, the tumor microenvironment, or nuclear receptors, facilitating significantly higher local concentrations of therapeutic agents. NPs, synthesized via physical, chemical, or biological methods, are categorized as organic (organic material-based) or inorganic (metallic particle-based). Key delivery mechanisms include the Enhanced Permeability and Retention (EPR) effect and Active Transport and Retention (ATR). This review specifically examines NP applications for the most prevalent cancers in the US (2025): breast, prostate, and lung. Gold and magnetic NPs show significant promise for early breast cancer detection. For lung cancer, polymeric NPs like PCL, PLA, and PLGA are effective carriers for peptides, proteins, and nucleic acids. BIND-014, a docetaxel-loaded NP formulation, represents an emerging strategy for prostate cancer. Clinically established examples include liposomal doxorubicin and albumin-bound paclitaxel. We comprehensively discuss the synthesis methods, delivery mechanisms, and the current landscape of NPs in research and clinical trials for these cancers. This analysis underscores the potential of nanotechnology to provide more effective and targeted therapeutic options for cancer patients in the future. A distinctive feature of this review is its comparative cancer-specific analysis of NP platforms in breast, prostate, and lung cancers. Unlike previous generalized reviews, this work integrates synthesis strategies, delivery mechanisms, translational challenges, and clinically relevant formulations to provide a bench-to-bedside perspective on the future of nanomedicine in oncology. Full article

Assessing genotoxicity, specifically gene mutations and chromosomal aberrations, is fundamental to chemical risk assessment. Notably, the early identification of an aneugenic mechanism is of crucial importance, allowing, in principle, for a threshold-based risk assessment approach. To investigate this issue while pushing towards innovation in risk assessment by leveraging New Approach Methodologies, in silico approaches stand out as a particularly promising avenue. Building on these premises and given the lack of QSAR models for aneuploidy in the public domain, the present study exploited the genotoxicity-relevant alert lists implemented in the OECD QSAR Toolbox to base the investigation of structure-activity relationships for aneuploidy. To address the lack of relevant structured data resources, a dataset of 65 confirmed aneugenic substances was specifically curated and designed for the study. The results highlighted widely differing performances among the various profilers, confirming a general limited discriminatory power for aneuploidy. On the other hand, a granular analysis of the results from individual structural alerts enabled the successful isolation of some features associated with the aneugenic mode of action. Moreover, a subset of tubulin-binding chemicals was investigated to determine whether targeting a specific protein improves the characterization of toxicological alerts. The findings provide a refined definition of specific toxicity determinants for tubulin binders and serve as a promising tool for early hazard assessment, potentially informing relevant AOPs. While the computational approach appears promising, the overarching challenge that emerges is the limited availability of well-curated experimental data. In fact, reliable data on aneuploidy are scarce and fragmented across the literature. Furthermore, existing compilations of micronucleus study results are often complicated by conflicting interpretations. Full article

The rational design of oxygen carriers (OCs) is critical for enhancing biomass chemical looping gasification (BCLG) performance. This work systematically investigated the effects of different supports (Al₂O₃, ZrO₂, TiO₂, SiO₂) on the performance of NiFe-based OCs with oxidation and catalytic reforming functions. The gasification reactivity and support-active phase interaction of OCs in both oxidized and reduced states were evaluated. XRD, H₂-TPR, XPS, and SEM techniques were employed to characterize the phase composition, synergistic interactions, and surface morphology. The results showed that NiFeAl exhibited the optimal gasification performance in both oxidized and reduced states, achieving a syngas (H₂ + CO) yield of approximately 1.4 m³/kg (dry walnut shell). NiFeAl featured a higher Fe binding energy, abundant cavity structures, and the uniform dispersion of Ni and Fe on Al₂O₃, which confirm the formation of an appropriately strong Ni-Fe-Al ternary system. In contrast, NiFeZr suffered from the higher CO₂ yield, attributed to the over-oxidation caused by the weak interactions. NiFeTi and NiFeSi had lower syngas yields due to their poor reducibility induced by excessively strong interactions. This work verifies that moderate support-active phase interactions in OCs are optimal for BCLG. Full article

