Quantum chemical calculations, spectroscopic investigation and molecular docking analysis of 4-chloro-N-methylpyridine-2-carboxamide

Abstract

The FT-Raman and FT-IR techniques are combined with density functional theory calculations using B3LYP/6-311++G(d,p) basis set to analyze the spectral features of 4-chloro-N-methylpyridine-2-carboxamide. The detailed interpretation of the vibrational spectral assignments has been carried out using the Potential Energy Distribution (PED) analysis. The donor-acceptor interactions were studied with the help of natural bond orbital (NBO) analysis. The HOMO–LUMO energy levels were constructed and EHOMO and ELUMO has been found as −7.1572 eV and −1.9595 eV respectively. Further, for the analysis of the non-linear optical (NLO) activity of the title compound, properties such as dipole moment, polarizability and first-order hyperpolarizability have been studied. The evaluation of the Fukui functions was also carried out to describe the activity of the sites in the title compound. To study the electrophilic and nucleophilic sites of the title compound, a molecular electrostatic potential map was generated. To investigate the potential applications of the title compound, molecular docking simulations were done for the target protein 6DAA which plays a vital role in Xenobiotic metabolism in the liver and intestine. In addition, the values of binding energy and inhibition constant were found from the docking analysis.