Vibrational and electronic absorption spectroscopic profiling, natural hybrid orbital, charge transfer, electron localization function and molecular docking analysis on 3-amino-3-(2-nitrophenyl) propionic acid

Abstract

The organic amine 3-Amino-3-(2-nitrophenyl) propionic acid (3-ANPPA) was characterized by spectroscopic profiling employing FT-IR, FT-Raman and UV–Visible spectra both experimentally and theoretically. In addition, the bonding and anti-bonding nature, nonlinear optical, electronic and thermodynamic nature of the molecule was analyzed by using density functional theory (DFT) B3LYP method with the 6–311++G (d,p) basis set. The electronic absorption spectrum of organic molecules that shows alteration due to the solvation processes was evaluated by TD-DFT in the gas and solvent phase in addition to the recorded UV–Visible spectrum. The low toxicity levels of 3-ANPPA calculated in terms of the softness value and the electrophilicity index calculated that acts as a biological descriptor led to molecular docking investigations. The hydrogen bond lengths and binding energy of the title molecule with different proteins were identified. A minimum binding energy of −5.42 kcal/mol is seen in the interaction of protein 5T30 with the bonded residues LYS′1, GLU′43 and MET′0.