Theoretical insight on antioxidant potency of kanzakiflavone-2 and its derivatives

Abstract

Functional groups in flavonoids always act as deciding factors in making a particular flavonoid to be active. They possess the capability to enhance or diminish the structural activity of flavonoids. The idea about conjugated functional units and their role over structural activity alteration still seems to be less explored. In the present work, kanzakiflavone and its derivatives possessing the structural activity directors –OH, -OCH3, and –O-CH2-O- are analyzed using density functional theory with help of global hybrid meta GGA correlation functional (M06-2X) under the basis set 6-311++G(d,p). Energy surface analysis (frontier molecular orbitals and electrostatic potential) based on charge distribution shows that the studied flavonoids prefer to act as potential electron donors. Interestingly, the electron rich area (A-ring) is profound to be altered with B-ring in comparison with other flavones. All the studied flavonoids prefer to act as potential radical scavengers in aqueous phase which is witnessed via antioxidant mechanisms. Absorption, digestion, metabolism, and excretion (ADME) analysis was carried out to understand the nominal role of flavonoids to meet medicinal applications. Kanzakiflavone and its derivatives prefer to act as possible leads based on physiological, pharmacological, and lipophilic properties.