Molecular structure determination, spectroscopic, quantum computational studies and molecular docking of...

A Schiff base compound 4-(E)-[2-(benzylamino)phenylimino)methyl-2]ethoxy phenol (4BPM2EP) was synthesized and spectroscopic characterization was performed using experimental methods such as FT-IR, FT-Raman and UV-Vis spectroscopy. Density functional theory (DFT/B3LYP/6-311++G(d,p)) computation was used to investigate the optimized molecular geometry, harmonic vibrational wavenumber, NMR chemical shifts, natural bond orbital (NBO) analysis, non-linear optical (NLO) properties, molecular electrostatic potential (MEP) map and Mulliken atomic charges of 4BPM2EP molecule. TD-DFT calculations have been carried out on the optimized geometry at gaseous phase, DMSO and ethanol to further understand the electronic transitions and solvents effect on the UV-Vis spectra of the compound. The assignments of vibrational modes were performed on the basis of total energy distribution (TED) using VEDA 4 program and were compared with experimental data. Molecular docking study was performed using Glide program to establish the information about the interactions between the topoisomerase DNA gyrase enzymes and the novel compound in order to explore the biological behaviour of the examined compound. The compound screened against four pathogens two gram positive, two gram negative and two fungal strains had shown good anti-bacterial and antifungal behaviour. Furthermore the compound was subjected to in-silico ADMET studies.Communicated by Ramaswamy H. Sarma.