In Silico Modelling and ADME Studies of Pyrimidine Derivatives Act as DHFR Reductase Inhibitor

Abstract

Computer-aided drug design is a useful tool in advanced medicinal chemistry. The main aim of molecular docking is to achieve an optimal conformation and computationally simulate the molecular identification process to reduce the free energy of the entire system and reduce the cost and time to synthesize novel molecules. This research article aimed to examine the possibility of a link between the docking scores and the experimental bioactivities of the inhibitors. All of the docking and ADME results revealed that most of the compounds show the best docking score on PDB 2RGO and follow Lipinski’s rule. This indicates that these derivatives can be used further for advanced research as a lead compound.