Search Results (7,775)

This work evaluated the influence of oil type (sunflower vs. fish oil) and hydroxypropyl methylcellulose (HPMC) concentration on the properties of oleogels obtained by the emulsion-templated method. Oil-in-water emulsions were prepared and air-dried to produce oleogels containing 2.9–5.8% (w/w) HPMC. All oleogels exhibited solid-like behaviour, with viscoelastic moduli increasing with polymer concentration, and showed a high thermal stability. At a comparable HPMC content, fish oil oleogels developed stiffer networks than those obtained with sunflower oil. Texture analysis indicated a linear increase in hardness with HPMC content across both oils, while cohesiveness and adhesiveness were more influenced by oil nature. Oil-binding capacity (OBC) increased markedly with polymer content, exceeding 90% in most systems. However, fish oil oleogels consistently showed lower retention. Colour parameters were only slightly affected by HPMC concentration and were mainly determined by the intrinsic colour of each oil. Overall, both oil type and polymer concentration were shown to be critical factors determining the structural, mechanical, and functional characteristics of HPMC-based oleogels, providing useful information for the development of structured lipid systems as potential substitutes for conventional solid fats. Full article

Background: Cysteinyl leukotrienes are components of slow-reacting substances of anaphylactic shock (SRS-A) and play a key role in asthma and inflammatory responses. Although chromone-2-carboxylic acids and substituted (aryloxy)alkanoic acids have the potential to be SRS-A antagonists, their comprehensive structure–activity relationships and pharmacokinetic characteristics remain understudied. Objective: This study integrated computational and experimental approaches, including QSAR modeling, molecular docking, ADMET analysis, molecular dynamics (MD) simulations, and antioxidant evaluation to identify and prioritize bifunctional compounds with anti-inflammatory and free radical-scavenging properties. Methods: A set of 68 compounds was analyzed using 2D and 3D quantitative structure–activity relationships (QSAR) (MLR, MNLR, SVR, ANN, and atom-based partial least squares). Molecular docking and 100 ns MD simulations were performed against the CysLT₁ receptor (PDB ID: 6RZ5). ADMET and drug-like properties of the compounds were predicted using ADMETlab 2.0 and SwissADME, and the in vitro antioxidant activity of the top-ranked compounds was evaluated using the DPPH method. Results: The atom-based 3D-QSAR model showed strong predictive power (R² = 0.9524, Q² = 0.5382). Compounds 25, 41, and 47 stood out with the most significant binding energies: −9.5 kcal/mol for 25, −10.0 kcal/mol for 41, and −9.4 kcal/mol for 47. MD simulations confirmed the structural stability and consistent interactions of the protein-compound 47 complex. ADMET analysis showed that compounds 25 and 41 had good pharmacokinetic properties, and in vitro antioxidant assays verified their free radical-scavenging efficacy. Conclusion: Our results highlight the utility of an integrated computational–experimental strategy for the discovery of dual-acting SRS-A antagonists. Compound 25 is highlighted as a promising lead compound for further preclinical development, which effectively combines leukotriene receptor antagonism and antioxidant activity. This framework provides an effective strategy for prioritizing lead compounds in anti-inflammatory drug development. Full article

