Evaluating the Reactive Sites, Topological Analysis of the Flavone and Isoflavone Compound – A DFT Study

Abstract

The rapid increase of free radicals (solitary pairs of the electron) population in the human system leads to the production of oxidative stress OS, it is the foremost initiator in simulating the infinite number of diseases in the human system, such as Parkinson’s disease, Alzheimer’s disease AD, amyotrophic lateral sclerosis ALS, multiple sclerosis, depression and memory loss as well as it disturbs the cellular arrangements like lipids, proteins, lipoproteins and deoxyribonucleic acid DNA. The generation of free radical population is terminated by donating an electron to it, these electrons are donated from the secondary plant metabolites which contains excellent antioxidant and antiradical property in nature. The theoretical investigation is plays a major role in identifying the radical scavenging ability as well as the reactive sites of the system, where an electron density is higher or lower. This is achieved from density functional theory DFT, one of the most efficient platform in analysing the reactive sites as well as the chemical bonding of the system, with the better accuracy among all the computational calculations. The DFT calculation is performed using Meta hybrid exchange functional (M06-2X) is employed to identify the interactive sites of the secondary plant metabolites orobol OR (3’, 4’, 5, 7 – tetrahydroxyisoflavone) and luteolin LU (3’, 4’, 5, 7 – tetrahydroxyflavone). The interacting sites of OR and LU are observed via quantitative electrostatic potential in which the electrophilic and nucleophilic potentials are analyzed. Electron donating and accepting propensity of the chosen secondary metabolites are identified, and interpreted with the help of electron localization function ELF and local orbital.