A theoretical study on the antioxidant activity of Uralenol and Neouralenol scavenging two radicals |
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Authors: | Wang Aihua Lu Yang Du Xia Shi Peng Zhang Hui |
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Affiliation: | 1.College of Chemical and Environmental Engineering,Harbin University of Science and Technology,Harbin,People’s Republic of China;2.Heilongjiang Institute for Food and Drug Control,Harbin,People’s Republic of China;3.College of Materials and Chemical Engineering,Heilongjiang Institute of Technology,Harbin,People’s Republic of China |
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Abstract: | Uralenol and neouralenol are two typical licorice root extracts that presents multiple reactive hydroxyl groups, which are considered as good free radical scavengers. A theoretical study on the primary antioxidant activity of uralenol and neouralenol toward hydroxyl and hydroperoxyl radicals has been carried out using the density functional theory (DFT). A total of 10 reaction pathways of uralenol and neouralenol scavenging two radicals in gas phase and in water phase have been tracked. Neouralenol was found to be a better hydroxyl and hydroperoxyl scavenger than uralenol. In vivo, the more reactive sites in uralenol are U5 and U’1, respectively, for scavenging ·OH and ·OOH; and the more reactive sites in neouralenol are N4 and N’5 for scavenging ·OH and ·OOH, respectively. |
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