Search Results (1,836)

Due to the rapid development of the textile industry and increased consumption of various textiles composed of both synthetic and natural fibers, large amounts of textile waste are produced, leading to environmental and economic problems on a global scale. Turning textile waste into carbon materials that can be used in a broad range of applications has become a viable solution to address this challenge in terms of sustainability and value generation. Natural and synthetic textile fibers have distinctive molecular structures with relatively high carbon content and variable chemical functionality; therefore, they have been identified as highly promising precursors for fabricating carbon materials with various electrochemical and environmental applications. At the same time, the properties of carbonized and activated textile fibers are strongly dependent on the molecular transformations taking place during thermal treatment and functionalization of textile fibers. This review will provide a comprehensive overview of the molecular evolution of natural and synthetic textile fibers during carbonization and activation processes in terms of dehydration, depolymerization, aromatization, heteroatom preservation, and graphitization mechanisms. The effect of precursor chemical composition, pyrolysis conditions, activation process, and heteroatom incorporation on the structure of carbonized and activated textile fibers and their physical and electrochemical properties will be analyzed. Particular emphasis is placed on electrochemical applications, including capacitive deionization, supercapacitors, electrocatalysis, and emerging smart electrochemical textile systems, highlighting how molecular transformation, pore engineering, and surface chemistry govern charge storage, ion adsorption, and catalytic behavior. In addition, major characterization techniques such as Raman spectroscopy, X-ray diffraction, X-ray photoelectron spectroscopy, and Brunauer–Emmett–Teller surface area analysis will be reviewed and discussed in relation to understanding the interdependence between molecular structure and material properties. Finally, recent issues related to feedstock heterogeneity, scalability, energy efficiency, and sustainability of processing are highlighted, and future perspectives on multifunctional carbon structures and circular utilization of textile waste are discussed. Full article

Non-healing wounds remain a clinical challenge due to their complex pathophysiology and limited therapeutic options. These conditions are driven by complex molecular mechanisms, including inflammation, cell proliferation, and tissue remodeling. Melatonin (MLT) and its N1- and N2-substituted derivatives are known to exhibit potent antioxidant and anti-inflammatory properties; however, their specific therapeutic mechanisms in wound healing remain largely unexplored. Therefore, this study aimed to investigate the potential wound-healing properties of MLT and its six derivatives using an integrated computational and in vitro validation approach. Potential targets of MLT and its derivatives were screened using SwissTargetPrediction (version 2023 release) and SuperPred (version 3.0), yielding 491 candidate targets. These targets were cross-referenced with the GeneCards (version 5.24.0) database to map their involvement across the four phases of wound healing: hemostasis, inflammation, proliferation, and remodeling. Network interaction models were constructed using Cytoscape (version 3.10.3) and GeneMANIA (version 3.6.0), and pathway enrichment was analyzed using the ShinyGO (version 0.85.1) platform. Enrichment analysis prioritized HIF-1-related signaling as a candidate regulatory axis associated with the predicted targets of melatonin derivatives across the inflammatory, proliferative, and remodeling phases of wound healing. In vitro validation using normal human dermal fibroblasts (NHDFs) demonstrated that all compounds, at non-toxic concentrations, significantly enhanced cell viability, as measured by the MTT assay. Furthermore, wound scratch assays revealed that the N2-bromobenzoyl-substituted derivative (EBMLT) accelerated cell migration, achieving complete wound gap closure within 24 h and outperforming the parent compound. Molecular docking simulations using AutoDock 4.2 predicted favorable binding interactions of the derivatives toward key wound healing-related targets (NF-κB, EGFR, VEGFR-1, MMP-1, and MMP-13). Aromatic-substituted derivatives (BMLT, BBMLT, and EBMLT) exhibited more favorable predicted binding interactions than the parent compound across all targets, whereas the aliphatic-substituted derivative (SMLT) showed weaker predicted interactions, particularly with VEGFR-1. These findings suggest that N1- and N2-aromatic substitutions are associated with more favorable binding interactions. Notably, the N2-bromobenzoyl derivative (EBMLT) exhibited the most potent wound-closure activity, highlighting it as a candidate compound for wound-healing applications. Full article

