Spectroscopic and Molecular Docking Studies of a Novel Biologically Active Heterocyclic Compound 2-Chloro-6-Methoxypyridine-4-Carboxylic Acid by Quantum Computational Method

Abstract

The molecular structure, electronic and spectroscopic (FT-IR, FT-Raman, UV-Vis, 1H, and 13C NMR) behavior of the 2-chloro-6-methoxypyridine-4-carboxylic acid (CMPC) molecule was investigated. Quantum computational calculations for monomers and dimers of CMPC molecules were performed by the DFT method using the B3LYP/6-311++G (d,p) basis set. The title molecule displayed two types of dimers such as head to tail (HT) and head to head (HH). Fukui function and global softness of CMPC monomer and dimers were predicted through Mulliken population analysis. Natural Bonding Orbital analysis revealed the presence of intermolecular interaction between two monomer units. In non-linear optical property calculation, the monomer shows six times more than that of urea while the dimer displays thirty times greater than that of the urea molecule. Hence CMPC dimer shows better NLO activity than monomer. The MEP map identifies the reactive sites of the CMPC molecule. Lipinski’s rule of five and bioavailability score show that the CMPC molecule was a very good candidate for protein-ligand interaction and it may suitable for the new drug designing process. Finally, the molecular docking analysis shows an inhibition activity of CMPC molecule against antimicrobial activity and Mycobacterium tuberculosis.