Spectroscopic, Quantum chemical and Molecular docking Studies on Methyl 6-aminopyridine-3-carboxylate: A potent bioactive agent for the treatment of sarcoidosis

Abstract

In the present study, the structural and spectroscopic investigations of Methyl 6-Aminopyridine-3-carboxylate (MAPC) molecule were performed using density functional theory (DFT) quantum chemical calculations. Molecular docking analysis was used to find out the inhibitory nature of the title molecule. The most stable molecular structure was predicted using conformational analysis at DFT/B3LYP level of cc-pVTZ basis set. The optimization was carried out using DFT/B3LYP method with cc-pVTZ basis to find out the most stable molecular structure of the molecule. The optimized molecular structure was used to determine the vibrational frequencies, which were assigned and compared with the experimentally observed vibrational frequencies. The Gauge-Invariant-atomic orbital (GIAO) method was used to calculate the 13C NMR isotropic chemical shift values of the molecule in DMSO solution and compared with experimental data. The ultraviolet-visible spectra of the molecule were used to find out the electronic properties of the molecule and are confirmed experimentally. The HOMO-LUMO energies, energy gap, chemical potential (μ) electronegativity (χ), hardness (η) and softness (S) values were calculated which results in the stability and molecular reactivity of the molecule. The second order perturbation energy E(2) values of the molecule were calculated using natural bond orbital analysis, which indicates the bioactivity of the molecule. Mullikan atomic charge distribution was calculated. Molecular Electrostatic potential (MEP) surface was computed and visualized by GaussView 05. The obtained lower binding energy and intermolecular energy values of MAPC ligand docked with HLA-DRB1 protein compared to the other selected proteins confirms that the title molecule can be useful for treatment of sarcoidosis disease. Hence, the present study paves the way for the development of novel drugs associated with sarcoidosis disease.