Jujube flower disease (JFD) is a recurrent disorder affecting honeybees during the flowering period of Ziziphus jujuba, but its molecular basis remains unclear. To characterize JFD-associated molecular changes, we integrated widely targeted metabolomics and RNA sequencing (RNA-seq) in exposed asymptomatic jujube flower foragers (HC) and in bees showing characteristic JFD symptoms. Filtered metabolomic profiles showed clear separation between HC and JFD samples and revealed two major metabolite-level alterations. Tryptophan metabolism was the strongest enriched pathway among differentially abundant metabolites (Rich Factor = 14/16; FDR = $9.15\times {10}^{-7}$), whereas metabolites decreased in JFD were enriched mainly in galactose metabolism (Rich Factor = 7/16; FDR = $1.23\times {10}^{-4}$), amino sugar and nucleotide sugar metabolism (Rich Factor = 5/15; FDR = 0.00762), biosynthesis of nucleotide sugars (Rich Factor = 4/15; FDR = 0.0318), and starch and sucrose metabolism (Rich Factor = 3/8; FDR = 0.0318). RNA-seq detected 10,259 genes and identified 23 differentially expressed genes under the selected threshold, including 20 increased and 3 decreased genes in JFD bees. Although individual-gene differential expression was limited, preranked gene-set enrichment analysis identified moderate negative enrichment of the sugar supply/storage gene set (NES = −1.96; FDR = 0.024). The tryptophan/aromatic amino acid gene set was not enriched at the transcriptomic level, indicating that the tryptophan-related alteration was mainly observed at the metabolite level. Within these gene sets, HK showed the largest downward RNA-seq trend among the five displayed sugar-axis enzyme genes and a directionally concordant qRT-PCR trend; on this basis, HK was retained only as a candidate for future functional validation. Overall, these findings suggest that JFD is associated with altered tryptophan-related metabolism and reduced carbohydrate/nucleotide sugar-related metabolite abundance, with partial transcriptomic support for altered sugar supply and storage. This molecular profile provides candidate pathways and genes for future mechanistic investigation rather than established biomarkers, regulatory mechanisms, or evidence of disease causation. Full article

Since emerging in late 2019, SARS-CoV-2 has caused over 7 million deaths globally and remains a public health concern. Understanding SARS-CoV-2 pathogenesis is vital, especially as factors like environmental exposures are still poorly understood. Polycyclic aromatic hydrocarbons (PAHs), like benzo[a]pyrene (BP), found in pollutants like cigarette smoke, diesel exhaust, and charcoal-broiled steaks, are known to injure the lungs. We aimed to evaluate if BP exacerbates SARS-CoV-2 pathogenesis in a mouse model of disease. One day following intranasal administration of BP (20 mg/kg) or vehicle control, we infected male and female K18-hACE2 mice with ancestral SARS-CoV-2 and assessed lung viral load, weight change, clinical scores, immune cell recruitment, and survival in the presence and absence of BP exposure. We found that BP-exposed mice had decreased survival compared to mock-exposed mice. Additionally, BP did not alter innate or adaptive immune cell populations in the lungs of SARS-CoV-2-infected mice. These findings suggest that PAH exposure exacerbates severe COVID-19 outcomes by unknown mechanisms, highlighting the need to further explore environmental impacts on SARS-CoV-2 infection. Full article

Background: Geraniol is an acyclic monoterpene widely distributed in the essential oils of aromatic species such as Cymbopogon citratus, Pelargonium graveolens, and Rosa damascena, It is known for its antioxidant, anti-inflammatory, neuroprotective, and antitumor activities. Methods: This study aimed to investigate, through network pharmacology and computational ADMET modeling, the molecular mechanisms and pharmacological potential of geraniol, integrating drug-likeness parameters, toxicity prediction, and multitarget interactions. Results: A total of 25 core targets were identified, mainly involved in inflammation, oxidative stress, apoptosis, and transcriptional regulation. Geraniol exhibited a favorable drug-likeness profile, high predicted intestinal absorption, and low systemic toxicity, supporting its pharmaceutical applicability. Mechanistically, it modulates the Nrf2/HO-1 ↔ NF-κB axis, reducing reactive oxygen species, pro-inflammatory cytokines (TNF-α, IL-1β, IL-6), and apoptotic markers (caspases, Bax), while enhancing antioxidant enzymes (SOD, CAT, GPx) and antiapoptotic proteins (Bcl-2). Conclusions: These findings confirm its multitarget and pleiotropic nature, highlighting its potential as a therapeutic candidate for inflammatory, metabolic, and neurodegenerative disorders. Furthermore, this study provides a robust mechanistic rationale for future in vitro and in vivo validation, as well as for the design of nanostructured formulations to improve geraniol’s bioavailability and therapeutic safety. Full article

