Investigation of Structures, FTIR, FT-Raman, In Vivo Anti-Inflammatory, Molecular Docking and Molecular Characteristics of 2-Amino-3-Pyridine Carboxaldehyde and Its Copper(II) Complex Using Experimental and Theoretical Approach

Abstract

In this work, the FT-Raman and FTIR spectra of synthesized molecules, 2-amino-3-pyridine carboxaldehyde (APC) and Cu(II) complex of 2-amino-3-pyridine carboxaldehyde (Cu(II)APC) were characterized by using density functional theory (DFT). The optimized structural parameters such as harmonic vibrational frequencies, general valence force field, infrared and Raman intensities, frontier molecular orbital parameters, NLO properties, NBO and MESP were calculated using B3LYP functional with 6-311++G(d,p) basis set. Employing MOLVIB 7.0 program, the scaling process was engaged to reach a good agreement between experimental and computed frequencies. The rms error between the scaled calculated and experimental frequencies was found at 9.1 and 10.3 cm– 1 . Unambiguous vibrational assignments were reported by using potential energy distribution (PED) and eigenvectors. APC and Cu(II)APC were evaluated for their anti-inflammatory activity using the carrageenan-induced paw oedema method. Cu(II)APC complex exhibited significant activity compared to standard drug. Molecular docking results support the anti-inflammatory activity of the title compounds against the target protein cyclooxygenase-2 (COX-2) possess the good binding energy values of –4.50 and –7.67 kcal/mol, respectively.