# Phytochemical Profiling and Computational Docking Studies Revealing the Potential Anticancer and Antioxidant Properties of Heliotropium indicum L

## TL;DR

This study shows that Heliotropium indicum L. has strong anticancer and antioxidant properties, supported by phytochemical analysis and computational modeling.

## Contribution

The study integrates phytochemical, biological, and computational methods to identify a promising natural anticancer agent.

## Key findings

- The chloroform fraction of H. indicum inhibited tumor growth by 76.39% in an EAC model.
- Key compounds from H. indicum showed strong binding to topoisomerase II via molecular docking.
- The plant extract protected against oxidative DNA damage and showed potent cytotoxicity in brine shrimp assays.

## 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 (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.