An efficient bacteriophage delivery system needs to be developed to overcome the challenges associated with phage instability, rapid diffusion, and loss of infectivity at the infection site. Hydrogels have been found to be potential carriers. Hydrogels have emerged as promising carriers due to their biocompatibility, tunable physicochemical properties and capacity for controlled release. However, the molecular factors that regulate phage–hydrogel interactions remain poorly understood. In this study, we employed an in silico framework combining molecular docking, molecular dynamics (MD) simulations, MM/PBSA binding energy calculations, machine learning-based adhesion prediction, and diffusion modeling to explore phage–hydrogel interactions at the molecular level. Surface-exposed bacteriophage proteins, such as capsid and tail proteins, were evaluated against eight different hydrogel polymers. Binding site analysis revealed the presence of multiple solvent-accessible pockets that can interact with the polymer. Docking studies showed favorable and stable interactions, with hyaluronic acid showing strong binding affinity to multiple phage proteins (−5.5 to −5.7 kcal/mol) and GelMA showing high affinity to the capsid gp10 protein (−5.6 kcal/mol). The integrity of the structural complexes was further confirmed by 100 ns MD simulations, stable RMSD and RMSF trajectories, compact structural conformations, and favorable MM/PBSA binding energies. Machine learning classification successfully differentiated high- and low-adhesion systems and identified hydrogen bonding and electrostatic interactions as key determinants of sustained yet reversible phage retention. Collectively, our findings suggest that the hydrogels enriched with charged and polar functional groups can facilitate stable but non-destructive phage binding, enabling controlled and sustained release. This study provides mechanistic insights into rational hydrogel design for phage delivery systems and highlights the potential of high-throughput computational strategies to accelerate the development of optimized phage therapeutics. Full article

Ixora chinensis Lam. has traditionally been used to treat conditions such as acne, high blood pressure, bleeding, tuberculosis, and rheumatism. This study aimed to investigate the methanolic extract of I. chinensis leaves to determine their bioactive compounds and evaluate their effects on both central and peripheral pain using in vivo and in silico approaches. The GC-MS analysis revealed 41 phytochemicals, including 14 phenolics, 4 esters, 12 terpenoids, 8 alkaloids, and 3 sulfur-containing compounds. In the glucose tolerance test, both the chloroform-soluble fraction (CF) and n-hexane fraction (NHF) exhibited p < 0.05 reductions in blood glucose levels at a dosage of 400 mg/kg with decreases of 51.94% and 46.63%, respectively, compared to the positive control (64.02%). The central analgesic evaluation showed significant (p < 0.001) enhancements in tail-flick latency for the fraction (184.94%) and CF (170.51%) following 90 min. In the pain relief assay, NHF showed inhibition (64.33%, p < 0.001) followed by an aqueous fraction (57.35%). These pharmacological findings were supported by in silico analysis. Concerning activity, 5-(dimethylamino)-1- acid phenyl ester (−8.9 kcal/mol) and 9,9-dimethyl-9H-fluoren-3-ol (−8.4 kcal/mol) displayed the strongest binding affinity to AMPK. Additionally, 2,3-diphenyl-2-cyclopropen-1-one exhibited favorable interactions with α-amylase (−8.0 kcal/mol) and α-glucosidase (−8.3 kcal/mol). Similarly, the central analgesic effect correlated with the strong μ-opioid receptor affinity of s-Triazine, 2-amino-4-(piperidinomethyl)-4-piperidino (−8.8 kcal/mol). N-Methyl-N-(4-toluenesulfonyl)-benzamide (−8.6 kcal/mol) and s-Triazine derivative (−8.9 kcal/mol) demonstrated notable COX-1 and COX-2 inhibition potential. Overall, the findings indicate I. chinensis leaves as a promising source of bioactive compounds with significant antihyperglycemic and analgesic properties. Full article

Calcium–silicate–hydrate (C-S-H), the primary binding phase governing cement paste cohesion, undergoes progressive physicochemical transformation upon carbonation—a process that critically dictates concrete durability in atmospheric environments. When CO₂ penetrates the porous cement matrix, it triggers a cascade of degradation mechanisms: calcium leaching decalcifies the C-S-H structure, inducing polymerization of silicate chains from dimeric to longer-chain configurations, while concurrent precipitation of calcium carbonate and amorphous silica gel fundamentally reconstitutes the nanoscale architecture. These nanoscale alterations propagate to macroscopic property evolution, manifesting as initial strength and stiffness gains due to pore-filling carbonation products followed by eventual deterioration as the cohesive binding network deteriorates. This review synthesizes current understanding of carbonation-induced structural evolution, examining the coupled influences of environmental parameters—CO₂ concentration, relative humidity, and temperature—alongside C-S-H intrinsic chemistry (Ca/Si ratio, aluminum substitution, and alkali content) on reaction kinetics and material performance. However, significant knowledge gaps persist: predictive models for in-service carbonation rates remain elusive due to the disconnect between idealized laboratory conditions and the heterogeneous, cracked reality of field concrete; the causal linkage between nanoscale C-S-H alteration and macroscale cracking patterns along with physical performance is poorly resolved, and most mechanistic studies rely on synthetic C-S-H, neglecting the compositional complexity of real Portland cement systems. We further propose emerging protection strategies, including surface barrier coatings and low-carbon alternative binders (geopolymers, calcium sulfoaluminate cements, carbon-negative materials such as recycled cement), which demonstrate enhanced carbonation resistance. Future research priorities include developing effective coating barriers for carbonation protection, developing operando characterization techniques for real-time reaction monitoring, deploying machine learning algorithms to bridge atomistic simulations with structural-scale predictions, and establishing long-term field performance databases to validate laboratory-derived degradation models. Full article

