摘要
采用量子化学长程校正方法,以环丙沙星(CIP)为印迹分子,三氟甲基丙烯酸(TFMAA)为功能单体,研究了CIP与TFMAA单体分子印迹聚合物(MIPs)自组装体系的构型、成键作用位点、反应的结合能、作用机理及其选择性.计算结果表明,CIP印迹分子与TFMAA单体通过氢键形成分子结构互补的有序排列复合物,当印迹分子与功能单体配比(印迹比例)为1∶6时,其复合物能量最低;通过模拟洗脱CIP后的复合物对恩诺沙星(ENR)、诺氟沙星(NOR)、氧氟沙星(OFL)再结合的结合能可以预测MIPs对CIP印迹分子的选择性,CIP与OFL共存时MIPs对CIP的选择性最好.采用不同印迹比例,测定聚合物对CIP的吸附量,结果表明,印迹比例为1∶6时,聚合物吸附量最大,且对OFL的选择因子最大,实验结果与计算结果一致.
Long range corrections are applied to simulations of the self-assembly system of the molecularly im- printed polymers（CIP-MIPs） formed by ciprofloxacin（CIP） and trifluoromethacrylic acid（TFMAA）. CIP was taken as the template molecule and TFMAA was taken as the monomer. The geometry optimization, the bon- ding situation, and the binding energies of CIP with TFMAA in different proportions were studied. The selecti- vity had also been discussed. The results indicate that CIP and TFMAA form ordered compounds via the hy- drogen bonding. The compounds were mutual remedy in the molecular structure. The polymer with the molar ratio of CIP-TFMAA（1：6） had the lowest binding energy. By simulating the rebinding energies between the ENR, NOR, OFL and CIP-MIPS after the elution of CIP, the selectivity of the CIP-MIPs to CIP imprinting molecules was predicted. The selectivity of CIP-MIPs to CIP is excellent with the presence of both CIP and OFL. In addition, the CIP-MIPs of different imprinting ratios of CIP and TFMAA were prepared to study the binding capacity of the polymers. The experimental results show that the CIP-MIPs synthesized by CIP and TFMAA with the molar ratio of 1 ： 6 have the best binding capacity, and the selective factor of the CIP-MIPs to OFL is the largest. The conclusion of experiment was consistent with the results of calculation.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
2013年第11期2566-2573,共8页
Chemical Journal of Chinese Universities
基金
吉林省自然科学基金(批准号:201215180)
吉林省科技发展计划项目(批准号:20130206099SF)
吉林省教育厅科学技术项目(批准号:201359)资助
关键词
环丙沙星
三氟甲基丙烯酸
分子印迹
计算模拟
吸附量
选择性
Ciprofloxacin
Trifluoromethacrylic acid
Molecular imprinting
Computer simulation
Bindingcapacity
Selectivity
作者简介
刘俊渤，女，教授，主要从事纳米材料的设计、合成与应用．E-mail：liujb@mail．ccut．edu．cn
