Computational design and synthesis of molecularly imprinted polymers for selective recognition and large enrichment of dimethoate from tea leaves
A computational approach for the design of a molecularly imprinted polymer (MIP) specific for dimethoate was presented. By using molecular dynamics (MD) modeling (GROMACS package), six functional monomers were designed and screened against the target dimethoate. Theoretical predictions were confirmed through batch binding assays and chromatographic evaluation of dimethoate on both MIP and NIP columns. The MD data has a good consistency with experimental results. The monomer, methyl methacrylate (MMA), was found to give the highest binding energy and the largest imprinting factor (7.9) with dimethoate. The interaction mechanism, the closest approach distances and the active site groups of six functional monomers with dimethoate were also studied by MD and analysed by Discovery Studio Visualizer. MMA-based MIP has a marked selectivity for dimethoate compared to other structurally related organophosphorous pesticides. Molecularly imprinted solid phase extraction (MISPE) has a large selective enrichment factor of approximately 100 for dimethoate from tea leaves. It is a useful tool in the trace detection of environmental engineering.
Molecular imprinting Dimethoate Molecular dynamics modeling Selectivity Enrichment
Yongqin Lv Zhixing Lin Wei Feng Xin Zhou Tianwei Tan
Beijing Key Lab of Bioprocess, College of Life Science and Technology,Beijing University of Chemical Technology, Beijing 100029, China
国际会议
杭州
英文
915-934
2007-04-01（万方平台首次上网日期，不代表论文的发表时间）