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All Journal Indonesian Journal of Jamu
Hibatulloh, Hanif
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Agriculture, Biological Sciences & Forestry Biochemistry, Genetics & Molecular Biology Chemistry Health Professions Medicine & Pharmacology

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Molecular Docking and ADMET Analysis of Bioactive Compounds from Vitex trifolia as Potential COX-2 Anti-Inflammatory Agents Hibatulloh, Hanif; Oktoba, Zulpakor; Ulandari, Atri Sri; Iqbal , Muhammad; Patala, Recky
Jurnal Jamu Indonesia Vol. 11 No. 2 (2026): Jurnal Jamu Indonesia (In Progress)
Publisher : Tropical Biopharmaca Research Center, IPB University

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.29244/jji.v11i2.460

Abstract

Legundi (Vitex trifolia) has been reported to exhibit anti-inflammatory activity; however, the specific bioactive compounds responsible for this effect remain unclear. This study aimed to evaluate the anti-inflammatory potential of bioactive compounds from V. trifolia against cyclooxygenase-2 (COX-2; PDB ID: 5KIR) using an in silico molecular docking approach, along with the analysis of their pharmacokinetic and toxicity profiles. The results showed that persicogenin exhibited the lowest binding affinity of −9.2 kcal/mol and formed hydrogen bonds with key amino acid residues, namely THR 212, HIS 207, and TYR 385. ADMET prediction results indicated that persicogenin met the drug-likeness criteria for an oral drug candidate, demonstrated good intestinal absorption (HIA: 92.29%), high membrane permeability (Caco-2 permeability > 0.9), low volume of distribution (VDss < 0.45), inhibitory activity against CYP2C19 and CYP3A4, and no hepatotoxic potential. These findings suggest that persicogenin may serve as an anti-inflammatory agent.
Co-Authors Atri Sri Ulandari IQBAL , MUHAMMAD Oktoba, Zulpakor Recky Patala