氯霉素与4-乙烯基吡啶分子印迹体系的理论优化与制备

Theoretical and experimental researches on the molecular imprinted polymer formed from Chloramphenicol and 4-vinylpyridine

关键词:  氯霉素  4-乙烯吡啶  计算模拟  分子印迹聚合物  制备

Key words:  chloramphenicol  4-vinylpridine  computational simulation  molecularly imprinted polymer  preparation

摘要:

以氯霉素（CAP）为印迹分子，4-乙烯基吡啶（4-Vpy）为功能单体，分别以乙二醇二甲基丙烯酸酯（EGDMA）、季戊四醇三丙烯酸酯（PETA）和三羟甲基丙烷三甲基丙烯酸酯（TRIM）为交联剂，采用密度泛函数理论（DFT）的ωB97XD/6-31G(d,p)方法，模拟了CAP与4-Vpy的相互作用，探讨二者在不同摩尔反应比例时形成稳定复合物的空间构型并确定了最佳摩尔反应比例；依据交联剂分别与印迹分子、功能单体间的结合能优化了交联剂。计算结果表明：CAP与4-Vpy摩尔反应比为1∶4时，以PETA为交联剂时形成的有序复合物氢键数目最多，复合物构型最稳定。Scatchard分析结果表明，在研究浓度范围内CAP-MIPs对CAP仅存在一种结合位点，最大表观吸附量为73.97 mg/g。

Abstract:

Chloramphenicol (CAP) was used as imprinting molecule, 4-vinylpridine (4-Vpy) was used as functional monomer, and ethylene glycol dimethacrylate (EGDMA), pentaerythritol triacrylate (PETA) and trimethylolpropane trim ethacrylate (TRIM) were used as cross-linking agents in this manuscript. Based on the ωB97XD/6-31G(d,p) method of density functional theory (DFT), the interactions of CAP and AM bonding were simulatited. The molar ratios of imprinting reaction and spatial configurations of stable complexes formed from different molar ratios were studied. The binding energy (ΔE) between cross-linking agent and imprinted molecule as well as cross-linking agent and functional monomer were used to optimize the cross-linking agent. The results showed that when the imprinting molar ratio of CAP and 4-Vpy was 1∶4, the number of hydrogen bonds was the largest. The PETA was the proper cross-linking agent. Scatchard analysis revealed that CAP-MIPs had specific adsorption sites for CAP in the concentration range. The maximum apparent adsorption capacity was 73.97 mg/g.