| 高博,管萍,杨宏伟,宋文琦,张煜星.化学通报,2019,82(3):251-257. |
| 分子模拟辅助设计L-苯丙氨酸分子印迹聚合物及性能研究 |
| Computer molecular simulation aided design of L-phenylalanine-imprintedpolymers and studies on its performance |
| 投稿时间：2018-08-26 修订日期：2018-09-21 |
| DOI： |
| 中文关键词: 分子模拟 辅助设计 分子印迹聚合物 L-苯丙氨酸 |
| 英文关键词:molecular simulation aided design molecularly imprinted polymer L-Phenylalanine |
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| 中文摘要: |
| 对L-苯丙氨酸(L-Phe)为模板分子、分别以氯化1-羧甲基-3-乙烯基咪唑离子液体([VIM]Cl)、甲基丙烯酸(MAA)和4-乙烯基吡啶(4-VP)为功能单体,乙二醇二甲基丙烯酸酯(EGDMA)为交联剂的分子印迹组装体系进行分子模拟分析、荧光光谱分析,预测较优功能单体,辅助设计了L-苯丙氨酸分子印迹聚合物(L-MIPs)；其次,通过实验系统研究了功能单体种类对L-MIPs的吸附性能和印迹因子的影响,并比较了分别以[VIM]Cl、MAA和4-VP为功能单体制备的L-苯丙氨酸印迹聚合物的吸附行为,运用多种表征方法对L-MIPs形貌、表面元素组成、热稳定性进行了研究。结果表明以[VIM]Cl为最优功能单体,且制备的聚合物在300 °C内具有较好的热稳定性,在浓度为1.0 mg.mL-1,饱和吸附量可达33 mg.g-1,印迹因子可达3.86。相对于结构类似物D-Phe、L-His或L-Trp,识别因子β分别达到1.24,1.41和1.30。因此,采用计算机模拟的方法对于分子印迹体系的中功能单体的筛选及分子印迹聚合物性能的预测有重要的意义。 |
| 英文摘要: |
| In this paper, we used L-Phenylalanine(L-Phe) as template molecule, 1-vinyl-3-carboxym- ethylimidazolium chloride ([VIM]Cl), methacrylic acid(MAA) or 4-vinyl pyridine(4-VP) as functional monomer, ethylene glycol dimethacrylate(EGDMA)as cross-linking agent via Gaussian 09 calculation software and fluorescence spectroscopy to predict a proper functional monomer, aiming to prepare L-phenylalanine-imprinted polymers(L-MIPs). Secondly, the effects of functional monomers on the adsorption performance and imprinting factor of L-MIPs were studied systematically through the experimental system, and the adsorption behaviors of L-MIPs prepared with [VIM]Cl, MAA and 4-VP as functional monomers were compared finally. In addition, the morphology, surface element composition and thermal stability of L-MIPs were studied by multiple characterization methods. When using [VIM]Cl as monomer, the obtained L-MIPs exhibited the best imprinting effect and had good thermal stability within 300 °C. The maximum Imprinting factor (α) of the obtained L-MIPs could reach 3.86 and the maximum adsorption capacity of L-MIPs for L-Phe was 33.08 mg g?1. Relative to the structural analogues of D-Phe, L-His and L-Trp, the recognition factor (β) were 1.24, 1.41 and 1.30 respectively. Therefore, it has important significance for selecting proper functional monomer in molecular imprinting system and predicting the performance of molecularly imprinted polymer through computer simulation. |
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