Acta Phys. -Chim. Sin. ›› 2011, Vol. 27 ›› Issue (10): 2291-2296.doi: 10.3866/PKU.WHXB20111005

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

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

JIANG Teng, MA Wan-Fu, XIE Nan, ZHOU Ping   

  1. Key Laboratory of Molecular Engineering of Polymers, Ministry of Education, Department of Macromolecular Science, Fudan University, Shanghai 200433, P. R. China
  • Received:2011-05-30 Revised:2011-07-04 Published:2011-09-27
  • Contact: ZHOU Ping E-mail:pingzhou@fudan.edu.cn
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (10475017, 20673022, 21074025) and Fudan's Undergraduate Research Opportunities Program, China (08007).

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

MSC2000: 

  • O641