槲皮素、山萘酚与Cu^(2+)配位特性的计算化学解析  

Analysis of computational chemistry for the coordination character of Cu^(2+) and quercetin and kaempferol

作　　者：潘见[1] 王佳[1] 甘昌胜[1] 张晨光[1] 

机构地区：[1]合肥工业大学农产品生物化工教育部工程研究中心,安徽合肥230009

出　　处：《色谱》2008年第3期388-391,共4页Chinese Journal of Chromatography

基　　金：国家自然科学基金资助项目(No20136020)

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。A model based on computational chemistry was established to simulate the coordination character of Cu^2＋and flavone compounds. Grid program package in MVD2007 was used in calculating the simulation of the coordination effect between Cu^2＋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 Cu^2＋and kaempferol is stronger than that between Cu^2＋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.

关 键 词：计算化学 配位化合物 高效液相色谱 山萘酚 槲皮素 黄酮 

分 类 号：O658[理学—分析化学]