Vibrational spectroscopic (FT-IR, FT-Raman), anti-inflammatory, docking and molecular characteristic studies of Ni(II) complex of 2-aminonicotinaldehyde using theoretical and experimental methods

Abstract

Fourier transform infrared (FT-IR) and Raman (FT-Raman) spectra of the nickel(II) complex of 2-aminonicotinaldehyde (Ni(II)CANA) have been recorded and analyzed. The experimental work has been complemented by density functional theory (DFT) computations.The most optimized structure of the titled compound and their minimum energies were analyzed by using B3LYP functional with 6-31G(d,p) basis set. The calculated wave numbers from density functional theory method was scaled down to coincide with the experimentally recorded values and results were reported. The RMS error between the scaled calculated and observed fundamentals is 5.42 cm−1. All the vibrational modes of the compound under studied were ascribed and the structural properties predicted and analyzed. The first hyperpolarizability (β), polarizability (α) and dipole moment (μ) of the compound was computed and the results were reported. The thermo dynamical parameters and HOMO-LUMO energy gap were calculated. To obtain the electronic transitions from UV–Visible spectra have been calculated using the TD-DFT method. NBO analysis was executed to know the transfer of electrons within the molecule, MESP analysis also performed for (Ni(II)CANA). The in vivo anti-inflammatory activity was done by using the carrageenan-induced rat paw edema method in Albino rats (Wister strain). The results revealed that it possesses a significant anti-inflammatory activity. The docking studies were carried out to identify the potential COX-2 inhibitor. In order to understand the binding mode of the titled compound to the cell line, molecular docking studies were also carried out and it was found to have a binding energy of −8.67 kcal/mol.