分子模拟辅助设计合成葛根异黄酮分子印记整体柱  

Molecular modeling-assisted design and synthesis of pueraria isoflavonoi-imprinted monolithic column

作　　者：赵家伟[1] 张丽颖[1] 金阳[1] 都述虎[1] 

机构地区：[1]南京医科大学药学院,江苏南京211166

出　　处：《南京医科大学学报（自然科学版）》2013年第7期1012-1018,共7页Journal of Nanjing Medical University(Natural Sciences)

基　　金：教育部高等学校博士学科点专项科研基金(20113234110001)

摘　　要：目的:通过分子模拟辅助设计合成对葛根异黄酮具有特异性识别能力的分子印记整体柱,并从理论上探究其特异性分子识别机制。方法:以染料木素为模板,4-乙烯吡啶、丙烯酰胺和甲基丙烯酸为候选功能单体,采用密度泛函(DFT)精确预测和计算染料木素与不同功能单体间的氢键能,从而筛选出最佳功能单体及其与模板分子的比例。根据计算的结果,采用原位聚合法合成葛根异黄酮分子印记整体柱。结果:4-乙烯吡啶与染料木素之间的相互作用最强,为最佳功能单体,且4-乙烯吡啶与染料木素形成的复合物的最佳比例为2∶1;并在此条件下,成功制备出葛根异黄酮分子印记整体柱。结论:实验结果表明分子模拟辅助设计对葛根异黄酮分子印记整体柱的制备具有理论指导意义,并可推广应用到其他非共价印记体系。Objective：To design and synthesize the pueraria isoflavonoid-imprinted monolithic column by molecular modeling,and theoretically explore the mechanism of its specific molecular recognition.Methods：Genistein was selected as template,4vinylpyridine,acrylamide and methacrylate were selected as candidate monomers.Density functional theory（DFT） was adopted to accurately predict the hydrogen bonding energy between template and different functional monomers,respectively.And then the optimal functional monomer and the appropriate ratio of monomer to template were screened out.As a result,the pueraria isoflavonoid-imprinted monolithic column was prepared by in situ polymerization method.Results：4-vinylpyridine was the optimum functional monomer and ideal ratio of monomer to template was 2 ∶1.Meanwhile,pueraria isoflavonoid-imprinted monolithic column was successfully prepared.Conclusion：These results provide the theoretical reference for the design and synthesis of pueraria isoflavonoid-imprinted monolithic column,and can be applied to the other non-covalent imprinting system.

关 键 词：分子印记 分子模拟 葛根异黄酮 抗原决定簇 氢键能 

分 类 号：R966[医药卫生—药理学]