Quantum computational, spectroscopic investigations on 6-aminobenzimidazole by DFT/TD-DFT with different solvents and molecular docking studies

Quantum chemical density functional theory approach (DFT) and vibrational spectroscopy investigation were done on one of the benzimidazole derivatives called 6-Aminobenzimidazole (6ABM). The B3LYP method and 6-311++G (d,p) basis set were used to get the optimized structure, vibrational frequencies, and other various parameters. Atoms in molecules theory were employed to find the binding energies, ellipticity and isosurface projection by electron localization function. The various functional groups are identified using FT-IR, FT-Raman and NMR spectra and compared with the scaled value of simulated spectra. The donor and acceptor interactions are studied by NBO analysis. The reactive areas of the molecule are obtained by molecular electrostatic potential (MEP) and Fukui functions. By using the UV-Vis spectrum the maximum absorption wavelength was obtained and compared with TD-DFT/PCM method with different solvents. The biological studies like drug-likeness and molecular docking are carried out on the molecule. (C) 2019 Elsevier B.V. All rights reserved.