Chinese Journal of Chromatography

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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

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