Anticancer potential and in-silico computational studies of bioactive secondary metabolites isolated from Heterophragma adenophyllum (Wall. ex G. Don) Steenis

BACKGROUND: This work aims to explore the anticancer potential of compounds isolated from Heterophragma adenophyllum (H. adenophyllum) leaves and investigate their molecular interactions with cancer-related targets. H. adenophyllum, a plant with potential medicinal properties, offers a promising avenue for such investigations. METHODS: The study involved the extraction and isolation of compounds from H. adenophyllum leaves, followed by an evaluation of their cytotoxicity against U87 malignant glioma cell lines. U87 malignant glioma cell lines were exposed to different concentrations of the compounds for cytotoxicity. The inhibitory effect on cell growth was analyzed, and IC50 values were determined. Additionally, molecular docking studies were conducted to investigate the interactions of the compounds with two important cancer-related targets, the X-ray crystal structure of duplex DNA and epidermal growth factor receptor (EGFR). RESULTS : The cytotoxicity evaluation demonstrated dose-dependent inhibition of cell growth by the isolated compounds. Peshawaraquinone (pesh-quinone) exhibited the highest cytotoxicity, with an IC50 value of 87.9 μM. The indanone derivatives (Ind), lapachol (Lappa), and α-lapachone (Alpha Lappa) showed IC50 values of 174.9 μM, 141.4 μM, and 132.8 μM, respectively. In the molecular docking studies, the compounds displayed significant interactions with key residues within the active sites of the duplex DNA and EGFR proteins, suggesting potential binding affinity and therapeutic relevance. CONCLUSIONS: Results of this work shoes that compounds isolated from H. adenophyllum leaves possess significant anticancer potential. The observed cytotoxic effects against U87 malignant glioma cells and the molecular interactions with cancer-related targets further support the promise of these compounds as potential anticancer agents.