The growing demand for environmentally sustainable materials has accelerated the development of bio-based coatings as alternatives to conventional petroleum-derived surface treatments. Among renewable biopolymers, lignin has emerged as a particularly attractive candidate owing to its abundance, renewable origin, aromatic structure, antioxidant activity, ultraviolet shielding capability, and diverse functional groups suitable for chemical modification. As a major by-product of the pulp, paper, and biorefinery industries, lignin represents an underutilized renewable resource with significant potential for value-added coating applications. This review provides an overview of recent advances in lignin-based coatings for sustainable and biodegradable materials. The chemical structure, physicochemical properties, industrial sources, extraction technologies, purification methods, and functionalization strategies of lignin are discussed. Particular attention is given to nanostructured lignin systems, including lignin nanoparticles (LNPs) and chemically modified derivatives, which have demonstrated improved compatibility and performance in coating formulations. Fabrication technologies such as solution casting, dip coating, spray coating, layer-by-layer (LbL) assembly, extrusion processing, and nanocomposite approaches are examined. Mechanical, barrier, thermal, UV-shielding, antioxidant, antimicrobial, hydrophobic, and environmental performance are comparatively assessed. Lignin nanoparticles and chemically modified lignins generally show improved functionality, while waterborne coatings for paper and fiber-based packaging appear closest to practical application. However, lignin heterogeneity, durability, scalability, and limited regulatory evaluation and end-of-life assessment remain major barriers to commercialization. Full article

This study developed a conditioning framework for the sustainable use of waste-engine-oil-modified binders (WEOMBs) in 100% reclaimed asphalt pavement (RAP) mixtures. Binder with a penetration grade of 60–70 was modified by 5%, 8%, and 10% waste engine oil (WEO) by binder weight. The WEOMBs were subjected to physical, chemical, and compositional analyses. For 10% WEOMB, the results showed a reduction of the binder softening point by 18% and an increase in binder penetration of almost 8%, enhancing softening and the workability of the binder. Binder chemical and compositional analyses verified that WEO altered the binder’s colloidal structure by augmenting aliphatic fractions and molecular mobility, while diminishing resin content and promoting saturates plus aromatics content. At 160 °C for 45 min, the RAPs were conditioned with 1% WEOMB (containing different WEO percentages) by the total weight of the RAP mixture. Among all the conditioned mixtures, the 100% RAP modified with 1% WEOMB, containing 8% WEO, showed the best performance. Dynamic modulus and phase angle analyses demonstrated that RAP conditioning reduced excessive stiffness and produced a balanced viscoelastic response, enhancing the rutting resistance. The proposed conditioning framework demonstrated the feasibility of producing fully recycled mixtures with balanced mechanical performance and adequate cracking resistance. Full article

Polyimide (PI) exhibits outstanding thermal stability and mechanical rigidity; however, their inherently rigid backbones lead to intrinsic brittleness, poor fracture toughness, and inferior impact resistance. Conversely, polyurea (PUA) features excellent elasticity, tunable soft–hard segment architectures, and a favorable balance of tensile strength and elongation at break. Herein, we systematically investigate the thermal and mechanical properties of 12 distinct PI, PUA, and PI-PUA copolymer systems via all-atom molecular dynamics simulations. Simulations demonstrate that rigid aromatic moieties significantly increase T_g and elastic modulus, while flexible hexamethylene diisocyanate (HDI) yields the highest elastic modulus via dense hydrogen-bond networks despite lowering T_g. Fluorine substitution effectively increases fractional free volume and moderately reduces T_g. Toughness is evaluated by K/G. System L with bulky phthalide side groups exhibits the highest K/G of 3.24, suggesting potential for improved plastic deformability as a preliminary screening indicator. In contrast, HDI-containing systems E and H show the lowest K/G ratios, as strong interchain hydrogen bonding severely restricts segmental slippage and induces brittle fracture. PI-PUA copolymerization proves to be an effective strategy to balance stiffness and toughness over a broad performance range. This work establishes structure–property correlations for PI-PUA systems, offering molecular-level insights for the rational design of advanced high-performance polymers, which require further experimental validation. Full article

