Study on the Interaction of EGCG with Zn(II) Based on Experiments and Density Functional Theory
Study on the Interaction of EGCG with Zn(II) Based on Experiments and Density Functional Theory
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DOI：
10.3866/pku.whxb20111005
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发表时间：
2011-10-01
影响因子：
10.9
通讯作者：
Zhou Ping
中科院分区：
文献类型：
--
作者：
Jiang Teng;Ma Wan-Fu;Zhou Ping
采用紫外可见光谱（UV-Vis）和液态1h核磁共振（NMR）研究了茶多酚衍生物(-)-表没食子儿茶素-3-没食子酸酯（EGCG）与Zn（II）的相互作用。此外，计算了基于密度泛函理论（DFT）的UV和化学位移，以深入了解其复杂的结构和性质。EGCG的主要构象是e键（赤道键）上的芳香b环和a键（轴向键）上的芳香d环，它们与c环相连。此外，Zn（II）离子可以与d环上的酚羟基配位，以1:1的摩尔比形成稳定的四面体Zn(II)-EGCG配合物。
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 1 H 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.