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A theoretical study on the antioxidant activity of Uralenol and Neouralenol scavenging two radicals

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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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Acknowledgements

We thank the grid computing server provided by the Chinese Academy of Sciences. This work is supported by the National Basic Research Program of China (2012CB723308), the National Natural Science Foundation of China (51337002 and 50977019), the Doctoral Foundation by the Ministry of Education of China (20112303110005), and the Science Foundation for Distinguished Young Scholar of Heilongjiang Province (JC201206).

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Authors and Affiliations

  1. College of Chemical and Environmental Engineering, Harbin University of Science and Technology, Harbin, 150080, People’s Republic of China

    Wang Aihua, Du Xia, Shi Peng & Zhang Hui

  2. Heilongjiang Institute for Food and Drug Control, Harbin, 150088, People’s Republic of China

    Wang Aihua

  3. College of Materials and Chemical Engineering, Heilongjiang Institute of Technology, Harbin, 150050, People’s Republic of China

    Lu Yang

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  1. Wang Aihua
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  2. Lu Yang
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  3. Du Xia
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  4. Shi Peng
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  5. Zhang Hui
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Correspondence to Zhang Hui.

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Wang, A., Lu, Y., Du, X. et al. A theoretical study on the antioxidant activity of Uralenol and Neouralenol scavenging two radicals. Struct Chem 29, 1067–1075 (2018). https://doi.org/10.1007/s11224-018-1090-8

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  • DOI: https://doi.org/10.1007/s11224-018-1090-8

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