Polycyclic aromatic hydrocarbons (PAHs), characterized by their high stability, are typical persistent organic pollutants that pose irreversible risks to human health. Conventional chemical oxidation methods exhibit limitations that hinder effective remediation in practice. In contrast, sulfate-radical-based advanced oxidation processes have emerged as promising alternatives, among which the heat-alkaline activation system for persulfate (PS) demonstrates distinct advantages. In this study, a heat-alkaline-activated PS system was established to investigate the degradation of PAHs in both simulated contaminated soils and coal chemical industrial site soils, as well as the modulatory effects of natural organic matter (NOM). Response surface methodology optimized critical experimental parameters to 12.53 mmol PS dosage, 60.31 °C reaction temperature, and a 1.55 CaO/PS molar ratio. Under these conditions, degradation efficiencies of 98.32% and 82.26% were achieved in simulated and field soils, respectively. Radical test experiments revealed a cooperative mechanism dominated by SO₄⁻• > •OH > O₂⁻• radicals, accompanied by auxiliary involvement of non-radical ¹O₂. Low concentrations of NOM plausibly facilitate degradation via a hypothesized electron transfer protective effect and boosted radical generation, whereas excessive NOM inhibits degradation through competitive consumption of reactive radicals. Density functional theory calculations identified preferred radical attack sites on the aromatic rings of PAHs and corroborated the degradation pathway involving aromatic ring oxidation, functional group addition, ring cleavage, and mineralization. QSAR-based theoretical toxicity predictions via T.E.S.T. suggested that the ultimate degradation products exhibit lower potential toxicity than parent PAHs. Experiments fill the knowledge gap regarding NOM-mediated regulation in heat-alkaline activated PS systems, and elucidate degradation mechanisms and toxicity evolution. Full article

High-temperature and high-salinity reservoirs (typically referring here to temperatures ≥ 100 °C and salinities > 100 g/L) impose stringent requirements on chemical flooding and profile-control agents, particularly in terms of thermal stability, salt tolerance, injectivity, and environmental compatibility. In this study, a bio-based composite mobility-control and oil-displacement system was developed by combining carbonized corn-straw particles with the biopolymer scleroglucan. Corn-straw biomass particles were prepared by pyrolysis at 500 °C followed by ball milling for 2 h. Their particle-size distribution, elemental composition, and suspension stability were characterized, and the rheological behavior, thermal and salt tolerance, long-term aging stability, injectivity, plugging performance, and enhanced-oil-recovery efficiency of the composite system were evaluated systematically. The average particle size decreased from 25.6 μm for mechanically ground straw to 2.8 μm after carbonization and ball milling. The H/C atomic ratio of the carbonized particles was 0.31, indicating enhanced aromatization and structural stability. A scleroglucan concentration of 1000 ppm provided a suspension rate of 97%, balancing suspension stability and chemical dosage. The composite system maintained stable viscosity and viscoelasticity from 30 to 130 °C in deionized water, saturated NaCl solution, and saturated CaCl₂ solution, with viscosity loss below 10%. After sealed anaerobic aging at 100 °C for 28 days, the viscosity retention remained above 90%. Sand-pack tests showed stable injectivity in media with permeabilities of 1235 and 2064 mD and a plugging efficiency of 95.7% in a 2846 mD model. In oil-displacement experiments, the composite system increased the final recovery factor from 46.6% for scleroglucan flooding alone to 53.3%, corresponding to an additional 6.7 percentage points. These results demonstrate that the carbonized biomass particle-scleroglucan system has promising thermal stability, salt tolerance, plugging capacity, and oil-displacement performance, providing a potential green strategy for mobility control in harsh reservoir environments. Full article