Alpha-mangostin (AM), a xanthone from Garcinia mangostana, has shown promising nephroprotective properties, but its mechanisms in acute kidney injury (AKI) remain incompletely defined. In this study, we applied an integrative network pharmacology pipeline combined with molecular docking to clarify AM’s multi-target mechanisms in AKI. We identified 128 predicted AM targets and intersected them with AKI-related genes, yielding 122 shared targets. Protein–protein interaction analysis identified ten hub genes—TNF, AKT1, IL6, SRC, CTNNB1, HSP90AA1, NFKB1, HIF1A, PPARG, and PTGS2—implicating inflammatory, hypoxia, and cell-survival pathways. KEGG enrichment highlighted HIF-1 signaling, PI3K–Akt signaling, chemokine signaling, AGE–RAGE signaling, and pathways related to cellular senescence and oxidative stress, while GO terms emphasized responses to chemical/oxygen-containing compounds, kinase activity, signal transduction, and apoptosis. Molecular docking against the ten hub proteins showed favorable binding energies across multiple targets. The strongest predicted affinities were observed for PTGS2 (−11.13 kcal/mol), TNF (−9.74 kcal/mol), and AKT1 (−9.48 kcal/mol). Docking positioned AM within the COX-2 catalytic pocket, engaging key catalytic and hydrophobic residues similar to known inhibitors. MD simulation interaction analysis confirmed that AM maintained stable contacts with key human PTGS2 residues, characterized by dominant hydrogen bonds and water-bridge interactions with SER353, TYR355, ARG513, and SER530, along with consistent hydrophobic contacts, and persistent interactions sustained throughout the 200 ns trajectory. Collectively, these results suggest that AM modulates interconnected inflammatory, hypoxic, and survival pathways relevant to AKI, acting as a multi-target ligand with notable interaction involving COX-2, TNF, and AKT1. Further experimental validation and formulation strategies to improve bioavailability are recommended for the advancement of AM toward therapeutic evaluation in AKI. Full article

DREB (Dehydration-Responsive Element-Binding Protein) transcription factors are a subfamily of the AP2/ERF transcription factor family and play a crucial role in the regulation of plant responses to abiotic stress. In this study, we successfully cloned the IbDREB1d gene from the leafy sweet potato cultivar Fucaishu18. The open reading frame (ORF) of the IbDREB1d gene comprises 792 base pairs and encodes a protein consisting of 263 amino acids. Protein sequence analysis indicates that IbDREB1d is characterized by acidic, hydrophilic, and unstable properties, with its closest phylogenetic relationships to Ipomoea trifida and Ipomoea triloba. Quantitative real-time PCR (RT-qPCR) analysis revealed that IbDREB1d is expressed in the roots, stems, and leaves of sweet potato, with increased expression under low temperature, hydrogen peroxide (H₂O₂), and drought conditions. Overexpression of IbDREB1d in sweet potato resulted in transgenic plants exhibiting dwarfism, shortened internode lengths, smaller leaf size, and microscopic evidence of impaired vascular tissue development. Hormonal analysis indicated significant reductions in the levels of indole-3-acetic acid, indole-3-butyric acid, salicylic acid, and zeatin in these transgenic plants. These decreases may explain the observed phenotypic changes, such as inhibited growth and reduced leaf size. This study provides novel theoretical insights into the role of IbDREB1d in stress-responsive expression and modulating plant growth in sweet potato. Full article

