Vibrational spectral, density functional theory and molecular docking analysis on 4-nitrobenzohydrazide

To understand the structural behavior of C-nitro compound 4-nitrobenzohydrazide (4NBH), a detailed spectroscopic study has been taken up. Spectral analyses of 4NBH molecule have been experimentally investigated in solid phase by FT-IR, FT-Raman, UV-visible and NMR techniques. The molecular structure has been optimized by using the B3LYP/6-311++G (d,p) calculations. Normal co-ordinate analysis (NCA) has been carried out to perform comprehensive vibrational spectral assignments. Natural bond orbital analysis (NBO) explains the stability and different types of hydrogen bonds with in the molecule. UV-Vis spectrum helps to found the band gap energy of 4NBH molecule and the electronic properties are computed with TD-DFT method. The H-1 and C-13 NMR chemical shifts are recorded and analyzed. The interpreted HOMO and LUMO energies indicate the chemical stability of the molecule. The chemical reactivity sites have been revealed by fukui function and molecular electrostatic potential (MEP) analysis. Docking studies have been conducted to predict 4NBH anti-tubercular activity against four transaminase-Bio A type PDB's. In-vitro analyses have been performed with fungal and bacterial pathogens Aspergillus niger and E.Coli. (C) 2020 Elsevier B.V. All rights reserved.