Search Results (4,499)

This study investigates the synergistic therapeutic potential of Rivastigmine (RVG) and Epigallocatechin (EGC) in Alzheimer’s disease (AD), a multifactorial neurodegenerative disorder characterized by neuroinflammation, oxidative stress, and dysregulated signaling pathways. Conventional therapies primarily provide symptomatic relief and target limited pathways, highlighting the need for multi-target strategies with improved efficacy and safety. An integrated in silico approach combining pharmacokinetic evaluation, network pharmacology, molecular docking, and molecular dynamics simulations is used to determine the synergistic potential of RVG and EGC. Pharmacokinetic analysis indicates favorable drug-likeness and acceptable ADME/Tox profiles for both compounds. Network pharmacology identified 146 overlapping targets associated with AD, highlighting key hub genes including NFKB1, MAPK1, STAT1, PRKACA, GRB2, LYN, and PTPN11, which are involved in neuroinflammation, synaptic signaling, and neuronal survival. Functional enrichment analysis indicated significant involvement of MAPK/ERK signaling and immune-regulatory pathways. Importantly, the PD-1/PD-L1 signaling pathway is identified as a novel mechanism connecting neuroimmune modulation with intracellular kinase-driven neurodegeneration. Molecular docking studies showed strong binding affinities of RVG and EGC toward key AD-related targets, particularly MAPK1, supported by stable hydrogen bonding and interaction profiles. Molecular dynamics simulations confirmed stable protein-ligand interactions, with EGC contributing structural stability and RVG exhibiting adaptive flexibility within the binding pocket. These results suggest that the RVG-EGC combination exhibits synergistic potential by simultaneously modulating neuroinflammatory, oxidative stress, and kinase-mediated signaling pathways. The integration of PD-1/PD-L1 and MAPK/ERK signaling provides a novel mechanistic pathway for multi-target therapeutic intervention in AD. Full article

Objectives: Malaria remains a major global health burden, particularly in endemic regions such as Djibouti, where Plasmodium falciparum and Plasmodium vivax co-circulate, complicating disease control strategies. Increasing resistance to current antimalarial drugs reduces treatment effectiveness and highlights the urgent need for new, safe, and affordable therapeutic agents. This study aimed to identify potential inhibitors from Djiboutian medicinal plants using an integrated in silico approach targeting key proteins from both parasite species. Methods: A library of 222 phytoconstituents was screened against Plasmodium vivax FK506-binding protein 35 (PDB ID: 3IHZ) and Plasmodium vivax dihydrofolate reductase–thymidylate synthase (PDB ID: 1J3K) using molecular docking. Top-ranked compounds were further analyzed for binding interactions and evaluated for drug-likeness and pharmacokinetic properties using QikProp in Maestro v11.5. Selected protein–ligand complexes were subjected to 100 ns molecular dynamics simulations, and their stability was assessed using multiple descriptors, including structural deviation, flexibility, compactness, solvent exposure, and hydrogen bond persistence. Results: Several phytoconstituents exhibited strong binding affinities, with docking scores ranging from −6.09 to −7.54 kcal/mol, outperforming the reference drug artemisinin. Interaction analysis revealed key hydrogen bonds and hydrophobic contacts with essential active-site residues. ADMET predictions indicated favorable pharmacokinetic profiles, including high oral absorption, good membrane permeability, and low predicted toxicity. Molecular dynamics simulations demonstrated stable behavior for most complexes, with compound 121 showing enhanced stability in the 1J3K system and compound 123 exhibiting consistent dynamic stability in the 3IHZ system. In contrast, compound 82 displayed greater structural fluctuations despite maintaining stable hydrogen bond interactions. Conclusions: The integration of molecular docking, ADMET prediction, and molecular dynamics simulations identified compounds 121 and 123 as the most promising antimalarial candidates, exhibiting an optimal balance of binding affinity, favorable pharmacokinetic properties, and dynamic stability. These findings highlight the potential of Djiboutian medicinal plants as a valuable source of novel antimalarial agents and provide a strong computational foundation for future experimental validation. Full article

