Spectroscopic, Hirshfeld Surface Analysis, and Molecular Docking Studies on Potent Anti‐Inflammatory and Analgesic Activity Methyl 3‐methyl‐2‐((pyridin‐2‐ylcarbonyl)amino)Benzoate

Abstract

AbstractThe spectral analysis of methyl 3‐methyl‐2‐((pyridin‐2‐ylcarbonyl)amino)benzoate (L1) is investigated using the FT‐IR, 1H and 13C NMR and UV‐Vis analysis using the DFT methods (B3LYP and PBEPBE) with the 6‐311+G(d,p) basis set. The Hirshfeld and fingerprint analyses were used to investigate the intermolecular interactions in the crystal structure. The vibrational wavenumbers were fulfilled in the form of potential energy distribution. The absorption wavelengths, excitation energies, and oscillator strengths for the UV‐Vis were performed by the TD‐DFT calculations in the gas phase and DMSO, chloroform solvents with the major contributions to the electronic transitions. The chemical shifts values of the NMR in CDCl3 solvent were computed using the gauge independent atomic orbital (GIAO) method and compared with the experimental data. The NLO properties such as mean polarizability, the anisotropy of the polarizability and the mean first‐order hyperpolarizability were computed by using the finite field method. The high β values (2.617×10−30 and 6.481×10−30 esu using the B3LYP and PBEPBE) indicate that a title compound is an attractive object for NLO properties. Reduced density gradient was also given to study the weak interaction, strong attraction, and strong repulsion interactions of the molecule. Molecular docking studies with different receptors (3IX3, 3UW8, and 1P93) have been performed to demonstrate that L1 has good anti‐inflammatory and analgesic activity.