Two novel imidazole derivatives – Combined experimental and computational study

Two novel imidazole derivatives, 2-chloro-4,5-dimethyl-1-phenyl-1H-imidazole (C 11 H 11 ClN 2 )(PHENYLI) and 2-chloro-4,5-dimethyl-1-(o-tolyl)-1H-imidazole (C 12 H 13 ClN 2 ) (TOLYLI), have been obtained by a procedure based on solvent-free synthesis pathway. Newly synthetized imidazole derivatives have been characterized experimentally by IR, FT-Raman and NMR techniques, while their reactive properties have been predicted on the basis of density functional theory (DFT) calculations and molecular dynamics (MD) simulations. The NLO behavior of the title compounds is greater than that of the standard NLO material urea. MEP analysis gives the most reactive sites in the molecules. TOLYLI compound reveals anti-bacterial activity against all four bacterial strain in both gram positive and gram negative bacteria and PHENYLI compound showed in gram positive and gram negative bacteria both with very good immense and has more sensitive. Interactions of these novel imidazole derivatives with selected protein have been computationally investigated by molecular docking procedure. The docking studies suggest that the compounds might exhibit inhibitory activity against APO-liver alcohol dehydrogenase inhibitor.