Per- and polyfluoroalkyl substances (PFAS), and the short-chain representative perfluorohexanoic acid (PFHxA), are persistent environmental pollutants that pose serious health risks due to their resistance to degradation, mobility, and widespread presence in aquatic systems. This study investigates the adsorption of PFHxA onto graphene-based materials synthesised from graphite using a scalable, resource-efficient route and compares their performance with three commercial reduced graphene oxides. The graphene samples were characterised by BET surface area analysis, SEM, XPS, and Raman spectroscopy, revealing significant differences in surface area, pore volume, and surface chemistry that govern adsorption behaviour. Batch adsorption experiments in different water matrices (tap water, river water, and treated wastewater) under controlled pH conditions showed that graphene materials with higher surface area and optimised oxygen-containing functional groups achieved enhanced PFHxA removal, even in complex, real-world waters. Based on the physicochemical properties of both the adsorbent and adsorbate, hydrophobic interactions may contribute to adsorption alongside pore-filling effects, hydrogen bonding, and other intermolecular forces. Among the tested sorbents, the SG-X material, with its high BET surface area and hydrophobic character, and the CG-A material, which retained high performance across a broad pH range, exhibited the most promising adsorption capacities and operational robustness. These findings demonstrate the potential of engineered graphene-based adsorbents as a sustainable remediation option for short-chain PFASs, supporting circular and low-chemical-intensity approaches to protecting water quality under diverse environmental conditions. Full article

Organic solar cells (OSCs) are a potential photovoltaic technology because they can be manufactured in scalable systems, are lightweight, and have mechanical flexibility. Power conversion efficiencies close to 20% have been achieved in recent years due to the quick development of donor–acceptor material systems. Better control over nanoscale shape and the creation of non-fullerene acceptors are major factors driving this advancement. Nevertheless, there are still complicated connections between morphology, interfacial energetics, and molecular structure. It is yet unclear how these elements interact to affect charge creation and transport. In this review, donor–acceptor interactions in organic solar cells are examined from a fundamental chemical and physical perspective. From conventional fullerene derivatives to contemporary non-fullerene acceptors, we first look at the development of acceptor materials. We demonstrate how molecular engineering has enhanced device efficiency, energy level adjustment, and light absorption. We then examine the energetic alignment at donor–acceptor interfaces, paying particular attention to charge-transfer state creation, border orbital offsets, and the factors influencing voltage losses. We also investigate how intermolecular interactions, including hydrogen bonding, π-π stacking, and noncovalent interactions involving heteroatoms, control electrical coupling and nanoscale shape in bulk heterojunction active layers. We also go over device engineering techniques including processor control, interface engineering, and bulk heterojunction architecture optimization. These tactics demonstrate how improved solar performance might result from molecular design. Lastly, we highlight new possibilities for next-generation OSCs, such as scalable production techniques, adaptive molecular design, and morphological stabilization. This work provides a strong framework for comprehending donor–acceptor interactions and for directing the careful design of high-performance organic photovoltaic systems by combining knowledge from molecular chemistry, morphological control, and device engineering. Full article

In this study, composite nanofibrous membranes composed of poly(vinyl alcohol) (PVA), gelatin, and zein loaded with different contents of dihydromyricetin (DMY) were fabricated via electroblowing spinning (EBS). The effects of DMY content on the microstructure, physicochemical properties, mechanical strength, and functional performance of the membranes were evaluated. Scanning electron microscopy (SEM) analysis showed that the average fiber diameter increased from 174 ± 29 nm to 221 ± 35 nm with increasing DMY content, followed by a slight decrease at higher loading levels, indicating that DMY incorporation influences fiber morphology. Fourier transform infrared spectroscopy (FTIR) results suggested the presence of hydrogen bonding interactions between DMY and the polymer matrix. X-ray diffraction (XRD) and differential scanning calorimetry (DSC) results indicated changes in the physical state of DMY within the nanofibrous system as the loading content increased. All samples exhibited a typical two-stage release behavior, and the highest cumulative release (nearly 55%) was observed at a DMY loading of 22.5%, while further increasing the loading reduced the release efficiency to approximately 45%. The release profiles were well described by a first-order kinetic model. The composite membranes exhibited improved surface hydrophilicity, appropriate water vapor permeability, antioxidant activity, and antibacterial activity against Escherichia coli (E. coli) and Staphylococcus aureus (S. aureus). This study demonstrates the successful fabrication of DMY-loaded PVA/gelatin/zein nanofibrous membranes and provides preliminary insights into their structure–property–function relationships, release behavior, antioxidant activity, and antibacterial activity against representative bacteria, although further application-oriented validation is still required. Full article

