Computational investigation of unsaturated ketone derivatives as MAO-B inhibitors by using QSAR, ADME/Tox, molecular docking and molecular dynamics simulations

Abstract

Computer-aided drug design (CADD) approaches have recently become essential in drug discovery. These techniques proved to be effective in various stages of the drug development process, reducing both the cost and time required to develop a drug compared to conventional methods [21]. In general, CADD approaches are classified into two types: structure-based drug design (SBDD) and ligand-based drug design (LBDD). When the 3D structure of the protein is