Spectral profiling, structural, molecular docking and ELF elucidation of bioactive molecule Benzoguanamine

Optimized geometry and vibrational wave numbers of the normal modes of Benzoguanamine (BG) have been investigated using Gaussian'09 at B1B95/6-31 G (d) level. Present work elucidates structural and spectral analysis of the title compound. Redistribution of electron density (ED) in various bonding and antibonding orbitals along with E(2) energies have been calculated by natural bond orbital (NBO) analysis to give clear evidence of stabilization originating from the hyper conjugation of various intra-molecular interactions. HOMO-LUMO analysis has been performed to analyze charge transfer interactions within the molecule. The chemical implication of the molecule was explained using ELF, LOL with contour maps. Molecular docking was performed with various target proteins inorder to confirm the biological activity of compound and drug likeness influences were designed to realize the biological assets of BG. (c) 2021 Elsevier B.V. All rights reserved.