This study investigates the development of high-strength biofiber cement boards with enhanced thermal insulation properties by utilizing recycled biofibers derived from cement packaging bags, combined with a water-based adhesive to enhance the curing efficiency of Portland cement through a cementation–curing process. This approach reduces waste from cement packaging and other biofiber residues through recycling, thereby promoting environmental sustainability. Moreover, it does not require the use of additional chemicals for the disposal or treatment of fiber waste, nor does it require the incineration of biofiber waste. Recycled biofiber from cement bags, composed primarily of cellulose (60 wt%), lignin (15 wt%), and hemicellulose (10 wt%), serves as a reinforcing phase, while the cement and adhesive mixture functions as a strong binding matrix. The fabrication of composite materials using undamaged cement bag fibers preserves fiber integrity and enables a well-ordered one-dimensional (1D) fiber alignment, which promotes more effective reinforcement than two-dimensional (2D) or three-dimensional (3D) orientations, in accordance with the rule of mixtures. In addition, the incorporation of a water-based PVAc adhesive accelerates the curing rate of the cement phase, promoting the formation of a strong interconnected network structure, and facilitates a more complete curing process. The physical, mechanical, chemical, and thermal properties of the biofiber cement boards were evaluated in accordance with relevant industrial standards, including TISI 878:2023, BS 874, ASTM C1185, ASTM D570, ASTM C518, ISO 8301, and JIS A1412. The results indicate that an optimal cement mortar to water-based adhesive ratio of 1:2, combined with an increased number of biofiber sheet layers, significantly enhances material performance, particularly in Formulas (7)–(9). Among these, Formula (9) exhibits the lowest water absorption (0.0835 ± 0.0102%), the highest tensile strength (19.489 ± 0.670 MPa), the highest flexural strength (20.867 ± 2.505 MPa), the highest Young’s modulus (5735.068 ± 387.032 MPa), and low thermal conductivity (0.152 W/m.K). The resulting boards demonstrate strong bonding ability, enhanced resistance to fire, moisture, and weathering, and a longer service life compared to lower cement-to-adhesive ratios (1:1 and 1:0). These findings demonstrate the potential of recycled biofiber composites, combined with water-based adhesives, as sustainable alternative materials for thermal insulation and structural applications, including ceilings and walls in building construction. Full article

Milk is a complex biochemical mixture in which proteins significantly influence the behaviour of xenobiotics and bioactive compounds. Interactions between milk proteins and substances such as veterinary drugs or natural bioactives can modify molecular stability, binding dynamics, and exposure pathways, affecting food safety and the One Health concept. This study presents a comparative, matrix-focused investigation on how three chemically distinct ligand classes, sulfanilamide antibiotics, naturally occurring phenolic compounds and zinc–polyphenol complexes, interact with major milk proteins, β-lactoglobulin and casein. Protein–ligand interactions were examined using steady-state fluorescence spectroscopy to assess quenching behaviour and comparative interaction trends. Molecular docking was employed as a qualitative tool to provide structural context. Distinct interaction patterns were observed across ligand classes, reflecting differences in molecular structure, hydrophobicity, and coordination chemistry. Importantly, zinc coordination modified interaction profiles relative to the corresponding free ligands, indicating that metal coordination can affect ligand–protein interactions within the milk matrix. These findings support the concept that milk proteins may function as matrix-dependent modulators of ligand behaviour. The study is positioned as a hypothesis-generating framework highlighting the importance of food matrices as active biochemical environments. Herein, we provide a foundation for hypothesising how the milk matrix affects residue behaviour and bioactive interactions, with relevance to veterinary pharmacology and food safety risk assessment. Full article

A zinc complex of chelidonic acid (4-oxo-4H-pyran-2,6-dicarboxylic acid) was obtained by reaction with zinc oxide under isothermal conditions. Its composition was confirmed by elemental and thermogravimetric analyses, and its molecular structure was characterized using NMR and IR spectroscopy. Single-crystal X-ray diffraction revealed that the complex crystallizes as a one-dimensional coordination polymer, [ZnChel(H₂O)₄]_n, in the triclinic space group P-1, featuring a distorted octahedral Zn(II) center coordinated by two chelidonate ligands and four water molecules. This six-coordinate arrangement contrasts with previously described tetra-coordinated Zn–chelidonate complexes. Quantum-chemical calculations and molecular dynamics simulations indicated that, in aqueous solution, Zn(II) preferentially forms a monodentate ZnChel(H₂O)₅ species, consistent with the solid-state coordination environment. The interaction of the complex with bovine serum albumin (BSA) was examined by fluorescence, UV–Vis absorption, and circular dichroism spectroscopy, revealing a mixed static–dynamic quenching mechanism, moderate binding affinity, and hydrogen-bonding/van der Waals contributions accompanied by alterations in BSA secondary structure. These results expand the structural chemistry of chelidonic acid and provide biophysical insight into the protein-binding behavior of zinc chelidonate, supporting its potential relevance as a zinc-based bioactive compound. Full article

