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

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: 16 August 2011
Fund Project: 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)

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.
- Density functional theory,
- Complex,
- (-)-Epigallocatechin-3-gallate,
- Zn(II)
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