MOLECULAR IODINE CATALYZED SOLVENT FREE ONE POT SYNTHESIS, CHARACTERIZATION, INSILICO ADME, hERG ANALYSIS, MOLECULAR DOCKING STUDIES AND DFT ANALYSIS OF 2- SUBSTITUTED 4,5-DIPHENYL-1H-IMIDAZOLE DERIVATIVES

Abstract

In the present investigation, a series of 2-substituted 4,5-Diphenyl-1H-imidazoles (3a-f) were prepared via one pot Debus-Radziszwski multicomponent condensation reaction using molecular iodine as a catalyst. Synthesis involves one pot reaction of benzil and substituted aromatic aldehydes (2a-e) in the presence of ammonium acetate and molecular iodine as catalyst under the solvent free grinding technique. The structures of the compounds were established based on multi nuclear NMR (1H 813C) spectral data and mass spectrometry. These compounds were subjected to in- silico ADMETox evaluation, hERG analysis, and molecular docking studies to evaluate their potency as antibacterial, antifungal, anti-inflammatory, and antimycobacterial. Molecular physicochemical properties were analyzed using density functional theory (DFT), molecular electrostatic potential (MEP) studies and reduced density gradient analysis.