A Computational Study on Monoamine Oxidase-A Enzyme Interactions with Zingerone and Similar Structures

Abstract

For a long time, it has been known that Zingerone (vanillylacetone) is a natural substance that may be found in foods and traditional medicines. Based on previous research, it was hypothesized that Zingerone, among other compounds, could be used to treat cancer and depression. Aiming to provide a better ligand for the potent inhibition of the monoamine oxidase-A (MAO-A) enzyme, which has been linked to cancer and depression, similar structures of Zingerone were examined in this study. The structural library included 3D molecular models of twenty-two similar structures in addition to the original Zingerone. As a second step, we obtained the 3D form of MAO-A, which was then used to prepare simulations of ligand-target complexes using the iGEMDOCK program. The findings revealed that the studied ligands had distinct chemical characteristics and, likewise their corresponding interaction complexes were different. The data were examined quantitatively and qualitatively to reveal the optimal ligand for the target. The first Zingerone similar structure Z1 was the best ligand for potent MAO-A enzyme inhibition. This chemical might have desirable binding energy and good interaction with an enzyme cofactor.