Structure Activity Relationship, Topological Analysis and Molecular Docking Analysis of Pharmaceutical Molecule 2356 -Tetrafluoro-4-Pyridine Carbonitrile

Abstract

The theoretical vibrational spectral features of 2,3,5,6 Tetrafluoro-4-pyridinecarbonitrile were explored and compared with experimental results. The geometrical parameters, vibrational wavenumbers, bonding features and Energies were calculated at the B3LYP level with the basis set 6-311++G(d,p) levels. The calculated wavenumbers, vibrational energy distribution Analysis (VEDA), potential energy distributions (PEDs), and vibrational spectra were used to suggest reliable vibrational assignments. Molecular Electrostatic Potential investigations revealed the reactive zones around the molecule. The computed HOMO-LUMO energies were -8.369 and -3.380 eV, respectively, indicating charge transfer inside the molecule. The charge transfer of charge due to intra molecule interactions has been explained using naturalbond orbital analysis. The ELF and LOL calculations were provide a visual aid for interpreting the results of electronic structure. The molecular docking approach was used to find the optimal ligand–protein orientation using the ligand 2,3,5,6 Tetrafluoro-4 pyridinecarbonitrile, which was docked with five distinct proteins. The main aim of the present study is to evaluate the biological activity of the selected compound using theoretical calculations.