Evaluation of Anti-HIV Potential of Selected Medicinal Plants: An Integrated Phytochemical, Molecular Docking, and ADMET Approach

This integrated phytochemical, molecular docking, and ADMET study successfully evaluated the anti-HIV potential of six medicinal plants. Curcumin emerged as the best overall candidate with the highest binding affinity (-11.5 kcal/mol against RT), favorable ADMET properties (high absorption, positive BBB permeability, low toxicity), and multi-mechanistic potential. Quercetin demonstrated valuable multi-target activity against integrase (-10.2 kcal/mol) and reverse transcriptase. Ursolic acid showed potent protease inhibition (-10.8 kcal/mol). Berberine exhibited moderate RT binding (-9.3 kcal/mol) with excellent CNS penetration. Andrographolide provided a distinct mechanism targeting gp120 (-8.5 kcal/mol). These findings support continued traditional use of these medicinal plants and provide a strong computational foundation for experimental validation. The lead compounds identified warrant immediate attention for in vitro and in vivo studies toward the development of novel, safe, and effective antiretroviral therapies derived from natural sources.

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