Molecular Docking Analysis of Bioactive Compounds from Lepidium sativum as Potential Breast Cancer Inhibitors Using AutoDock Vina

Abstract

Breast cancer is a complicated and multidimensional disease that has emerged as one of the world's top causes of death for women, which emphasises the significance of developing novel and efficient treatments. Molecular docking has become an essential part of drug discovery and facilitating the identification of possibilities of therapeutic agents, as it predicts the binding affinities of the therapeutic agents to the target proteins. A molecular docking analysis of 10 bioactive compounds of Lepidium sativum with the target protein of tyrosine kinase (Protein Data Bank (PDB) ID: 1M17) was done using AutoDock Vina to identify potential breast cancer inhibitors. The top 4 compounds identified that displayed high binding affinity to the target breast cancer protein were stigmasterol (-9.6 kcal/mol), 1,3-dibenzyl-1,3-bis[(1R)-1-benzyl-2-hydroxy-ethyl]urea (-8.4 kcal/mol), semilepidinside (-7.7 kcal/mol), and delta-tocopherol (-7.4 kcal/mol). Through detailed analysis of binding poses, the molecular interaction reveals that these compounds exhibited different interactions such as hydrogen bonding and hydrophobic interactions with the essential amino acids in the binding pocket. These results propose the identified phytochemicals in Lepidium sativum as possible potential candidates as breast cancer inhibitors. Nevertheless, additional in vitro and in vivo experiments are required to confirm those computational results and investigate their therapeutic possibilities.