Spectroscopic, quantum mechanical and molecular docking studies of a new benzoxazole compound with an oxidoreductase enzyme and DNA

Abstract

The spectroscopic, theoretical molecular structure, full vibrational band assignments, MEP, NBO, frontier molecular orbitals, and NLO effects, and molecular docking studies of 5-ethylsulphonyl-2-(p-ethylphenyl)-benzoxazole, C17H17SO3N, (L) have been presented in this work. The quantum mechanical calculations have been performed by using the Hartree-Fock (HF)/6-311++G(d,p) and density functional theory (DFT) with the B3LYP/6-311++G(d,p) levels. Calculated vibrational frequencies have been compared with the experimental FT-IR spectra. The natural bond orbital (NBO) analysis has been performed to determine the hyper conjugative interactions. Frontier molecular orbitals have been defined to predict the chemical parameters of the L. The first order hyperpolarizability of L was calculated to find its role in nonlinear optics. Molecular docking of L with the oxidoreductase enzyme nicotinamide adenine dinucleotide phosphate (NADPH) exhibited the good binding affinity with energy of −8.8 kcal/mol. The molecular docking was also done to identify the interaction of L with the DNA.