Abstract
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 (LC(50) = 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.