Synthesis, physico‐chemical characterization and theoretical exploration of some 2,4,5‐triaryl imidazole derivatives

Abstract

AbstractA series of six 2, 4, 5‐triarylimidazole (IM‐1 to IM‐6) have been prepared by the multi‐component condensation reaction involving benzil, substituted salicylaldehyde and NH4OAc under solvent free condition by using unconventional CuB4O7 catalyst. The compounds were characterized using various analytical and spectroscopic techniques. Furthermore, DFT studies such as optimization of gas phase structure, HOMO‐LUMO energies, Molecular electrostatic potential, NLO properties of these compounds have been investigated. In‐silico molecular docking study of 2, 4, 5‐triarylimidazole derivatives (IM‐1 to IM‐6) have been carried out to ascertain the inhibitory potential of these molecules against a diabetic protein (PDB ID 1IR3). The study showed that the these compounds have remarkable inhibitory potential against the protein 1IR3 with binding energy (ΔG) values for the compounds (IM‐1 to IM‐6) −8.7, −8.4, −8.8, −8.0, −8.9 and −7.8 kcal/mol respectively. In addition, the pharmacokinetic properties (ADMET) of the compounds (IM‐1 to IM‐6) have also been studied.