College of Resources and Environment, The Key Laboratory of Straw Biology and Utilization, The Ministry of Education, Jilin Agricultural University, Changchun, 130118, China.
College of Resources and Environment, The Key Laboratory of Straw Biology and Utilization, The Ministry of Education, Jilin Agricultural University, Changchun, 130118, China.
J Mol Graph Model. 2022 Jul;114:108197. doi: 10.1016/j.jmgm.2022.108197. Epub 2022 Apr 14.
Here, norfloxacin (NOR) molecularly imprinted polymers (MIPs) exhibiting improved adsorption and selectivity properties were prepared via simulation and experiment. NOR and methacrylic acid (MAA) were employed as the imprinting molecule and functional monomer, respectively. The imprinting ratio, as well as cross-linking agents of the NOR-MIPs, had been optimised via the LC-ωPBE/6-31G(d,p) method. The nature and mechanism of the interaction between MIPs and MAA, as well as the selectivity of the NOR-MAA stable complex (1:1), were also discussed. Based on the simulation results, the effects of the different imprinting ratios and cross-linking agents on the adsorption of NOR-MIPs were also investigated. Concurrently, the affinity, selectivity and stability of NOR-MIPs were analysed via dynamic, static and selective adsorption, as well as thermogravimetry. The calculated and experimental results demonstrated that the stable complexes comprising NOR and MAA were formed via hydrogen bonding. The complex comprising NOR and MAA in an interaction ratio of 1:6 exhibited the highest number of hydrogen bonds and the lowest binding energy. Trihydroxymethylpropyl trimethylacrylate was more appropriate for the synthesis of NOR-MIPs compared with the two other cross-linking agents. NOR-MIPs achieved the excellent selective adsorption of NOR in single and multiple adsorption systems. This design and synthesis strategy availed a new idea for the efficient preparation of s with specific adsorption performance.
本文通过模拟和实验制备了具有改进的吸附和选择性的诺氟沙星（NOR）分子印迹聚合物（MIP）。NOR 和甲基丙烯酸（MAA）分别作为印迹分子和功能单体。通过 LC-ωPBE/6-31G(d,p) 方法优化了 NOR-MIP 的印迹比和交联剂。还讨论了 MIPs 和 MAA 之间相互作用的性质和机制，以及 NOR-MAA 稳定配合物（1:1）的选择性。基于模拟结果，还研究了不同印迹比和交联剂对 NOR-MIPs 吸附的影响。同时，通过动态、静态和选择性吸附以及热重分析，分析了 NOR-MIPs 的亲和力、选择性和稳定性。计算和实验结果表明，NOR 和 MAA 形成了氢键稳定的配合物。在相互作用比为 1:6 的 NOR 和 MAA 组成的复合物中，氢键数量最多，结合能最低。与另外两种交联剂相比，三羟甲基丙烷三甲基丙烯酸酯更适合用于 NOR-MIPs 的合成。NOR-MIPs 在单和多吸附体系中实现了对 NOR 的优异选择性吸附。这种设计和合成策略为制备具有特定吸附性能的提供了新的思路。
