Spectroscopic and computational approach to study the interacting mechanism of drug-adenine complex

Abstract

Abstract The biomolecular complex, Adenine and Rheumatoid Arthritis drug are characterized using vibrational spectroscopy and density functional theory. The spectral characterization of the biomolecule is undertaken by using Fourier transform infrared spectroscopy, Raman and surface-enhanced Raman spectroscopy techniques. The optimization and theoretical calculation of the molecules are performed using the density functional theory method. The frontier molecular orbital, molecular electrostatic potential, natural bond orbital parameters, thermodynamic properties, and first-order hyperpolarizability of the adenine monomer, hydroxychloroquine monomer, and their interacting state are calculated by Becke–Lee–Yang–Parr method with a basis set of 6-311G + (d, p). The Quantum Theory Atoms in Molecules study is performed for investigating the topological parameters, such as the density of electrons, the Laplacian of electron density, and the energy density. The vibrational assignment of the individual and interacting molecules is accomplished through the Vibrational Energy Distribution Analysis program. The theoretical and experimental values show good agreement with one another. The drug-likeliness behavior of the biomolecular complex is also studied. The molecular docking studies of the molecules are carried out against human synovial fluid sPLA2 to determine the best binding sites.