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The Study of Antioxidant Mechanism of some Flavonoids without and in Presence of Cyclodextrins: Theoretical Point of View
, Ph.D. Dissertation Sharif University of Technology ; Tafazzoli, Mohsen (Supervisor) ; Ghiasi, Mina (Co-Supervisor)
Abstract
Antioxidants are compounds with anti-cancer, anti-bacterial, anti-viral, anti-aging and anti-allergic properties. In the present study, a quantum mechanical approach has been used to shed light on the presence effect of glycoside group on the antioxidant ability of chrysin as one of the most important consumable flavonoids and two glycoside derivatives, chrysin-6-C-fucopyranoside and chrysin-3-malonyl-6-C-fucopyranoside which has electron-withdrawing group (EWG) in its C3 of glycoside group. Density functional theory (DFT) using B3LYP and UB3LYP functional and split-valance 6-311++G ** basis set were used to optimize chrysin, its different derivatives, and their radicals. Analysis of...