Phytochemical Profiling and Anticancer Potential of Ipomoea hederifolia L. Root Extract: LC–MS Characterization and Molecular Docking Insights

ABSTRACT Cancer remains a major global health burden, with millions of new cases reported annually. Plant‐based products are gaining popularity due to their remarkable biological activity and fewer side effects. The Convolvulaceae family exhibits promising anticancer effects; Ipomoea hederifolia is one of the species rich in bioactive secondary metabolites. This is the first study that aims to investigate the anticancer potential of the plant against HepG2 cells. The LC‐HRMS assay was performed, and 17 compounds were tentatively identified by comparing the extract fragmentation pattern in positive ion mode against reference compound spectra and the literature. The five most potent anticancer compounds (pheophorbide, partheolide, chlorogenic acid, theobromine, and ethyl 3‐indoleacetate) were molecularly docked to elucidate the molecular basis of the observed anticancer activity. The root extract showed activity against HepG2 liver cancer cells (IC 50 = 328 ± 0.04 µg/mL) and low toxicity in a brine shrimp assay (LC 50 = 0.20 mg/mL). During this study, docking experiments suggested strong binding affinities between pheophorbide and EGFR (−9.315 kcal/mol), chlorogenic acid and ERBB2 (−8.71 kcal/mol), and chlorogenic acid and MET (−7.76kcal/mol) , supporting their mechanistic relevance in cancer inhibition. Therefore, the expansion of this research may facilitate the development of cheaper and safer products.