Background: Local drug delivery can increase antitumor exposure while limiting systemic toxicity, but chemotherapy-only local treatment may not fully control residual tumor growth in immunosuppressive tumor microenvironments. This study aimed to develop and preliminarily evaluate ffky-antiCD3, a CD3-recognition peptide-functionalized self-assembling peptide platform for intratumoral doxorubicin (DOX) delivery. Methods: The Nap aromatic group in a previous Nap-ffky scaffold was removed to improve aqueous dispersibility, and the CD3-recognition sequence AKMGEGGWGANDY was introduced to generate ffky-antiCD3. The peptide/formulation was characterized by reversed-phase high-performance liquid chromatography, mass spectrometry, TEM, circular dichroism spectroscopy, and a preliminary in vitro DOX release assay under tumor-mimicking acidic conditions. Antitumor efficacy, tumor histopathology, image-based CD3/CD8 semi-quantification, splenic IFN-γ levels, serum biochemistry, organ coefficients, and major-organ histology were assessed after repeated intratumoral treatment in B16-F10 melanoma-bearing C57BL/6 mice. Results: ffky-antiCD3 formed assemblies with a β-sheet-rich secondary structure. TEM observation further showed heterogeneous irregular/network-like supramolecular assemblies, and the preliminary release assay suggested slower apparent DOX release from ffky-antiCD3/DOX than from free DOX at pH 6.5. Among the tested groups, ffky-antiCD3/DOX produced the strongest short-term tumor-growth inhibition and the lowest endpoint tumor weight during the 10-day observation period. Ki67 staining decreased, and TUNEL signals increased after ffky-antiCD3/DOX treatment, supporting reduced proliferation and enhanced apoptosis-related damage. CD3/CD8 staining and exploratory splenic IFN-γ measurements indicated preliminary immune-related changes associated with ffky-antiCD3-containing formulations. Body weight, organ weights, serum biochemical markers, and major-organ H&E staining revealed no obvious short-term toxicity signals under the tested regimen. Conclusions: ffky-antiCD3/DOX represents a candidate local peptide-based chemo-immunomodulatory formulation. Its immune mechanism, release behavior, biodistribution, and long-term efficacy and safety require further validation before strong mechanistic or translational claims are made. Full article

Background/Objectives: Polygonatum kingianum Collett & Hemsl. (PK) is an edible medicinal herb with tonic effects. Its natural antioxidant peptides are valuable for functional food development, while their characteristics and mechanisms are unclear. This study aimed to identify PK antioxidant peptides and explore their antioxidant molecular mechanisms to support the utilization of PK active ingredients. Methods: Three peptide fractions (P1, P2, P3) were prepared from PK via defatting, alkali–acid precipitation and enzymatic hydrolysis. Nano-liquid chromatography coupled with Q Exactive mass spectrometry was used for peptide identification. Bioinformatic tools predicted peptide antioxidant activity, and molecular docking targeting the Kelch-like ECH-associated protein 1-nuclear factor erythroid 2-related factor 2 (Keap1-Nrf2) pathway verified peptide–target-binding affinity. Results: A total of 747, 1850 and 2537 peptides were identified from P1, P2 and P3, respectively, among which 119 peptides were screened out as potential antioxidant candidates. Docking analysis revealed 10 peptides with strong binding affinity to Keap1. These active peptides were short sequences of 3–5 residues enriched in hydrophobic and aromatic amino acids, which stably bound key residues within the Keap1 binding pocket. Conclusions: This study fills the research gap in PK peptidome profiling, clarifies structural signatures of candidate antioxidant peptides, and identifies high-affinity short peptides targeting the Keap1-Nrf2 antioxidant pathway. The established screening pipeline provides technical support for bioactive peptide mining and deep processing of PK resources. Full article

