Spectroscopic investigation and molecular docking analysis of 5- (4-Chlorobenzylidene)-2-{3-(4-chlorophenyl)-5-[4-(propan-2-yl) phenyl]-4, 5-dihydro-1H-pyrazol-1-yl}-1, 3-thiazole-4(5H)-one

Abstract

The targeted molecular structure of 5-(4-Chlorobenzylidene)-2-[3-(4-chlorophenyl)-5-[4-(propan-2-yl)phenyl]-4-5-dihydro-1H-pyrazol-1-yl]-1,3-thiazole-4(5H)-one have been determined and analyses by DFT method employing CAM-B3LYP/6-31G(d,p) and B3LYP/6-311G (d, p) level of theory. Theoretically calculated geometric parameters were compared with experimental (XRD) data. Based on local reactivity descriptor such as HOMO-LUMO energy gap, electrostatic potential were calculated and deliberated. On the basis of potential energy distribution (PED) by VEDA software, the scaled values of the calculated normal modes of vibration frequencies (FT-IR and FT-Raman) were assigned and compared with experimentally observed one. Natural bond orbital (NBO) analysis of the title molecule was studied. Docking analysis revealed that the title compound (Ligand) has strong binding affinity against protein for antibacterial, anti-cancer and anti-fungal activities. The ligand forms a stable complex with the proteins and recommended further analysis on present compound for their in-depth biological and pharmaceutical consequence.