Molecular Docking and ADMET Analysis of Bioactive Compounds from Vitex trifolia as Potential COX-2 Anti-Inflammatory Agents

Hanif Hibatulloh (Bachelor of Pharmacy Study Program, Faculty of Medicine, Universitas Lampung, Bandar Lampung, Lampung, 35145)
Zulpakor Oktoba (Department of Pharmacy, Faculty of Medicine, Universitas Lampung, Bandar Lampung, Lampung, 35145)
Atri Sri Ulandari (Department of Pharmacy, Faculty of Medicine, Universitas Lampung, Bandar Lampung, Lampung, 35145)
Muhammad Iqbal (Department of Pharmacy, Faculty of Medicine, Universitas Lampung, Bandar Lampung, Lampung, 35145)
Recky Patala (3Pharmacy Study Program, Faculty of Mathematics and Natural Sciences, Universitas Tadulako, Palu, Central Sulawesi, 94148)

Indonesian Journal of Jamu
Vol. 11 No. 2 (2026): Jurnal Jamu Indonesia

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.