[Analysis of computational chemistry for the coordination character of Cu2+ and quercetin and kaempferol].
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.
Pan
Jian
J
Hefei University of Technology, Engineering Research Center of Bio-Process of Ministry of Education, Hefei 230009, China.
Wang
Jia
J
Gan
Changsheng
C
Zhang
Chenguang
C
D002851:Chromatography, High Pressure Liquid; D003300:Copper / Q000737:chemistry*; D044949:Kaempferols / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D011794:Quercetin / Q000737:chemistry*; D013816:Thermodynamics
D044949:Kaempferols; C006552:kaempferol; D003300:Copper; D011794:Quercetin