Exploration of phytochemicals for inhibition of monoamine oxidase-A induced cancer using molecular docking studies

Abstract

Monoamine oxidase A (MAO-A), an enzyme found on outer mitochondrial membrane, catalyzes the oxidative deamination of biogenic amines. Recently, it has been studied that MAO-A have a role in the cancer progression by elevating the generation of Reactive oxygen species (ROS) and by promoting epithelial to mesenchymal transition (EMT) through activation of Vascular endothelial growth factor (VEGF) and its co-receptor neuropilin-1. In this study, an attempt has been made to identify new lead candidates for inhibiting the MAO-A induced initiation and progression of cancer by using molecular docking method. For this purpose, 967 phyto-chemicals from African medicinal plants (AfroDb) were docked gainst the MAO-A (PDB ID: 2Z5X) using Molegro Virtual Docker (MVD) software. MVD calculates the binding energies of target enzyme and ligands at lowest energy conformations by using the piecewise linear potential (PLP) scoring functions. Evaluation of docking studies suggests that compounds Quercetin (ZINC03869685), Apigenin (ZINC03871576), Luteolin (ZINC18185774), [(2R,3S,4R,5S) 3,4,5 trihydroxytetrahydropyran-2-yl]methyl (ZINC14422042) and Scutellarein (ZINC05842416) are docked with highest MVD score -104.412 kcal/mol, -100.189 kcal/mol, -98.5797 kcal/mol, -98.1878 kcal/mol, -97.5296 kcal/mol respectively, therefore, can effectively inhibit MAO-A enzyme and can serve a role as potential lead compounds for developing new drugs for the suppression of cancer