The development of bio-based adhesives has emerged as a viable strategy to reduce fossil-derived resin consumption in wood and wood-based panel applications. This review provides a polymer-focused assessment of adhesive systems derived from proteins, carbohydrates, lignin, and tannins, emphasizing molecular architecture, crosslinking chemistry, interfacial interactions, and structure–property relationships. Adhesive performance is primarily dictated by functional group density, crosslinking efficiency, and network topology. Protein-based adhesives rely on hydrogen bonding and covalent crosslinking with lignocellulosic substrates but require structural modification to improve hydrothermal stability. Carbohydrate-based systems, including starch and cellulose derivatives, offer reactive hydroxyl functionalities that enable oxidation, esterification, and etherification pathways for enhanced network formation. Lignin and tannins, characterized by phenolic and aromatic structures, facilitate condensation reactions and enable partial substitution of phenol in thermosetting resins, supporting low-formaldehyde or formaldehyde-free formulations. Hybrid polymer networks, particularly protein–carbohydrate and lignin-modified systems, demonstrate improved crosslink density, reduced hydrophilicity, and enhanced mechanical performance. Life cycle analyses indicate that increasing biogenic carbon content and minimizing fossil-based cross-linkers can lower global warming potential (GWP) and volatile organic compound (VOC) emissions. Overall, a structure–property–sustainability framework is proposed to guide molecular design and performance optimization of next-generation bio-based wood adhesives. Full article

Chlorogenic acid (CA) is an important natural antioxidant component and holds strong potential for health food and cosmetic applications. In this study, a silica-based photo-responsive molecular imprinting material (PMI-PDA@NH₂-SiO₂) was designed as a solid-phase extraction (SPE) adsorption filler and applied for the efficient separation of CA in Ficus carica L. Using polydopamine-modified NH₂-SiO₂ silica as the base, combined with the photo-responsive monomer 4-methacryloyloxyazobenzene (AZO-MAA), a molecular imprinting layer with photo-responsive regulation function was constructed. Under 365 nm ultraviolet light irradiation, the azobenzene group was isomerized to the cis structure, causing the imprint cavity to shrink, thereby enabling controlled release of CA, with complete desorption within 40 min, and a desorption rate of 94.33%. Importantly, the material retained 85.56% of its initial adsorption capacity and 91.38% of its original desorption efficiency after 6 consecutive adsorption/desorption cycles, confirming robust operational stability and reproducibility. PMI-PDA@NH₂-SiO₂ was applied to the extract of Ficus carica L., achieving an adsorption rate of 92.3% for CA and a desorption rate of 87.27%. Density functional theory (DFT) calculations and NOESY spectroscopic analyses revealed that CA interacted with functional monomers via hydrogen bonding and van der Waals forces. This study advances a green separation strategy for bioactive phytochemicals in complex natural matrices. Full article

2,3-dimethyl-6-(1-hydroxy)-pyrazine showed significant repellent activity to diamondback moth (Plutella xylostella), the PxylPBP2 was considered as the potential molecular target, though this has not been validated. In this study, the repellent rate was significantly decreased by about 20% when the PxylPBP2 was silenced using RNAi. There was obvious interaction between 2,3-dimethyl-6-(1-hydroxy)-pyrazine and PxylPBP2, with a Kd (Dissociation constant) value of 7.78 μmol/L via microscale thermophoresis, while the value was changed to 4.45 μmol/L when the PxylOR31 (Pxyl, Plutella xylostella; OR31, Odorant receptor 31) was introduced to this compound and ligand system. Moreover, the RMSD (Root mean square deviation) value of pyrazine + PxylPBP2 + PxylOR31 treatment ranged between 0.030 and 0.125 nm; the average number of hydrogen bonds and Van der Waals interaction value can be used to summarize that there was a stronger interaction between pyrazine and PxylPBP2. Furthermore, the ILE122 (L-Isoleucine at 122 site) was an important target site during the binding process between PxylBPB2 and ligands, which was validated by performing a fluorescence competitive binding experiment. Finally, the PxylPBP2 showed a strong ability to bind to α-pinene and β-ionone with the Ki values of 10.54 μmol/L and 11.74 μmol/L, respectively. These data provide a creative strategy for developing novel insecticides, which is also important for achieving the green control of P. xylostella and delaying the development of resistance. Full article

