Interactions of coumarin derivatives with monoamine oxidase biomarkers: In silico approach

Abstract

A list of coumarin derivatives (A-P) were investigated in this work for recognizing their reactivity features and their functions towards the monoamine oxidase (MAO) enzyme biomarkers. In this regard, the models showed that he additional of molecular groups to the original scaffold of coumarin could significantly change the reactivity features leading to various tendency for contributing to reactions with other substances. In this case, were varied based on the obtained values of chemical hardness and softness parameters. Subsequently, formations of interacting ligand-target complexes indicated the coumarin derivatives could work as selective substances for interacting with each of MAOA (D) and MAOB (L) enzyme biomarkers, in which a common substance (E) was also observed for formation of interacting complexes with both of MAOA and MAOB targets. As a consequence, the models of coumarin were seen suitable for interacting with the MAO enzyme biomarkers with the purposes of detection and medication. All required information of this work were obtained in the in silico medium.