Unveiling the Therapeutic Potential of Tabernaemontana Divaricata Against HCV and Cancer: A Combined Computational and Experimental Approach

Abstract This study employed a combined computational and experimental approach to investigate Tabernaemontana divaricata's phytochemical profile and bioactive compounds. GC‐MS analysis identified 20 major phytoconstituents, including five bioactive molecules, which exhibited significant antioxidant activity via DPPH, ABTS, and FRAP assays, and anticancer properties against cancer cell lines in MTT assays. Computational molecular docking analysis revealed Hexadecenoic acid's affinity for HCV protein, indicating potential antiviral activity. Further MMPBSA analysis estimated a binding free energy of −31.72 kcal/mol, suggesting a strong and stable interaction between Hexadecenoic acid and HCV protein, driven by favorable van der Waals and electrostatic energies. Molecular dynamics simulations validated the stability of the Hexadecenoic acid‐HCV protein complex, with an RMSD value of 0.8814581 nm at 10 ns. The protein‐ligand interaction energy (LJ‐SR) ranged from −107.364349 to −96.736824 kJ/mol, indicating a stable interaction. These findings highlight T. divaricata 's potential as a source of natural antioxidants, anticancer, and antiviral agents, with Hexadecenoic acid emerging as a promising candidate for further pharmacological investigation. The study contributes to the understanding of plant‐based compounds' role in disease prevention and treatment.