Synthetic dyes from textile effluents represent a major environmental concern due to their persistence and toxicity. Reactive Black 5 (RB5) is widely used in the textile industry and is commonly applied as a model azo compound in sorption studies. This study comparatively evaluates the sorption performance of raw and carbonized sorbents derived from industrial hemp (Cannabis sativa L.) biowaste using an integrated experimental and theoretical approach. The sorbents were prepared through washing, drying, and phosphoric acid-assisted carbonization followed by pyrolysis. Structural and physicochemical properties were characterized using elemental analysis, FTIR spectroscopy, and SEM microscopy. Sorption performance toward RB5 was investigated through batch kinetic and equilibrium experiments, supported by kinetic (pseudo-first-order, pseudo-second-order, Elovich, and intraparticle diffusion models) and isotherm (Langmuir, Freundlich, and Temkin) modeling. Molecular docking simulations were performed to provide mechanistic insight into dye–sorbent interactions. Both materials exhibited rapid sorption kinetics, reaching equilibrium within approximately 45 min, with the pseudo-second-order model suggesting that surface-controlled interactions dominate the sorption rate. Molecular modeling, based on extensive conformational sampling, indicated a strong binding affinity between RB5 and cellulose-based structures, primarily associated with hydrogen bonding and other favorable noncovalent interactions. In contrast, graphene-based models revealed sorption governed by π–π interactions and confinement effects, supporting the experimentally observed differences between raw and carbonized sorbents. Full article

This study developed a pH-responsive dual-network polyvinyl alcohol (PVA) active packaging film by integrating cellulose nanocrystal (CNC)-stabilized Mosla chinensis essential oil (EO) emulsions with a tannic acid–Fe³⁺ metal–phenolic network (MPN). The CNC-stabilized emulsion improved EO dispersion and retention in the PVA matrix and contributed to network reinforcement through hydrogen-bonding interactions, while the dynamic MPN further strengthened the film structure and acted as a pH-gated domain for regulating EO release. Composite film achieved high UVA and UVB blocking efficiencies of 90.06% and 99.60%, respectively, together with improved mechanical, barrier, antioxidant, and antibacterial properties. Compared with neutral conditions (pH = 7), EO release increased by 179.9% and 181.3% at pH = 4 and pH = 9, respectively, confirming the pH-gated release behavior of the film. In yam preservation, composite film effectively delayed browning, weight loss, firmness decline, and spoilage. Metabolomic analysis further indicated that the film treatment regulated phenylpropanoid metabolism and flavonoid biosynthesis, which may contribute to maintaining antioxidant-related metabolic homeostasis. This work offers a pH-responsive controlled-release active packaging strategy for browning-prone fresh produce. Full article

Tarragon (Artemisia dracunculus) essential oil contains bioactive phytochemicals that may interact with hepatic transporters involved in drug disposition. This study used molecular docking and interaction analysis to evaluate the binding potential of compounds identified in tarragon essential oil samples from the Romanian market toward organic anion transporters OATP1B1 and OATP1B3, using multiple cryo-EM structures representing distinct conformational states. All investigated compounds were predicted to bind within the cavities of OATP1B1 and OATP1B3, exhibiting moderate predicted binding scores ranging from –3.956 to –6.583 kcal/mol, whereas the reference ligands resolved in the experimental structures showed binding scores ranging from –7.152 to –11.212 kcal/mol. Eugenol and its oxygenated derivatives exhibited relatively higher scores, likely due to their ability to form both hydrophobic and hydrogen-bonding interactions, whereas monoterpene hydrocarbons relied mainly on hydrophobic contacts. Interaction profiling predicted for both transporters binding environments dominated by aromatic and hydrophobic residues, alongside key polar residues contributing to hydrogen bonding. Binding patterns varied across OATP1B1 conformations, indicating state-dependent ligand recognition. Overall, the results suggest that tarragon essential oil constituents may interact with OATP1B1 and OATP1B3. Experimental studies are required to confirm the functional and clinical relevance of these findings. Full article

In this study, Apocynum venetum was employed as the raw material to optimize protein extraction and enzymatic hydrolysis processes for the preparation of highly active angiotensin-converting enzyme (ACE)-inhibitory peptides, achieving an ACE inhibition rate of 92.34%. Multispectral analyses and microstructural characterization demonstrated that enzymatic hydrolysis induced the unfolding of protein secondary structures, resulting in a looser and more porous morphology enriched with characteristic amino acids. A total of 2567 peptide sequences were identified by LC–MS/MS, among which 18 potential bioactive peptides were screened. Molecular docking analysis revealed that these peptides interact with the active site of ACE primarily through hydrogen bonding and hydrophobic interactions, with WLRDFL exhibiting the strongest binding affinity. This study systematically elucidates the structural characteristics and antihypertensive molecular mechanisms of ACE-inhibitory peptides derived from Apocynum venetum, providing both theoretical insights and experimental support for the development of natural antihypertensive functional foods and the high-value utilization of this plant. Full article

