DFT Calculation, ADME/T and Molecular Docking Approach of Methyl 2-oxo-1,2-dihydrofuro[3,4-d] pyrimidine-3(4H)carboxylate

The optimized geometry of methyl 2-oxo-1,2-dihydrofuro[3,4-d] pyrimidine-3(4H) carboxylate (FP) was determined by density functional theory calculations. Geometric properties of FP such as bond length, bond angle, dihedral bond angle, and HOMO-LUMO energies in the gas phase were calculated by using the Gaussian program. Delocalization of the molecule's charge was analyzed using Mulliken Population Analysis (MPA) and Natural Population Analysis (NPA) approaches. Electrophilic and nucleophilic regions of FP were identified by drawing a molecular electrostatic potential map. NMR and FTIR spectra were calculated with the B3LYP and 6-311++G (2d, p) basis set and a detailed FTIR analysis was performed by using the VEDA program. To determine the consistency of the calculated NMR and FTIR spectra, they were compared with their corresponding experimental NMR and FTIR spectra. Molecular insertion studies of FP with six different cancer proteins were analyzed and their interactions were evaluated. Data on the pharmacokinetics and drug affinity of FP were obtained through the Swiss ADME and ADMET programs.