Abstract
<title>Abstract</title> <p> Breast cancer in women tends to be the most common cause of cancer-related death, and the causes and progress of the illness are significantly influenced by estrogen receptor alpha (ERα). The current study intended to develop a viable therapeutic candidate from the South Asian plant <italic>Glycine max</italic> , demonstrating efficacy against the ERα in breast cancer through an <italic>in-silico</italic> computational approach. The 3D structures of 84 <italic>Glycine max</italic> proteins were retrieved from the IMPPAT and PubChem databases, respectively. These structures were analyzed and screened by utilizing computational approaches for molecular docking, drug-likeness, pharmacokinetic characteristics, and toxicity prediction. Considering the molecular docking, pharmacokinetic (ADME) properties, drug-likeness, and toxicological effects, two compounds- Beta-Amyrin (-10.3 kcal/mol) and Pseudotaraxasterol (-10.3 kcal/mol) - were selected as the potential inhibitors against the Erα protein. We conducted 100 ns molecular dynamics simulations, Molecular Mechanics Poisson-Boltzmann Surface Area (MM/PBSA), and Principal Component Analysis (PCA) to analyze the stability and interactions of the compounds as protein-ligand complexes, using Tamoxifen as a control drug. Overall, the findings of this study strongly suggest that the selected compounds have the potential to act as inhibitors against the ERαprotein of breast cancer, offering promising prospects for the treatment and management of breast cancer. </p>