EVALUATION OF ANTI-HIV POTENTIAL OF SELECTED MEDICINAL PLANTS: AN INTEGRATED PHYTOCHEMICAL, MOLECULAR DOCKING AND ADMET APPROACH

Afsana Khatoon*, Rimpa Manna*

Background: Medicinal plants have been traditionally used for managing infectious diseases, including HIV/AIDS. However, systematic evaluation of their anti-HIV potential using integrated computational approaches remains limited. Objective: This study evaluated the anti-HIV potential of six medicinal plants (Curcuma longa, Phyllanthusniruri, Andrographispaniculata, Ocimum sanctum, Withaniasomnifera, and Tinospora cordifolia) using phytochemical profiling, molecular docking, and ADMET analysis. Methods: Phytochemical constituents were identified using HPLC-DAD, GC-MS, and NMR spectroscopy. Molecular docking was performed against HIV-1 reverse transcriptase (RT), protease (PR), integrase (IN), and gp120 envelope protein using AutoDockVina. ADMET properties were predicted using SwissADME and pkCSM platforms. Results: HPLC-DAD quantification revealed curcumin at 28.5 ± 1.2 mg/g in C. longa, andrographolide at 15.6 ± 0.9 mg/g in A. paniculata, and berberine at 6.8 ± 0.5 mg/g in T. cordifolia. GC-MS analysis showed terpenoids as the most abundant constituents (30-45%). Curcumin demonstrated the highest binding affinity (-11.5 kcal/mol against RT), forming four hydrogen bonds with key active site residues. Ursolic acid showed strong protease inhibition (-10.8 kcal/mol). Quercetin exhibited multi-target activity against IN (-10.2 kcal/mol) and RT (-9.5 kcal/mol). Berberine showed moderate RT binding (-9.3 kcal/mol) with favorable BBB permeability. Andrographolide demonstrated binding to gp120 (-8.5 kcal/mol). ADMET analysis revealed low toxicity for all compounds. Conclusion: Curcumin emerged as the best overall anti-HIV candidate, followed by quercetin (multi-target inhibitor), ursolic acid (protease inhibitor), berberine (CNS-active compound), and andrographolide (entry inhibitor). These findings support further in vitro and in vivo validation.