Experimental spectroscopic and quantum computational analysis of pyridine-2,6-dicarboxalic acid with molecular docking studies

Abstract

Pyridine-2,6-dicarboxylic acid (2,6-DPA), investigated experimental-spectroscopically and quantum chemically. The computational investigation was done using DFT (Density functional theory) approach. We have examined the titled molecule with experimental spectroscopy like FT-IR and U.V visible. Vibrational spectroscopy investigation has also been included in the present work. In order to get the optimized structure which was base on all the other calculations (vibrational frequency, NBO, NLO, etc), the B3LYP method with a 6-311++G(d,p) basis set was used. Atom in molecule theory (AIM) was investigated for the determination of binding energy, ellipticity, and isosurface projection by electron localization function of the titled molecule. The IR, Raman, and NMR spectra have also been calculated computationally and compared with the experimental spectra which showed a good match. Further, to determine the interaction between donor and acceptor orbitals NBO analysis was done. For the identification of the reactive areas of the molecule Molecular electrostatic potential (MEP) and Fukui Function were studied along with Hirshfled analysis. Thermodynamic properties like G, H, and S were determined with the variation of temperature. A good exchange of charges happening inside the molecule was proved by HOMO-LUMO energy results. The calculated UV-visible spectrum by TD-DFT/PCM method was also compared with the experimental spectra. To check the probability of the bioactive nature of the molecule theoretically, a parameter named electrophilicity index was calculated which showed the great possibility to be bioactive. Molecular docking and drug-likeness which were a part of biological examinations were also done on the titled molecule.