Quantum Computational and Molecular docking studies of 2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid based on density functional theory

Abstract

In this study, FT-Raman and FTIR spectroscopy have been applied to the vibrational characterization of diclofenac (DCF). The vibrational analysis was aided by DFT calculation based on B3LYP/6-31G(d,p) basis set. The optimized geometries, IR and Raman intensities and harmonic vibrational frequencies were computed. The complete vibrational assignments were performed based on potential energy distribution (PED). The correlation between entropy, enthalpy and Heat capacity at different temperatures has been studied. In addition, the first-order hyperpolarisability, NBO, HOMO and LUMO energies, Fukui function and molecular electrostatic potential were computed. Molecular docking studies suggest that the title compound exhibit anti-inflammatory activity.