DFT based computational investigations and in-silico molecular docking of 6,8-bis(3-chlorophenyl)-4-(4-nitrophenyl)-7-thioxo-3,4,7,8-tetrahydropyrimido[4,5-d]pyrimidine-2,5(1H,6H)-dione against Aspergillus Fumigatus

The derivatives of thiobarbituric acids display a wide range of pharmacological activities. In this work, the chemical nature of the compound 6,8-bis(3-chlorophenyl)-4-(4-nitrophenyl)-7-thioxo-3,4,7,8-tetrahydropyrimido [4,5-d]pyrimidine-2,5(1H,6H)-dione was determined through the application of computational techniques incorporating density functional theory and molecular docking analysis. From the perspective of quantum chemical calculations, the molecule was found to be relatively stable. The experimental and calculated spectral data is in close agreement with each other. Molecular docking analysis revealed that the compound may act as a potential inhibitor of Aspergillus Fumigatus and it is much better than the standard drug Voriconazole.