Zulkarnain Zulkarnain, Vannisa Fadya, Darma Satria, Suryawati Suryawati, Essy Harnelly, Aigia Syahraini
Glycogen Synthase Kinase-3β (GSK-3β) and collagenase are crucial enzymes in wound healing regulation. Inhibition of GSK-3β through the canonical Wnt pathway enhances collagen release from fibroblasts, while collagen degradation is mediated by matrix metalloproteinases (MMPs). Patchouli oil (Pogostemon cablin Benth.) contains bioactive compounds with anti-inflammatory and antioxidant properties that may accelerate wound healing. This study investigated the ADME-toxicological profiles and identified active compounds in Acehnese patchouli oil with potential inhibitory effects on GSK-3β and collagenase using molecular docking and molecular dynamics simulations. Ligand structures were retrieved from PubChem, and protein targets from the Protein Data Bank. Docking was performed using Pyrx 8.0, visualized with BIOVIA Discovery Visualizer, and dynamics analyzed in YASARA. Seven of fourteen compounds (50%) complied with Lipinski’s Rule of Five, indicating good oral drug-likeness. Docking results revealed seven compounds binding to GSK-3β and one to collagenase, all with binding affinities below −7 kcal/mol. Naphthalenone showed the strongest dual inhibition, while molecular dynamics confirmed complex stability based on hydrogen bonding, radius of gyration, and RMSF parameters. These findings suggest naphthalenone as a promising wound healing candidate through GSK-3β and collagenase inhibition. © 2025 The Author(s). Published by Informa UK Limited, trading as Taylor & Francis Group.
Department of Physiology, Faculty of Medicine, Universitas Syiah Kuala, Banda Aceh, Indonesia; Master’s Programme in Biomedical Science, Faculty of Medicine, Universitas Syiah Kuala, Banda Aceh, Indonesia; Department of Pathology, Faculty of Medicine, Universitas Syiah Kuala, Banda Aceh, Indonesia; Department of Pharmacology, Faculty of Medicine, Universitas Syiah Kuala, Banda Aceh, Indonesia; Department of Biology, Faculty of Mathematics and Sciences, Universitas Syiah Kuala, Banda Aceh, Indonesia; ARC-PUIPT Nilam Aceh, Universitas Syiah Kuala, Banda Aceh, Indonesia; Institute of Bioinformatics Indonesia (BRC-INBIO), Jakarta, Indonesia
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