In vitro Evaluation and Molecular Docking Analysis of Potential Anticancer Compounds from Syzygium alternifolium

Abstract

Around the world, Syzygium alternifolium is widely distributed in tropical and subtropical areas. This plant has traditionally been used to treat a variety of illnesses, including cancer. The current research compared the standard drug doxorubicin to the anticancer activity of methanolic extract of Syzygium alternifolium bark on human hepatocyte carcinoma (HepG2) cell line. Through DNA intercalation, inhibition of topoisomerase-II-mediated DNA repair, free radical production and consequent damage to cellular membranes, DNA, and proteins, doxorubicin exerts its anticancer activity in cancerous cells. Research on cytotoxicity have shown that Syzygium alternifolium phytoconstituents can selectively target cancer cells (IC50 = 185.585 µg/ml), while having little to no cytotoxic effects on normal cells Using Mcule docking software, molecular docking studies were performed against the human Topoisomerase-2 and CDK-2 proteins (Protein Data Bank-ID: 1ZXM and 1DI8, respectively). Seven compounds from the bioactives isolated are considered as safe inhibitors, according to in silico studies. In order to better understand the probable mechanisms of action and create more efficient and cost-effective therapies, molecular docking experiments were carried out employing phytoconstituents. This study demonstrates a significant consistency of anticancer therapeutic drug potentials of Syzygium alternifolium by in vitro and in silico approaches, leading the way for a better understanding of how integrating molecular docking and in vitro studies can improve the identification of cancer drugs.