The search for new anticancer agents with improved efficacy and reduced toxicity has intensified interest in metal-based compounds. In this study, two novel palladium(II) complexes, synthesized from Schiff base ligands derived from 5-chloro-salicylaldehyde and p-hydroxybenzylamine or tyramine, were chemically characterized and biologically evaluated. Both complexes exhibited significant cytotoxic activity against the MCF-7 breast cancer cell line in a dose- and time-dependent manner, with Pd2 showing slightly higher potency. Morphological analysis of treated cells indicated that apoptosis is the predominant mechanism of cell death. To gain deeper insight into the potential mechanisms underlying the observed anticancer activity, several biologically relevant targets were investigated. Enzyme kinetics revealed that the complexes act as uncompetitive inhibitors of liver catalase, suggesting a possible role in the induction of oxidative stress. Fluorescence studies demonstrated that Pd2 interacts with CT-DNA through combined intercalative and minor groove binding modes and exhibits significant binding affinity toward human serum albumin, predominantly at Sudlow’s site I. Molecular docking analysis further supported favorable interactions with catalase, estrogen receptor α, and B-form DNA, providing structural insight into the experimentally observed biological effects. Overall, the study explores multiple potential mechanisms of anticancer action, underscoring the promising therapeutic potential of these palladium(II) complexes, while antitumor activity has been initially assessed using a MCF-7 cell line as a preliminary model. Full article

Background/Objectives: Natural compounds occupy a pharmacologically rich chemical space, characterized by abundant scaffolds, extensive functional group elaboration, and defined stereochemistry. In this context, Helichrysum italicum, a Mediterranean medicinal plant, represents a valuable source of polyphenols with multiple biological and pharmacological activities. Methods: Here, we introduce an inverse molecular docking fingerprint approach to systematically investigate eight major Helichrysum italicum polyphenols, including $\alpha$-pyrones (arzanol, ethylpyrone), flavonols (gnaphaliin, kaempferol, quercetin), and flavanones (naringenin, pinocembrin, hesperetin). More than 40,000 human protein structures from the Protein Data Bank were screened to generate target-based inverse docking score fingerprints for each compound. Results: Hierarchical clustering of these fingerprints revealed shared binding patterns among structurally related polyphenols and enabled hypothesis generation regarding potential synergistic effects. Notably, favorable interactions were identified with PPARG and CARM1, supporting therapeutic relevance in inflammation and cancer, alongside additional targets associated with neurodegeneration and bone metabolism. Conclusions: This study establishes inverse docking fingerprints as a robust, mechanism-oriented method for natural product research and highlights Helichrysum italicum polyphenols as starting points for medicinal chemistry and drug discovery. Full article

This study investigates the antioxidant and anticorrosive properties of Mentha pulegium L. essential oil (MP EO) as a sustainable and eco-friendly alternative to synthetic oxidation inhibitors. The antioxidant activity of MP EO was evaluated using the ferric reducing antioxidant power (FRAP) assay, which demonstrated a strong electron-donating capacity and effective reduction of ferric ions, indicating promising antioxidant potential. The anticorrosive performance was assessed on mild steel in 0.5 M H₂SO₄ using potentiodynamic polarization and electrochemical impedance spectroscopy (EIS). The results showed inhibition efficiencies of up to 75.8% at a concentration of 2 g/L. Molecular docking simulations revealed favorable binding interactions between the key oil components (pulegone and menthone) and the ROS-generating enzyme model (PDB ID: 2CDU), providing complementary mechanistic insight into their potential role in oxidative stress modulation. Additionally, quantum chemical calculations highlighted electronic properties favoring adsorption on metallic surfaces. Surface morphology analysis using SEM/EDX confirmed the formation of a protective film on steel in the presence of MP EO. These combined findings position Mentha pulegium essential oil as a potent, biodegradable candidate for both antioxidant applications and corrosion prevention in acidic environments. Full article

