中文摘要：本研究运用分子对接法和计算机模拟溶剂化模型，同时筛选磁性分子印迹聚合物设计中的模拟模板和双功能单体。研究发现，槲皮黄酮适合用作模拟模板，而双功能单体对目标分子玉米赤霉烯酮显示出很好的选择性及亲和性，可用于实际样品的提取及纯化。该新研究为利用模拟模板和双功能单体对磁性分子印迹聚合物的合理设计、制备和吸附性能提供了完整而有价值的信息。
外文摘要：In this study, a molecular docking method and solvation model in computer simulation were applied to simultaneously screen a dummy template and a bifunctional monomer in the rational design of a magnetic molecularly imprinted polymer. According to the results of computer simulation, quercetin as a dummy template and methacrylic acid and 4-vinylpyridine as bifunctional monomers could form hydrogen bonds and p-p interaction in a pre-assembly system, which contributes to the formation of highly selective molecular recognition sites and reduces the influence of the solvent on the system. Magnetic molecularly imprinted polymers of a bifunctional monomer as well as those of a monofunctional monomer were prepared and systematically evaluated via scanning electron microscopy, infrared spectroscopy, and vibrating sample magnetometry as well as adsorption kinetics, adsorption isotherms, and adsorption selectivity experiments. All the results strongly indicated that quercetin was suitable to be used as a dummy template, and the bifunctional monomer polymer showed good selectivity and affinity to the target molecule zearalenone, which can be applied in the extraction and purification of real samples. This novel study provides complete and valuable information on the rational design, preparation, and adsorption properties of a magnetic molecularly imprinted polymer using a dummy template and bi-functional monomers.
作者：Li, GY；Zhang, K；Fizir, M；Niu, MC；Sun, C；Xi, SL；Hui, XH；Shi, JR；He, H；AF Li, Geyuan；Zhang, Kai；Fizir, Meriem；Niu, Muchuan；Sun, Cheng；Xi, Shuangling
作者单位：China Pharmaceut Univ
期刊名称：NEW JOURNAL OF CHEMISTRY
期刊影响因子：3.277
出版年份：2017
出版刊次：15
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