Design of new reversible and selective inhibitors of monoamine oxidase A and a comparison with drugs already approved

Abstract

A total of 10,100 chalcone-derived molecules were obtained (Additional files 1, 2, and 3); then different screening techniques were used for physicochemical properties, molecular docking, molecular dynamics, and DFT calculations to select the best candidates. Drugs used as MAO-A inhibitors were evaluated as a reference comparison.