Comprehensive Phytochemical and Biological Evaluation of Boerhavia elegans Extracts: Anticancer and Antioxidant...

Boerhavia elegans has long-held medicinal importance, yet its comprehensive phytochemical and biological characterization remains limited. This study provides the first integrated analysis combining HPLC, GC-MS, and molecular docking to correlate the chemical composition of B. elegans with its antioxidant and cytotoxic activities across different plant parts and solvent systems. Antioxidant assays revealed that polar leaf extracts exhibited the highest activity, with a DPPH IC₅₀ value of 16.73 μg/mL. The methanolic stem extract showed the greatest phenolic content (25.89 mg GAE/100 mg), and the methanolic seed extract had the highest flavonoid yield (6.717 mg QE/100 mg). Ethyl acetate favored flavonoid extraction from the stem (18.29 mg QE/100 mg), while diethyl ether was most effective for the roots (10.21 mg QE/100 mg). UHPLC-DAD identified 15 phenolic compounds with detection limits ranging from 0.47 to 2.20 μg/mL. Cytotoxicity assays demonstrated strong inhibitory effects, with the methanol leaf extract showing 82.5% inhibition of HepG2 cells and the ethyl acetate root extract inhibiting 83.55% of MCF-7 cells. The hexane leaf extract produced the highest inhibition (88.8%) of MDA-MB-231 cells. GC-MS analysis revealed bioactive molecules such as phytol, stigmasterol, and hexadecanoic acid, which were further validated by molecular docking interactions with vimentin and BCL-2 proteins, suggesting potential anticancer mechanisms.