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题名: Characterization and density functional theory study of the antioxidant activity of quercetin and its sugar-containing analogues
作者: Cai, Weirong1;  Chen, Yong1;  Xie, Liangliang1;  Zhang, Hong1;  Hou, Chunyuan1, 2
关键词: Flavonoids ;  Antioxidant activity ;  DFT ;  BDE ;  IC50
刊名: EUROPEAN FOOD RESEARCH AND TECHNOLOGY
发表日期: 2014
DOI: 10.1007/s00217-013-2091-x
卷: 238, 期:1, 页:121-128
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Life Sciences & Biomedicine
类目[WOS]: Food Science & Technology
研究领域[WOS]: Food Science & Technology
英文摘要: Inhibition of free radicals using quercetin, hyperin and rutin is examined to determine their antioxidant effects and the structure-activity relationships of flavonoids. Two species of the free radicals are used, including hydroxyl radical (.OH) and superoxide anion radical (O-2(-)). Density functional theory calculations under the level of B3LYP/6-311G (d) have been utilized to explore the structure, molecular properties and antioxidant abilities of the three flavonoids. Bond dissociation enthalpy (BDE) and frontier molecular orbital energy gap are investigated. They are compared with the experiment results assayed by the spectrophotometric. All of the flavonoids show a high activity on inhibiting OH and O-2(-) radicals. Scavenging activity determined by half maximal inhibitory concentration (IC50) values of the three flavonoids decreases in the order: quercetin > hyperin > rutin. The calculations show that quercetin owns the lowest BDE values, which agree well with the experimental results of antioxidant activity determined by IC50 values.
关键词[WOS]: RADICAL-SCAVENGING ACTIVITY ;  ELECTRONIC-PROPERTIES ;  FLAVONOIDS ;  DFT ;  MECHANISMS
语种: 英语
WOS记录号: WOS:000330357700014
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/145632
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Anhui Polytech Univ, Coll Biol & Chem Engn, Wuhu 241000, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116023, Peoples R China

Recommended Citation:
Cai, Weirong,Chen, Yong,Xie, Liangliang,et al. Characterization and density functional theory study of the antioxidant activity of quercetin and its sugar-containing analogues[J]. EUROPEAN FOOD RESEARCH AND TECHNOLOGY,2014,238(1):121-128.
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