Analysis of Antioxidant Activity of Blueberry Anthocyanins Using Density Functional Theory

被引：0

作者：

Wang L. ^{[1
,2
]}

Li D. ^{[2
]}

Zhang L. ^{[2
]}

Chai Z. ^{[2
]}

He W. ^{[2
]}

Huang W. ^{[2
,3
]}

Bao Y. ^{[1
]}

Zhang Z. ^{[2
]}

机构：

[1] School of Forestry, Northeast of Forestry University, Harbin

[2] Institute of Agricultural Products Processing, Jiangsu Academy of Agricultural Sciences, Nanjing

[3] Key Laboratory of High Efficiency Horticultural Crop Genetic Improvement in Jiangsu Province, Nanjing

来源：

Shipin Kexue/Food Science | 2020年 / 41卷 / 17期

关键词：

Anthocyanin; Antioxidant; Blueberry; Density functional theory;

D O I：

10.7506/spkx1002-6630-20190826-279

中图分类号：

学科分类号：

摘要：

High performance liquid chromatography (HPLC) and high performance liquid chromatography-electrospray ionization-mass spectrometry (HPLC-ESI-MS) were used to analyze the anthocyanins in four different blueberry varieties. The antioxidant capacity of 13 anthocyanins was determined in vitro using the oxygen radical absorbance capacity (ORAC)assay, and the molecular structure parameters, active hydroxyl bond dissociation energy (BDE), ionization potential(IP) and semi-quinone free radical spin density distribution were calculated by using density functional theory (DFT) at the M062-x/6-311++G** level. Furthermore, the difference in the antioxidant activity of anthocyanins was evaluated among blueberry varieties. The results showed that the antioxidant capacity of anthocyanidin galactosides was higher than that of arabinoglycosides and glucosides originating from the same anthocyanindins. The antioxidant capacity of petunia-3-O-galactoside was found to be the strongest among the 13 anthocyanins, with BDE, IP and spin density of semi-quinone radical of only 251.21 kJ/mol, 484.51 kJ/mol, and 0.032 78, respectively. The theoretical calculation of antioxidant capacity was consistent with the results of antioxidant assay in vitro. In addition, the relationship between anthocyanin content in blueberry fruit and antioxidant capacity was analyzed. This study indicated that the DFT method provides a theoretical basis for studies on the antioxidant activity of blueberry anthocyanins. © 2020, China Food Publishing Company. All right reserved.

引用

页码：53 / 59

页数：6

共 21 条

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