Synthesis, Spectroscopic, Molecular Docking and inhibitory activity of 6-Bromo-2-(4-chlorophenyl)-1H-benzimidazole- a DFT approach

6-Bromo-2-(4-chlorophenyl)-1H-benzimidazole a novel compound was synthesized to treat antimicrobial infections and characterized by FT-IR, FT-Raman, 1H-NMR, UV-Vis. The stable conformer and structural optimization were carried out using the DFT-B3LYP (6-311 ++ G (d, p)) method in Gaussian 16 W. FTIR and FT-Raman experimental and theoretical wavenumbers with the complete vibrational assignment were reported. NMR of( 1 )H -(13) C and UV-Vis is calculated at different solvents using the IEF-PCM method. The conductivity, reactivity and stability of the title compound are determined by HOMO-LUMO values. The antibacterial activity was tested against S. aureus and A. niger indicates a significant zone of inhibition than the reference drug ciprofloxacin at the concentration of 25 mu g/ml, protein and ligand interaction site in docking was determined by MEP. Finally, the molecular docking between the title and the reference compound ligand with the A. niger / 3EQA were studied and compared the binding energy of the compound at the active sites.(c) 2022 Elsevier B.V. All rights reserved.

Automated summary

In this study, a novel compound was synthesized and characterized. The chemical properties, antibacterial activity, and molecular docking of the compound were analyzed using experimental and theoretical methods.