Effects of obacunone against myocardial fibrosis: Mechanistic insights from network pharmacology and experimental validation.

Integrated DIA proteomics and molecular docking studies on the potential anti-inflammatory mechanism of Anwulignan.

Olive (Olea europaea L.) byproducts, such as seeds and leaves, are abundant agro-industrial residues and represent underexplored protein sources with potential health relevance. However, the repertoire of bioactive peptides that may be released from olive proteins during gastrointestinal digestion remains poorly characterized. This study aimed to perform a comprehensive in silico screening to identify and characterize multifunctional bioactive peptides potentially released from olive proteins during gastrointestinal digestion. Five UniProt-reviewed Olea europaea L. proteins (annotation score 5/5) were selected as curated reference sequences and subjected to simulated gastrointestinal digestion using pepsin, trypsin, and chymotrypsin. The resulting peptides were filtered and evaluated using a battery of in silico tools to predict physicochemical properties, bioactivity, and bioavailability-related features. Molecular docking analyses were conducted to explore peptide-target interaction patterns. Simulated digestion generated a diverse peptide pool, from which a reduced set of high-ranking candidates was prioritized based on predicted bioactivity. Correlation analyses suggested that structural features such as amphipathicity and steric accessibility were associated with stronger predicted activities. Molecular docking analyses indicated stable and target-specific interaction patterns with proteins involved in cardiometabolic and inflammatory pathways, supporting the prioritization of selected peptide candidates interacting with angiotensin-converting enzyme, dipeptidyl peptidase IV, and the TLR4/MD2 complex. This study provides an integrated in silico screening and prioritization framework to identify olive-derived peptide candidates with predicted multifunctional bioactivity. The findings offer a rational basis to guide future experimental validation and support the valorization of olive byproducts as sources of functional food ingredients. © 2026 The Author(s). Journal of the Science of Food and Agriculture published by John Wiley & Sons Ltd on behalf of Society of Chemical Industry.

Characterization of the key aroma compounds in Baojing Huangjincha 1 green tea through molecular docking and molecular sensory science.

Shared inflammatory targets of phthalate plasticizers in MODS-related syndromes: An integrative network toxicology study with representative DEHP in vitro validation.

Aucubin exerts neuroprotective effects against ADHD-like behaviors by suppressing astrocytic NLRP3 inflammasome activation.

Functional characterization of CaspOR20 involved in repellency of 1-penten-3-ol, sulcatone, and methyl salicylate against the rape stem weevil Ceutorhynchus asper.

Discovery of rare cycloartane-type triterpenoid sulfates from Wrightia pubescens and their neuraminidase inhibition activity.

Novel GLP-1RA-like effects of Bafetinib: a preliminary study integrated in vitro screening and in vivo validation.

Exploring the biocontrol efficacy and mechanistic basis of Trichoderma hamatum against tomato root-knot nematode, Meloidogyne incognita and associated fungal pathogens, Fusarium oxysporum and Rhizoctonia solani.

Hesperetin alleviates high-fat diet-induced NAFLD by activating FXR to modulate ferroptosis homeostasis and suppress inflammation.

The structure-activity relationship study of torkinib derivatives as mTOR inhibitors with senolytic and STAT3 inhibitory activities.

Hydrophobicity-driven inhibition of human and rat 11β-hydroxysteroid dehydrogenase 2 by isothiazolinone biocides: Insights from enzyme kinetics and SPR interactions.

Early-life exposure to the mycotoxin zearalenone causes aberrant lipid metabolism requiring mitochondrial fission in Caenorhabditis elegans: Mechanistic insights from in vivo genetic and in silico analyses.

5-HT1A receptor agonist properties of DNA methyltransferase inhibitor decitabine in mice exposed to the forced swim test.

Targeting iNOS and associated proteins in neutrophils: An in-silico and ex-vivo approach for anti-sepsis therapy.