Surimi-based products are widely popular in the market owing to their unique texture and nutritional properties; however, traditional processing methods often result in reduced lipid content, despite lipids playing a crucial role in health. This study evaluated the effects of adding glycosylated fish gelatin emulsifying gel (prepared by glycosylating fish gelatin (FG) with D(+)-glucose (Glu) or β-cyclodextrin (β-CD) for 2 h) at 5%, 10%, and 15% (w/w) to hairtail surimi on its gel properties. The results indicated that both emulsified gels significantly enhanced gel strength, texture, and visual whiteness of hairtail surimi gel, with FG-βCD showing more pronounced improvements. FG-βCD also substantially reduced exudation and improved moisture distribution, resulting in a 69.81% decrease in juice loss. Furthermore, the addition of gelatin emulsifying gels shifted protein secondary structures toward more ordered forms, increasing α-helix and β-sheet content while reducing disordered components. Chemical interaction analysis revealed that hydrophobic interactions and nonspecific binding contributed to the reinforcement of gel formation. In conclusion, these findings highlighted that glycosylated emulsifying gels, as functional exogenous additives for surimi, offer a viable strategy for developing lipid-enriched, high-quality surimi products that meet emerging nutritional demands. Full article

Carbon dots (CDs) have demonstrated promising application prospects in the field of corrosion protection due to their small size, excellent dispersibility, abundant and tunable surface functional groups, low cost, environmental friendliness, and unique fluorescence properties. However, existing reviews have predominantly focused on the synthesis and photoluminescence properties of CDs, lacking systematic integration and in-depth mechanistic analysis of their diverse applications in corrosion protection. This review systematically summarizes the recent research progress and underlying mechanisms of CDs in five key areas: corrosion inhibitors, anticorrosive coatings, photogenerated cathodic protection, chloride binding, and corrosion monitoring. As corrosion inhibitors, CDs form compact protective films on metal surfaces through synergistic physical and chemical adsorption. In anticorrosive coatings, CDs not only enhance the physical barrier effect but also impart intelligent functionalities such as self-healing and corrosion monitoring. In the field of photogenerated cathodic protection, CDs broaden the light absorption range of semiconductors and facilitate the separation of photogenerated carriers. As chloride binding promoters, CDs promote the formation of cement hydration products, thereby improving the durability of reinforced concrete structures. As sensing platforms, CDs enable early visual detection of corrosion through their specific fluorescence response to ions such as Fe³⁺. Despite significant progress, challenges remain in scalable preparation, practical application performance in complex environments, and multifunctional integration. This review systematically outlines the research advancements of CDs in corrosion protection, providing a practical reference for subsequent studies and engineering applications. Future research should focus on scalable synthesis, machine learning-assisted design, and the development of integrated multifunctional protection systems to promote the practical application of CDs in the field of corrosion protection. Full article

X ray photoelectron spectroscopy (XPS) is a key technique routinely employed for the chemical analysis of alloy surfaces, enabling precise nanoscale characterization of near surface elemental composition and chemical states. This review outlines the fundamental principles of XPS, typical data analysis workflows, and critical analytical considerations specific to alloy systems. Given the propensity for oxidation, multicomponent nature, and heterogeneous phase characteristics of alloys, standardized protocols are reviewed for sample preparation, binding energy calibration, peak fitting, quantitative analysis, and depth profiling. For conductive alloys, calibration using the Fermi edge or gold reference standards is specified, and the use of Auger parameters is highlighted to improve the reliability of chemical state identification. This article also systematically summarizes applications of XPS in corrosion protection, high temperature oxidation, surface modification, phase transformation, and failure analysis. It is emphasized that near surface chemical information must be validated in combination with bulk phase, microstructural, and electrochemical characterization to rationally establish relationships between surface chemistry and macroscopic performance. Finally, recent advances in near ambient pressure, in situ, high resolution, and intelligent XPS techniques are reviewed, providing a standardized reference and technical support for alloy research. Full article