Proton-exchange membranes are crucial for water electrolyzers and fuel cells, but their performance declines under low humidity due to dehydration. Existing reviews mainly list experimental results without analyzing the mechanisms of proton conductivity stabilization. This review systematically summarizes approaches to enhance moisture-independent proton conductivity and evaluates their prospects. Key factors governing conductivity include microstructure, sulfonic group concentration, and hydration level. Stability under dry conditions depends on water retention and thermal resistance. Main strategies involve hybrid composite membranes, ionomer structure control via pre-treatments, and novel proton-conducting polymers. Promising directions include oriented channel structures, MOFs, and graphene-based materials. The stabilization mechanism relies on retaining water through hydrophilic additives that form stable hydrates, enabling proton transport even under harsh conditions (up to 120 °C and 50% RH, per US DOE targets). Among Nafion alternatives, sulfonated aromatic polymers and phosphoric-acid-doped polybenzimidazole demonstrate good performance at elevated temperatures (100–200 °C), though durability remains a challenge for the latter. Despite ongoing research, Nafion-based composites still offer one of the best overall balances of conductivity, stability, and processability. A significant research gap persists: long-term membrane performance is poorly studied, and many additives degrade over time or block proton transport sites due to ion exchange with metal cations. Full article

Kiwifruit wine is valued for its nutrients and health benefits, but conventional brewing often results in a weak aroma due to precursor insufficiency and oxidative losses during fermentation. Therefore, adding natural polysaccharides with antioxidant and metabolic regulatory properties prior to fermentation may be a promising quality improvement strategy. Bletilla striata polysaccharide (BSP), a plant polysaccharide with multiple bioactivities, may have the potential to regulate kiwifruit wine quality. This study explored the regulatory effects of 100–400 mg/L BSP on the physicochemical properties, antioxidant activity, and aroma compounds of kiwifruit wine, which suggested its possible mechanism of action at the metabolite level. The results showed that the 300 mg/L BSP treatment achieved the best overall quality, maximizing the DPPH and ABTS radical scavenging rates and increasing the total relative abundance of volatile compound concentration by 28.69% compared with the control. Electronic nose testing, odor activity value analysis, and sensory evaluation all indicated that the 300 mg/L BSP group exhibited the best overall aroma profile, and non-targeted metabolomics further suggested that the 300 mg/L BSP addition was associated with the depletion of quinic acid, the accumulation of aromatic amino and succinic acids, and changes in lipid-related metabolites, which were correlated with enhanced aroma production. In conclusion, exogenous BSP addition appears to improve kiwifruit wine quality, and this study provides a theoretical basis for its application in fruit wine brewing. Full article

To enhance quantitativeness and interpretability in identifying the mechanisms of complex oil–mineral–surfactant systems, this paper introduces an algorithmic molecular simulation analysis approach, transforming molecular dynamics trajectory data into comparable multidimensional molecular descriptors. Specifically, based on parameters such as radial distribution functions, mean square displacement, interface concentration distribution, adsorption energy attenuation, hydrogen bond statistics, and electrostatic interactions, an algorithm analysis framework was constructed covering “trajectory data acquisition—feature descriptor extraction—interface behavior recognition—separation mechanism classification.” This framework can identify differentiated regulatory patterns of different surfactants on SARA (saturates, aromatics, resins, asphaltenes) component migration, adsorption, and desorption behavior from a large amount of dynamic simulation data, thereby improving the structural expression and mechanism discrimination capabilities of molecular simulation results. In order to clarify the component-selective microscopic mechanisms of surfactants in the separation of heavy oil from oil sands, this work employs molecular dynamics simulations to study the interactions of the non-ionic surfactant TX-100 and the biosurfactants sophorolipid and rhamnolipid with the SARA fractions of heavy oil, both in the absence and presence of calcite mineral surfaces. The results show that all three surfactants act mainly through weak long-range interactions, but with distinct mechanisms: TX-100 preferentially screens small-molecule saturates through long-chain steric hindrance and hinders the diffusion of asphaltenes; sophorolipid promotes the preferential desorption of resins via hydrogen bonding; and rhamnolipid drives the desorption of aromatics at later stages through hydrophobic–electrostatic synergy. The C001 crystal surface exhibits the strongest adsorption affinity across all systems; the mineral surface overall prolongs the diffusion equilibrium time and amplifies the above kinetic differences. This study establishes three molecular-scale mechanisms—steric hindrance sieving, hydrogen-bond-promoted desorption, and electrostatically driven desorption—and reveals the universal adsorption platform effect of the C001 crystal surface, providing a theoretical basis for the molecular design of surfactants aimed at the selective separation of heavy oil components. Full article