Formulation of Cocaine-Imprinted Polymers Utilizing Molecular Modelling and NMR Analysis
Formulation of Cocaine-Imprinted Polymers Utilizing Molecular Modelling and NMR Analysis
复制标题
利用分子建模和核磁共振分析配制可卡因印迹聚合物
DOI：
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发表时间：
2005
期刊：
影响因子：
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通讯作者：
A. McCluskey
中科院分区：
文献类型：
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作者：
C. Holdsworth;M. Bowyer;C. Lennard;A. McCluskey
分子印迹聚合物(MIP)具有独特的特点，使其成为一种廉价、可重复使用和强大的现场非法物质检测系统。优化MIP性能传统上是通过合成和评估过多的单独配方来实现的。用商用分子模拟软件(Spartan 02)制备了可卡因的非共价印迹聚合物，用来预测目标(T)与两种不同功能单体(FM)-甲基丙烯酸(MAA)和4-乙烯基吡啶(4VP)之间的能量有利的单体-模板相互作用。用于评估目标单体在溶液中行为的核磁共振研究与计算数据很好地吻合。制备并评价了三种目标与功能单体比例(1：2、1：6和1：14)的MIPS。目标重结合在1：2配方中被发现是最有利的，目标选择性结合为0.48ppm，对于10 mg测试聚合物获得的印迹因子(I)为2.8。
Molecular imprinted polymers (MIPs) have distinctive features that make them attractive as an inexpensive, reusable, and robust field-based detection system for illicit substances. Optimizing MIP performance is traditionally attained by the synthesis and evaluation of a plethora of individual formulations. A non-covalently imprinted polymer for cocaine has been prepared using a commercially available molecular modelling package (Spartan 02) to predict energetically favourable monomer–template interactions between the target (T) and two different functional monomers (FM)—methacrylic acid (MAA) and 4-vinylpyridine (4VP). NMR studies undertaken to assess target–monomer behaviour in solution were in good agreement with the computational data. MIPs involving three target-to-functional monomer ratios (1 : 2, 1 : 6, and 1 : 14) were prepared and evaluated. Target rebinding was found to be most favourable in the 1 : 2 formulation with a target-selective binding of 0.48 ppm and an imprinting factor (I) of 2.8 obtained for 10 mg of test polymer.