Background/Objectives: Curcumin derivatives have attracted interest due to their redox-modulating properties and potential applications in aquatic organisms, yet their molecular interactions and environmental safety remain insufficiently characterized. This study aimed to evaluate the redox-related molecular behavior and ecotoxicological profile of curcumin derivatives, with emphasis on their interaction with glutathione S-transferase from L. vannamei. Methods: Molecular docking and molecular dynamics simulations were performed to assess binding stability and interaction patterns between the derivatives and LvGSTmu. In parallel, computational predictions were used to estimate environmental persistence, bioaccumulation (BCF/BAF), and acute and chronic aquatic toxicity across multiple trophic levels. Results: Docking and dynamics analyses indicated stable ligand–protein interactions, particularly for CURNO, which showed favorable binding behavior without destabilizing the protein structure. Ecotoxicological predictions suggested low bioaccumulation potential and limited persistence for most derivatives, with CURH and CURNO showing higher sediment persistence. Toxicity responses varied by organism and exposure time but did not differ significantly among derivatives relative to curcumin. Conclusions: The derivatives retained redox-related molecular features while presenting an overall acceptable predicted environmental profile. CURNO emerged as a promising candidate, although its environmental behavior supports the need for further monitoring and experimental validation. Full article

Fish allergy, mainly caused by Parvalbumin (PV), is a worldwide health issue with few effective mitigation options. This study investigated Maillard conjugation using chitosan (CS) and various saccharides to modify the structural, functional, and allergenic properties of turbot (Scophthalmus maximus) PV. Structural analyses, including SDS-PAGE, Western blotting, FTIR spectroscopy, and Circular dichroism, confirmed successful conjugation and significant changes in secondary structure, including decreases in α-helical content and increases in β-sheet and random-coil fractions. Glycation significantly boosted antioxidant activity, with total phenolic content (TPC) increasing up to 10.3 times and DPPH radical scavenging reaching 74.5% in the CS–xylose–PV conjugate (CXTPV). Indirect ELISA revealed notable (p < 0.05), sugar-dependent reductions in IgE-binding capacity, with reductions of up to approximately 72% for CXTPV. RBL-2H3 cell assays showed decreased β-hexosaminidase release (about 75% reduction), lowered IL-6 secretion, and strong inhibition of IL-4 production, indicating reduced allergenic potential and immune regulation. CXTPV demonstrated the best overall performance. These findings suggest that CS–saccharide Maillard conjugation is an effective approach for creating hypoallergenic marine ingredients with improved bioactive properties. Full article

Background/Objectives: Lamiaceae species are valuable sources of bioactive natural products, often associated with anti-infective properties. This study investigated chemical composition and bioactivities of dry hydroethanolic extracts and essential oils from Micromeria nervosa (Desf.) Benth. aerial parts from two localities. Methods: Extracts and essential oils were analyzed using LC-DAD-QTOF-MS/MS and GC-FID/MS, respectively. Antimicrobial activity was assessed against 14 strains (microdilution method), and antiviral activity against three viruses by determining cytopathic effects, viral titers (end-point dilution assay) and viral loads (qPCR/RT-qPCR). Cytotoxicity was evaluated on three cancer cell lines (MTT assay) and antioxidant potential using three colorimetric tests. Composition–activity correlation was statistically analyzed; in silico molecular docking/dynamics simulations were performed. Results: Thirty-five compounds were annotated in extracts, including 30 reported for the first time in this species, with rosmarinic acid as the main component. Essential oils contained 31 constituents, dominated by carvacrol. Newly detected phenolics included lithospermic acid and several salvianolic and clinopodic acids. Extracts and oils exhibited notable antibacterial activity, especially against five Gram-positive strains (MIC = 0.313–2.5 mg/mL), and oils showed marked anticandidal effects (MIC = 0.313–0.625 mg/mL) and enhanced cytotoxicity against colon, gastric and hypopharyngeal cancer cells (selectivity indices ≥ 1.66). Extracts displayed potent antiviral activity against human herpesvirus 1 (HHV-1) and adenovirus Ad5, reducing cytopathic effects and viral titers, with qPCR revealing decreased HHV-1 load. In silico analysis suggested HHV-1 glycoprotein D binding. Extracts also showed strong antioxidant potential. Conclusions: These findings demonstrate that M. nervosa is a rich source of compounds with antimicrobial/antiviral, cytotoxic and antioxidant activities, warranting further research. Full article

