摘要
以毒死蜱(Chlorpyrifos, CPF)为模板,采用Materials Studio分子模拟(Molecular simulation, MS)软件及紫外光谱法分析不同功能单体与模板分子间相互作用,并通过吸附实验验证最优功能单体。在测试的5种功能单体中,4-乙烯基苯甲酸(4-Vinylbenzoic acid, VBA)与CPF相互作用能最小(-12.063 3 kcal/mol),预组装所形成的复合物稳定性最好。吸附实验结果表明,以VBA为功能单体制备的MIPs相比于以甲基丙烯酸(MAA)、甲基丙烯酸甲酯(MMA)、丙烯酸(AA)及丙烯酰胺(AM)为功能单体制备的MIPs拥有更优异的吸附容量,VBA与CPF物质的量比为1∶2时所制备的MIPs对CPF有高效的特异性识别能力。试验结果可为进一步研究其他类型农药分子印迹聚合物的吸附和识别机理提供理论基础。
In this study,chlorpyrifos(CPF)was used as a template molecule to investigate the interactions between different functional monomers and CPF using Materials Studio molecular simulation(MS)software and ultraviolet spectroscopy.The goal was to identify the optimal functional monomer through adsorption experiments.Among the five functional monomers tested,4-vinylbenzoic acid(VBA)exhibited the least interaction with CPF,with a calculated energy of-12.0633 kcal/mol.Additionally,the stability of the pre-assembled complex formed between VBA and CPF was the highest.Adsorption experiments were conducted to validate the findings.The results showed that molecularly imprinted polymers(MIPs)prepared using VBA as the functional monomer demonstrated superior adsorption capacity compared to MIPs prepared using other functional monomers such as methacrylic acid(MAA),methyl methacrylate(MMA),acrylic acid(AA),and acrylamide(AM).Specifically,MIPs prepared with a material to mass ratio of VBA to CPF of 1∶2 exhibited highly efficient specific recognition capabilities for CPF.These experimental results provide a theoretical foundation for further investigation into the adsorption and recognition mechanisms of other types of pesticide molecularly imprinted polymers.
作者
王斌
李玉珍
肖怀秋
刘畅宇
王维
WANG Bin;LI Yu-zhen;XIAO Huai-qiu;LIU Chang-yu;WANG Wei(College of Pharmaceutical and bioengineering,Hunan Chemical Vocational Technology College,Zhuzhou 412000,China)
出处
《化学试剂》
CAS
2024年第4期42-49,共8页
Chemical Reagents
基金
湖南省教育厅科学研究项目(22C0888)。
关键词
毒死蜱
分子印迹技术
分子模拟
功能单体
筛选
吸附
chlorpyrifos
molecular imprinting technology
molecular simulation
functional monomer
screen
adsorption
