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O. Benslama

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Open access Aug 2026

Phytochemical profiling and insecticidal activity of Moricandia sinaica across growth stages: experimental and molecular docking insights.

BACKGROUND Stored food products are highly vulnerable to infestation by insects and mites, resulting in significant postharvest losses worldwide. Plant-derived bioactive compounds represent promising eco-friendly alternatives to synthetic pesticides. This study investigated the phytochemical composition of Moricandia sinaica at different growth stages and evaluated its insecticidal activity against Plodia interpunctella larvae, complemented by molecular docking analysis. RESULTS Gas chromatography-mass spectrometry analysis revealed clear stage-dependent variations in volatile composition. At the flowering stage, hexahydrofarnesylacetone, 1,8-cineole, and α-thujene were predominant, whereas mature plants were characterized mainly by hexahydrofarnesylacetone, α-pinene, and dihydroactinidiolide. Fatty acid analysis showed that palmitic acid remained the dominant component, although it decreased, while oleic and stearic acids increased at maturity. Insecticidal bioassays showed concentration- and time-related increases in larval mortality against P. interpunctella larvae. Molecular docking suggested that major fatty acids may interact with residues located within the carbohydrate-recognition region of β-1,3-glucan-binding protein 3 (GNBP3), providing a predictive hypothesis that requires further experimental validation. CONCLUSION The results highlight Moricandia sinaica as a promising source of bioactive compounds with potential applications in environmentally friendly pest management strategies for stored products. © 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.

Roukia Zatout, O. Benslama, Chaima Zatout et al. · 0 citations
Aug 2026

Network Pharmacology, Molecular Docking, Molecular Dynamics Simulation and ADMET Analysis Predict the Molecular Mechanisms of Gomisin N and Schisandrin B as Multi-Target Agents in Primary Sclerosing Cholangitis

Primary sclerosing cholangitis (PSC) is a chronic cholestatic liver disease characterized by inflammatory, fibrotic, and immune-mediated mechanisms, with limited therapeutic options. In this study, an integrative computational strategy combining network pharmacology, molecular docking, molecular dynamics simulation, MM-GBSA binding free energy estimation, and ADMET prediction was applied to explore the potential multi-target effects of Gomisin N and Schisandrin B. A total of 48 overlapping targets between PSC-related genes and compound-predicted targets were identified, suggesting a convergent target network involving key hubs such as SRC, EGFR, and HSP90AA1. Functional enrichment analysis indicated the involvement of PI3K–Akt, VEGF, and ErbB signaling pathways, which are associated with inflammation, cell survival, and fibrosis. Molecular docking suggested moderate binding affinities of both compounds toward selected hub proteins, with interactions involving functionally relevant residues. Molecular dynamics simulations over 100 ns indicated stable trajectories, limited residue fluctuations, preserved compactness, and persistent intermolecular interactions, particularly for SRC–ligand complexes. MM-GBSA analysis further supported favorable binding free energies, with Schisandrin B showing stronger energetic stability toward SRC than Gomisin N. Drug-likeness and ADMET predictions suggested acceptable physicochemical and preliminary safety profiles, although potential CYP450-related drugdrug interactions require consideration. Overall, these findings provide computational support for the potential role of Gomisin N and Schisandrin B as multi-target candidates in PSC-related therapeutic research. However, experimental validation is required to confirm their biological activity, pharmacokinetic behavior, and safety.

Nedjwa Mansouri, O. Benserradj, O. Benslama et al. · 0 citations

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