Tappura Kirsi, Vikholm-Lundin Inger, Albers Willem M
VTT Technical Research Centre of Finland, P.O.Box 1300, FIN-33101 Tampere, Finland.
Biosens Bioelectron. 2007 Jan 15;22(6):912-9. doi: 10.1016/j.bios.2006.03.014. Epub 2006 Apr 25.
Lipoate derivatives were used for the formation of imprinted self-assembled molecular thin films for the recognition of morphine. A large collection of lipoate derivatives was screened by molecular dynamics simulations in various solvents. A set of ligands showing favourable interactions with morphine in aqueous environment was selected for synthesis. Morphine-imprinted layers were then produced on gold substrates in mixed monolayers with morphine added as the template. The binding of ligands and morphine to gold, as well as the association/dissociation of morphine to the formed layers were studied with Surface Plasmon Resonance. Imprinted factors were highly variable and were dependent on ligand/morphine mixing ratio, lipoate derivative and monolayer preparation method. The imprinted factors were as high as 100 and 600 for one of the ligands. The results show that the simulations are able to provide correct information of the relative strengths of the molecular interactions between the ligand and morphine molecules in different solutions. The liquid phase simulations are, however, not able to predict the imprinted factors (i.e. distinguish between specific and non-specific binding), because the specificity is not formed before self-assembly on the surface.
硫辛酸衍生物被用于制备用于识别吗啡的印迹自组装分子薄膜。通过在各种溶剂中的分子动力学模拟筛选了大量硫辛酸衍生物。选择了一组在水环境中与吗啡显示出有利相互作用的配体进行合成。然后在金基底上以混合单层形式制备吗啡印迹层，其中添加吗啡作为模板。利用表面等离子体共振研究了配体和吗啡与金的结合，以及吗啡与形成的层的缔合/解离。印迹因子变化很大，并且取决于配体/吗啡混合比例、硫辛酸衍生物和单层制备方法。其中一种配体的印迹因子高达100和600。结果表明，模拟能够提供不同溶液中配体与吗啡分子之间分子相互作用相对强度的正确信息。然而，液相模拟无法预测印迹因子（即区分特异性和非特异性结合），因为特异性在表面自组装之前并未形成。