The food packaging sector widely relies on polymeric materials, and as sustainability concerns grow, commodity polymers need to be replaced with innovative and more sustainable materials. Thermoplastic polyurethane (TPU) is a versatile elastomeric polymer characterized by flexibility, strength, chemical and abrasion resistance, and biocompatibility. However, it presents some limitations, notably in terms of functional properties (i.e., barrier properties). The use of nano-sized renewable fillers, such as cellulose nanocrystals (CNCs), may improve these properties, extending the applicability range of TPU. In this work, bio-based TPU nanocomposites were obtained by adding commercial silane-modified cellulose nanocrystals (Si−O−CNC) at different contents (1–5 wt.%). The nanocomposites were produced via melt mixing followed by compression molding and were characterized in terms of chemical (FTIR), morphological, thermal, mechanical, rheological, wettability, and barrier properties (i.e., water vapor permeability, WVP and oxygen transmission rate, OTR). The presence of Si−O−CNC promoted hydrogen bonding interactions with the TPU matrix, affecting the microphase separation and organization of the hard segments. These microstructural changes improved thermal stability, reduced WVP and OTR, and increased tensile properties at lower nanofiller contents (1–3 wt.%). At higher contents, partial nanofiller aggregation was observed, leading to a reduction in mechanical performance. Overall, these results suggest that TPU/Si−O−CNC nanocomposites have promising potential as sustainable food packaging materials. Full article

This article systematically reviews the structural characteristics of layered double hydroxides and biochar (LDHs/biochar) composites, summarizes the features and optimization strategies of preparation methods such as coprecipitation, hydrothermal synthesis, ball milling, and calcination–reconstruction, analyzes their adsorption performance and mechanisms in controlling various water pollutants including organic contaminants, heavy metals, and nutrients, and provides insights into future research trends and practical applications, aiming to offer references for improving material performance and promoting practical use. The existing research results show that LDHs/biochar composites exhibit good application potential for various pollutants, such as dyes, antibiotics, heavy metal ions, and phosphates. The coprecipitation method is simple and easy to operate, and the LDHs/biochar composites prepared by this method exhibit favorable adsorption performance, with potential for industrial-scale production. The mechanisms of pollutant removal by LDHs/biochar composites primarily include electrostatic attraction, ion exchange, hydrogen bonding, complexation, and π–π electron interactions. Both the biomass type and the LDH type influence the adsorption performance of the composites. Therefore, designing LDHs/biochar composites based on pollutant characteristics and adsorption mechanisms is key to achieving effective pollution control. Currently, research on target pollutant-oriented material design and material regeneration remains underdeveloped and requires further breakthroughs. Full article

The efficient capture of carbon dioxide (CO₂) using polymer, supported ionic liquids (ILs) remains challenging due to limited understanding of atomic-scale interaction mechanisms. Here, a polystyrene (PS) oligomer supported by an amidinium chloride-based IL is proposed as a CO₂-absorbing material. Density functional theory (DFT) calculations were employed to investigate the structural, electronic, and intermolecular interaction energy characteristics of the PS oligomer, amidinium chloride ILs, CO₂, and their binary and ternary complexes. Molecular electrostatic potential maps (MEPs), reduced density gradient (RDG) plots with non-covalent interaction (NCI) snapshots, quantum theory of atoms in molecules critical point (CP) analysis, and electron localization function (ELF) analysis reveal pronounced hydrogen bonding and dispersion interactions between PS and IL that modulate the electronic environment of the IL anion, which is the primary CO₂ binding site. Interaction energy calculations show that the ternary PS–IL–CO₂ complex exhibits a significantly enhanced binding energy compared to the isolated IL–CO₂ complex, providing quantitative evidence for the cooperative role of the PS support. The results indicate enhanced CO₂ binding in the presence of PS supported by ILs, driven by cooperative electrostatic and dispersion interactions. These findings provide molecular-level insights into CO₂ capture mechanisms in polymer–IL hybrid systems. Full article