Crystal Structure, DFT Investigation, Molecular Docking, Antioxidant and Thrombolytic Investigation of Thioxo Pyrimidine-5-Carboxylate

Abstract

In the current research, a new therapeutically active ethyl-4-(2,4-methoxyphenyl)-1,2,3,4-tetrahydro-6-methyl-2-thioxopyrimidine-5-carboxylate (DMPC) prepared by the Biginelli reaction was found to possess effective antioxidant and thrombolytic activities. The geometry of the DMPC was confirmed by the single crystal X-ray diffraction analysis and DFT studies carried out by B3LYP6-311++G (d,p) method and the results have been compared with the actual values. The Mulliken charge distribution, molecular electrostatic potential (MEP) surface, HOMO and LUMO of the DMPC were calculated by victimization a similar level theory. NLO of the DMPC was studied from the optimized geometry. The drug receptor interactions of the molecule were studied by molecular docking using auto dock 4.2.