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.

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 &13C) 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. [ABSTRACT FROM AUTHOR]