Conformational Analysis, Spectroscopic Insights, Chemical Descriptors, ELF, LOL and Molecular Docking Studies of Potential Pyrimidine Derivative with Biological Activities

Abstract

The geometry, frontier molecular orbitals, chemical reactivity, vibrational, NBO analysis and molecular docking simulations of Ethyl −2-(4-propoxybenzylidene)-7-methyl-3-oxo-5-(4-benzyloxy phenyl)-2,3-dihydro-5H-[1, 3]thiazolo[3,2-a]pyrimidine-6-carboxylate (EBPC) have been extensively studied and discussed on DFT calculations. The stable structural conformational analysis has been achieved using potential energy scan for different rotable bonds. The lowest energy of the conformer was obtained from rotation along C2-C3-C26-O27. Electrostatic potential map, UV-Vis and chemical descriptors and drug-likeness properties are analyzed. Localization function and local orbital locator functions are also discussed. Charge delocalization patterns and second order perturbation energies of the most interacting natural bond orbitals have also been computed and predicted. Most of covalent region is in between blue circles around sulfur and few carbon, nitrogen atoms show that the electron depletion region. Docking binding affinities and the formation of a good number of hydrogen bonds suggests that the title compound appears to be a promising drug for the selected inhibitors.