基于实验和密度泛函理论研究EGCG与Zn(II)的相互作用

引用本文: 江腾, 马万福, 谢楠, 周平. 基于实验和密度泛函理论研究EGCG与Zn(II)的相互作用[J]. 物理化学学报, 2011, 27(10): 2291-2296. doi: 10.3866/PKU.WHXB20111005 shu

Citation: JIANG Teng, MA Wan-Fu, XIE Nan, ZHOU Ping. Study on the Interaction of EGCG with Zn(II) Based on Experiments and Density Functional Theory[J]. Acta Physico-Chimica Sinica, 2011, 27(10): 2291-2296. doi: 10.3866/PKU.WHXB20111005 shu

基于实验和密度泛函理论研究EGCG与Zn(II)的相互作用

基金项目:
国家自然科学基金(10475017, 20673022, 21074025) (10475017, 20673022, 21074025)

复旦大学本科生学术研究计划(08007)资助项目 (08007)

摘要: 用紫外-可见(UV-Vis)吸收光谱和¹H核磁共振(NMR)谱研究了茶多酚类衍生物表没食子儿茶素没食子酸酯(EGCG)与Zn(II)离子的相互作用, 并用密度泛函理论(DFT)计算了EGCG与Zn(II)离子络合前后的空间结构及其紫外和核磁共振谱. 实验与理论研究结果表明: EGCG主要构象是其芳香B环以e 键(平伏键)及芳香D环以a 键(直立键)形式共同与C环链接. EGCG通过其芳香D环上酚羟基与Zn(II)离子相互作用, 生成稳定的Zn(II)与EGCG摩尔比为1:1的Zn(II)-EGCG四面体络合物.

关键词:

English

Study on the Interaction of EGCG with Zn(II) Based on Experiments and Density Functional Theory

1.
Key Laboratory of Molecular Engineering of Polymers, Ministry of Education, Department of Macromolecular Science, Fudan University, Shanghai 200433, P. R. China
Received Date: 30 May 2011
Available Online: 27 September 2011
Fund Project:
国家自然科学基金(10475017, 20673022, 21074025)

复旦大学本科生学术研究计划(08007)资助项目

Abstract: The interaction between the tea polyphenols derivative (-)-epigallocatechin-3-gallate (EGCG) and Zn(II) was investigated by ultraviolet visible (UV-Vis) spectroscopy and liquid-state ¹H nuclear magnetic resonance (NMR). In addition, density functional theory (DFT)-based UV and chemical shifts were calculated to view insight into the complex structure and property. The main conformer of EGCG is an aromatic B-ring in an e-bond (equatorial bond) and an aromatic D-ring in an a-bond (axial bond) and these are linked to the C-ring. In addition, the Zn(II) ion can coordinate with the phenolic hydroxyl groups in the D-ring and form a steady tetrahedral Zn(II)-EGCG complex in a 1:1 molar ratio.

Key words:

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1.
沈阳化工大学材料科学与工程学院沈阳 110142

基于实验和密度泛函理论研究EGCG与Zn(II)的相互作用

English

Study on the Interaction of EGCG with Zn(II) Based on Experiments and Density Functional Theory

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通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

基于实验和密度泛函理论研究EGCG与Zn(II)的相互作用

English

Study on the Interaction of EGCG with Zn(II) Based on Experiments and Density Functional Theory

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

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CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

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CCS Chemistry：金黄色葡萄球菌醛基脱氢酶是如何识别特异性底物的？

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