Alveolar macrophages (AMs) play essential roles in maintaining homeostasis and immunity in the lung. The transcription factor PU.1, encoded by SPI1, is a core regulator in multiple immune cell lineages. However, its binding property and regulatory role in AMs remain unclear. The pig serves as an important livestock species and a valuable biomedical model. Using porcine AMs (PAMs) as a model, we combined gene knockdown experiments with multiomic profiling to elucidate the regulatory role of PU.1 in AMs. By integrating the RNA-seq data before and after SPI1 knockdown, we demonstrate that disruption of PU.1 impairs the expression of numerous immune-related genes, including many crucial for innate immune responses. We further employed CUT&Tag to characterize the genome-wide occupancy of PU.1 and the active histone modification H3K27ac, and found that PU.1 primarily binds active cis-regulatory elements (CREs), including a large proportion of enhancers derived from transposable elements. Moreover, integrative analysis identifies a set of CREs and their associated genes, which are putative direct targets of PU.1. Overall, this study provides novel insights into the regulatory role of PU.1 in AMs and extends our knowledge about this core regulator in the mammalian immune system. Full article

Varietal characteristics significantly influence the quality of glutinous rice and its products; however, comprehensive studies on its cooking and processing properties remain limited. This research systematically evaluated the impact of varietal differences on these qualities, providing guidance for the industrial production and processing of glutinous rice. Seven widely cultivated varieties were selected to evaluate the physicochemical properties, processing performance, and eating quality. Key findings reveal that WK (Wanken) excels in water-binding capacity, exhibits a distinct protein composition, and possesses a compact texture. ZK (Zhongke) demonstrates superior thermodynamic properties, exceptional gel consistency, and strong anti-retrogradation ability, making it ideal for instant food processing. WL (Wuliang) achieves peak viscosity and high thermal stability, while ZZ (Zhennuo) exhibits optimal flavor quality. The innovation of this study lies in elucidating the functional relationships between multi-scale parameters—such as water mobility, protein fraction distribution, thermal properties, and volatile flavor compounds—and specific quality traits, thereby providing a theoretical basis for precision breeding and process-cultivar alignment. Full article

Chitosan-coated sand has been developed as a sustainable, environmentally friendly, and cost-effective water treatment method for removing nitrate anions, leveraging the adsorption properties of chitosan. When applied to sand using glutaraldehyde as a cross-linking agent, this adsorbent removes nitrate anions with an adsorption capacity (q_e) of 154.41 mg g⁻¹. This approach is particularly advantageous due to its low cost, high adsorption capacity, and effectiveness over a wide range of pH and temperatures, although its performance is optimal under slightly acidic to neutral conditions (pH = 6) due to electrostatic attraction and ion exchange, as the positively charged amino groups of chitosan bind to the negatively charged nitrate ions. Nitrate adsorption is also described by the Langmuir isotherm and follows the pseudo-second-order model. Furthermore, the adsorbent remains highly stable even after five regeneration cycles, demonstrating its long-term effectiveness and durability, while offering a cost-effective and environmentally friendly solution in accordance with the principles of sustainable development. Full article

