Density Functional Theory calculations, Spectroscopic study, Reduced Density Gradient and molecular docking of 2-[3-(4-chlorophenyl)-5-(4-(propane-2-yl) phenyl-4, 5-dihydro-1H pyrozol-1-yl]-4-(nitrophenyl)-1, 3-thiazole

Abstract

The 2-[3-(4-chlorophenyl)-5-(4-(propane-2-yl) phenyl-4,5-dihydro-1Hpyrozol-1-yl]-4-(nitrophenyl)-1,3-thiazole (CPDNT) was synthesized by reflux technique. FT-IR and FT-Ramanstudies attest to the presence of functional groups in the 2CPDNT molecule together with DFT method. Vibrational assignments were done using scaled quantum mechanical force fields. To assess the molecule’s chemical reactivity, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energy gap and quantum chemical descriptors were computed using the frontier orbital energies. A Molecular Electrostatic Potential (MEP) Map is a powerful means for visualizing the electron density distribution of a molecule, helping to identify its electrophilic and nucleophilic regions. Theoretical topology analysis (ELF, LOL) has been performed. A Reduced Density Gradient (RDG) was applied to examine weak interactions. To find the protein-ligand interaction and its lowest binding energy, the CPDNT molecule was docked to the active sites of 1FSE, 3VZX, 5MKD, and LIXM protein structures.