Coccidiosis, caused by Eimeria species, is a parasitic disease responsible for intestinal injury, oxidative stress, and significant economic losses in animal production. The increasing emergence of anticoccidial drug resistance has intensified the search for effective plant-derived alternatives. This study evaluated the invivo anticoccidial activity of Citrus sinensis leaf extract (CSLE) against Eimeria papillata infection in mice and investigated its potential molecular mechanisms through integrated transcriptomic, molecular docking, and ADMET analyses. GC-MS profiling identified 43 phytochemicals, from which major compounds were prioritized based on abundance, docking affinity, active-site interactions, and pharmacokinetic safety predictions. Invivo treatment of infected C57BL/6 mice with CSLE (150, 300, and 600 mg/kg) significantly reduced oocyst shedding in a dose-dependent manner, with the highest dose decreasing counts to 9.8 × 106 oocysts/g and improving body weight gain and jejunal histology. Transcriptomic analysis indicated that parasite persistence was associated with suppression of host IFN-γ signaling, whereas CSLE partially restored immune responsiveness. Molecular docking demonstrated strong binding of Cholestan-3-ol, Estra-1,3,5(10)-trien-17β-ol, and a secoyohimban derivative to CDPK1, PKG, and HSP90, exceeding amprolium affinity. ADMET analysis supported favorable safety and pharmacokinetic properties. Overall, CSLE showed strong dose-dependent anticoccidial activity through multiple mechanisms, highlighting its potential as a natural alternative for coccidiosis control.

Erchen decoction promotes inguinal white adipose tissue browning via the M2 macrophage-sympathetic axis to ameliorate obesity in mice.

Diabetes mellitus is a global chronic metabolic disorder characterized by elevated blood glucose levels, primarily due to impaired insulin activity or secretion. α-amylase, a key enzyme in carbohydrate digestion, is a validated molecular target for controlling postprandial hyperglycemia in type 2 diabetes. This study aimed to identify potential α-amylase inhibitors from phytochemicals derived from Bauhinia forficata, Citrus spp. and Echinops ritro using an in-silico approach. A total of 55 phytochemicals were virtually screened against human pancreatic α-amylase (PDB ID: 3BAJ) using molecular docking via Schrödinger Maestro (version 12.5). The top-ranked ligands were further assessed for pharmacokinetic and toxicity profiles using SwissADME, ProTox-II and StopTox platforms. Electronic reactivity was evaluated using Density Functional Theory (DFT) with Gaussian 09. Among the screened compounds, kaempferitrin (-10.3 kcal/mol), Rutin (-10.1 kcal/mol), Naringin (-9.7 kcal/mol) and Hyperoside (-9.6 kcal/mol) demonstrated strong binding affinities, favorable pharmacokinetic properties and compliance with drug-likeness criteria. DFT analysis supported their chemical reactivity and stability, indicating potential for biological activity. The results suggest that these phytochemicals could serve as promising lead molecules for the development of plant-based antidiabetic drugs targeting α-amylase. However, further experimental validation and mechanistic studies are recommended to confirm these findings.

The current review critically discusses microbial laccase as an emerging green biocatalyst towards the sustainable degradation of xenobiotic pollutants. The review integrates current knowledge on laccase diversity, catalytic mechanisms, mediator systems, and emerging industrial applications. An illustrative computational case study of Bacillus subtilis laccase suggested potential interactions of conserved residues at the T1 copper site with substrates such as congo red, doxorubicin, and difenoconazole, indicating a possible role in substrate binding interactions. Global bibliometric analysis (2012-2025) summarizes global research trends and collaborations in laccase-mediated bioremediation research. This combination of experimental literature and bibliometric analysis aims to provide a comprehensive overview of current research directions and technological potential of laccases. The review also identifies key challenges associated with enzyme operational stability, production, and scalability. Future research developments should focus on integrating protein engineering, nanobiocatalysis, and AI-assisted process optimization to enhance the efficiency and scalability of laccase-based industrial applications within the circular bioeconomic framework.