Phytochemical Profiling and Computational Docking Studies Revealing the Potential Anticancer and Antioxidant...

This study explores the anticancer and antioxidant potential of Heliotropium indicum L. through integrated phytochemical, biological, and computational approaches. GC-MS analysis identified phenol, 3,5-bis(1,1-dimethylethyl) as a major constituent. The chloroform fraction (CHF) exhibited significant in vivo antitumor activity in an Ehrlich ascites carcinoma (EAC) model, showing 76.39% tumor growth inhibition, comparable to bleomycin (80.36%). CHF also demonstrated potent cytotoxicity (LC₅₀ = 28.96 μg/mL) in a brine shrimp assay and protected against AAPH-induced oxidative DNA damage. Molecular docking revealed strong binding of key compounds to topoisomerase II, supported by stable molecular dynamics simulations and favorable MM-PBSA binding energies. These findings highlight H. indicum as a promising source of anticancer and antioxidant agents, warranting further mechanistic and preclinical investigation.