Background: Guanine-rich DNA regions can fold into G-quadruplex (G4) structures, which are prevalent in telomeres and oncogene promoters, making them attractive targets for anticancer therapeutics. Small molecules capable of selectively stabilizing G4 DNA can disrupt telomerase activity and oncogene expression, offering a promising strategy for cancer intervention. Methods: A rationally designed series of DPPZ–anhydride-conjugated ligands (1 and 2) and their corresponding quaternized derivatives (1-q and 2-q) were synthesized to investigate the combined effects of π-extension, bromine substitution, and cationic modification on DNA recognition. The synthetic strategy relied on the incorporation of a highly planar DPPZ–anhydride scaffold to enhance π-surface area, followed by selective quaternization to introduce permanent positive charge and reinforce electrostatic interactions with the DNA backbone. All compounds were fully characterized by NMR and spectroscopic methods. The DNA-binding properties of the ligands were systematically evaluated toward duplex (ds-DNA) and G-quadruplex (G4-DNA) structures using UV–Vis absorption titration, fluorescence intercalator displacement (FID) assays, and competitive dialysis experiments. Quaternization markedly enhanced intrinsic binding constants and significantly reduced DC₅₀ values, particularly for G4-DNA. While bromine substitution increased overall binding affinity, it did not substantially improve topology selectivity. Among the series, compound 1-q exhibited the most favorable balance between affinity and G4 selectivity. Results: The interaction of the compounds with BSA was quantified using Stern–Volmer quenching constants, which demonstrated a clear trend of enhanced quenching efficiency upon modification. The binding strength followed a descending order of 1-q > 2-q > 1 > 2, highlighting the superior performance of the first series over the second. These findings indicate that the structural features of 1-q facilitate a more robust interaction within the hydrophobic pockets of the protein. Conclusions: Overall, the results demonstrate that strategic π-conjugation combined with electrostatic reinforcement provides an effective approach for the development of topology-selective DNA-binding ligands. Full article

Background: Breast cancer (BC) remains the most prevalent malignancy among women worldwide, with one in eight at risk during their lifetime. Platinum-based chemotherapeutic drugs, despite of their binding to the DNA of cancer cells, are plagued by toxicity and resistance, necessitating the need for safer and more effective alternatives, such as organometallic complexes. Both synthetic organometallic complexes and natural compounds have attracted attention in this regard. Organotin(IV) complexes are promising chemotherapeutics due to their structural versatility and bioactivity, while vitamins such as Vitamin D (VD) and Vitamin E (VE) exhibit antiproliferative, anti-inflammatory, and antioxidant properties, making them valuable candidates for combination therapy. Methodology: In this study, six novel organotin(IV) dithiocarbamate complexes [LMe₃Sn (Complex 1), LBu₃Sn (Complex 2), LPh₃Sn (Complex 3), LMe₂SnCl (Complex 4), LBu₂SnCl (Complex 5), and L₂Me₂Sn (Complex 6), where L = (E)-4-styrylpiperazine-1-carbodithioate], were synthesized and characterized by FT-IR, ¹H-, ¹³C-NMR, and elemental analysis. Results: Structural studies confirmed penta- and hexacoordination geometries. In silico docking against six BC-related proteins identified Complexes 2 and 4 with both vitamins as promising candidates, exhibiting strong binding affinities, with stable interaction profiles. However, integration of pharmacokinetic, antioxidant, and anti-inflammatory analyses highlighted Complex 4 with both vitamins as the most potent candidate owing to its superior ADME characteristics and balanced biological properties. Subsequent in vitro assays confirmed these findings, as Complex 4 demonstrated strong cytotoxic activity against both MCF-7 (>1.16-fold) and MDA-MB-231 (>1.46-fold) cell lines, surpassing the efficacy of cisplatin. Remarkably, co-administration of VD or VE with Complex 4 further enhanced its anticancer potential, with Chou–Talalay combination index values < 1 (0.66–0.91) indicating a synergistic interaction. Conclusions: Collectively, these results identify Complex 4 as a promising lead compound, and its synergistic activity with natural vitamins may promote cell death, likely through apoptosis induction and modulation of oxidative stress, underscoring its potential as an effective and less toxic therapeutic strategy for breast cancer management. Full article