Molecular docking and quantum chemical calculations of 4-methoxy-{2-[3-(4-chlorophenyl)-5-(4-(propane-2-yl) PHENYL)-4, 5-dihydro-1H-pyrazol-1-yl]- 1, 3-thiazol-4-yl}phenol

Abstract

The molecular structure and spectroscopic data of 4-Methoxy-{2-[3-(4-chlorophenyl)-5-(4-(propane-2-yl) phenyl)-4, 5-dihydro-1H-pyrazole-1-yl]- 1, 3-thiazole-4-yl}phenol have been obtained from DFT (B3LYP) with 6-31G(d,p) andLanL2DZ basis set calculations. The geometry of the molecule was fully optimized, vibrational spectra were recorded and fundamental vibrations were assigned on the basis of potential energy distribution (PED) of the vibrational modes. Molecular parameters such as bond length and bond angle were calculated with the same level of theory. The intramolecular charge transfer was calculated by means of natural bond orbital analysis(NBO). Besides, the molecular electrostatic potential (MEP), HOMO - LUMO, Fukui functions, RDG and ELF were performed. The biological effect has been made on the basis of the prediction of molecular docking results.