Normal Mode Analysis, Electronic Descriptors, NLO Properties 8 Molecular Docking of "Butein, 2',3,4,4'- Tetrahydroxychalcone: A DFT approach"

Abstract

Study of modern medicine is a flourishing field with activity revolving around the identification, characterization and assessment of therapeutic potential of phytochemicals in various disease conditions. Chalconoids, being prominently present in various medicinal herbs are being widely studied to unravel the molecular mechanisms associated with their effects. This paper describes the molecular structure of well known compound “(Butein, 2',3,4,4'- Tetrahydroxychalcone [C15H12O5]”, which has been optimized and its structural parameters have been calculated by DFT/B3LYP method using 6-311++G(d,p) basis set. The fundamental vibrational wavenumbers and their intensities were calculated and a good agreement between the observed FTIR spectrum and scaled calculated wavenumbers has been achieved. The electronic properties of the compound are explained using HOMO-LUMO and MEPS descriptors. The Non-Linear Optical parameters (NLO) are discussed using electrical parameters like electric dipole moment, molecular polarizability and hyperpolarizability measurements. We have done the molecular docking analysis also, in order to get a better perception into its observed physiological effects which are a prerequisite for determining its therapeutic potential. We hereby report a strong interaction of butein with the protein 1OG6, an enzyme of cytochrome P450 series designated CYP2C9 which is intricately involved in oxidative metabolic pathways. This provides a plausible mechanism for anti-oxidant properties of butein.