Characterization and density functional theory study of the antioxidant activity of quercetin and its sugar-containing analogues

	Characterization and density functional theory study of the antioxidant activity of quercetin and its sugar-containing analogues
	Cai, Weirong 1; Chen, Yong 1; Xie, Liangliang 1; Zhang, Hong 1; Hou, Chunyuan 1,2
刊名	european food research and technology
	2014
卷号	238 期号:1 页码:121-128
关键词	Flavonoids Antioxidant activity DFT BDE IC50
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.
WOS标题词	science & technology ; life sciences & biomedicine
类目[WOS]	food science & technology
研究领域[WOS]	food science & technology
关键词[WOS]	radical-scavenging activity ; electronic-properties ; flavonoids ; dft ; mechanisms
收录类别	SCI
语种	英语
WOS记录号	WOS:000330357700014
公开日期	2016-05-09
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/145632]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
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
推荐引用方式 GB/T 7714	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.
APA	Cai, Weirong,Chen, Yong,Xie, Liangliang,Zhang, Hong,&Hou, Chunyuan.(2014).Characterization and density functional theory study of the antioxidant activity of quercetin and its sugar-containing analogues.european food research and technology,238(1),121-128.
MLA	Cai, Weirong,et al."Characterization and density functional theory study of the antioxidant activity of quercetin and its sugar-containing analogues".european food research and technology 238.1(2014):121-128.