色谱

色谱

• 研究论文 • 上一篇    下一篇

槲皮素、山萘酚与Cu2+配位特性的计算化学解析

潘见,王佳,甘昌胜,张晨光

  

  1. Hefei University of Technology, Engineering Research Center of Bio-Process of Ministry of Education, Hefei 230009,
    China
  • 收稿日期:2007-08-31 修回日期:2007-10-31 出版日期:2008-05-30 发布日期:1984-03-25
  • 通讯作者: 王佳

Analysis of computational chemistry for the coordinationcharacter of Cu2+ and quercetin and kaempferol

PAN Jian, WANG Jia, GAN Changsheng, ZHANG Chenguang   

  1. Hefei University of Technology, Engineering Research Center of Bio-Process of Ministry of Education, Hefei 230009,
    China
  • Received:2007-08-31 Revised:2007-10-31 Online:2008-05-30 Published:1984-03-25
  • Contact: WANG Jia

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摘要：

在分离介质中添加配位剂可提高分离效率。利用MVD2007软件中的Grid计算程序包,应用分子力场的计算模型模拟了Cu2+与处于
最低能量构象的山萘酚、槲皮素等黄酮类化合物的配位相互作用,得到了Cu2+与山萘酚、槲皮素等分子间的作用力场势能曲面和相对
结合能。通过对山萘酚、槲皮素与Cu2+相对结合能的比较,并与高效液相色谱实验结果进行对照分析,得到的研究结果为Cu2+与山萘酚
的配位结合要优于其与槲皮素的配位结合。模拟计算与实验结果具有很好的相关性。

关键词: 高效液相色谱, 槲皮素, 黄酮 , 计算化学, 配位化合物, 山萘酚

Abstract:

A model based on computational chemistry was established to simulate the coordination character of Cu2+and
flavone compounds. Grid program package in MVD2007 was used in calculating the simulation of the coordination effect
between Cu2+and two flavone compounds, kaempferol and quercetin, both of which have the lowest-energy conformation.
Then the potential energy surface of interactional force field and relative binding energy were obtained. By
comparing the relative binding energy of the two different compounds and analyzing the result of high performance
liquid chromatographic (HPLC) method, it is indicated that the link between Cu2+and kaempferol is stronger than that
between Cu2+and quercetin. A good correlation between the values of relative binding energies and the HPLC result
suggests that the calculation method is reliable, and hence provides a theoretical basis for the separation in the
area of coordination chemistry.

Key words:
kaempferol, coordination compound, flavone , high performance liquid chromatography (HPLC), quercetin, computational chemistry