桔霉素分子印迹预组装体系的量子化学模拟及吸附性能研究OACSCD
Studies on Quantum Chemical Simulation and Adsorption Properties of Citrinin Molecularly Imprinted Preassembly System
为解决桔霉素分子印迹聚合物在构建和应用过程中模板分子泄露和功能单体筛选工作量大的问题,以1-羟基-2-萘甲酸为假模板分子,基于液相色谱法构建桔霉素和1-羟基-2-萘甲酸的同时检测方法,该方法对分子印迹洗脱液中的两种目标物具有良好的回收率(≥95%),也能对功能红曲醇提液中桔霉素进行分离.运用量子化学方法,通过分子构型优化、原子电荷分布计算和结合能计算优选了构建分子印迹聚合物的功能单体2,6-二氨基吡啶.以响应面对其制备工艺进行优化,优化后的聚合物对桔霉素的吸附载量为(195.10±13.21)ng/g,相比优化前提高了 0.79倍.以甲基丙烯酸为功能单体构建的桔霉素分子印迹聚合物为对照,对比了优化后的聚合物和对照聚合物的吸附性能,前者对桔霉素的吸附载量为后者的3倍,证实计算机模拟技术在桔霉素分子印迹聚合物构建中的实用性,旨在为分子印迹聚合物的构建和桔霉素富集与检测提供参考.
The purpose of this study was to provide new ideas for solving the problems of large leakage of template molecules and screening of functional monomers in the construction and application of molecularly imprinted polymers of citrinin.1-hydroxy-2-naphthoic acid was used as a pseudo-template molecule,and a simultaneous determination of cit-rinin and 1-hydroxy-2-naphthoic acid was established based on liquid chromatography,which had a good recovery(≥95%)for molecularly imprinted eluent and could also separate citrinin from the alcohol extract of functional Hongqu.The functional monomer 2,6-diaminopyridine for the construction of molecularly imprinted polymer was optimized by the quantum chemical method through molecular configuration optimization,atomic charge distribution,and binding energy calculation.The preparation process of the imprinted polymer was optimized by response surface methodology.The ad-sorption capacity of the optimized polymer to citrinin was as high as(195.10±13.21)ng/g,which was 0.79 times higher than that before optimization.Finally,the adsorption properties of the optimized polymer and the control polymer were compared with the polymer constructed with methacrylic acid as a functional monomer.The adsorption capacity of the former to citrinin was three times that of the latter,which confirmed the practicability of computer simulation in the construction of citrinin molecularly imprinted polymer.This study aimed to provide references for the construction of molecularly imprinted polymers and the enrichment and detection of citrinin.
周康熙;吴俐;吕旭聪;倪莉
福州大学石油化工学院 福州 350108||福州大学食品科学技术研究所 福建省食品生物技术创新工程技术研究中心 福州 350108福州大学食品科学技术研究所 福建省食品生物技术创新工程技术研究中心 福州 350108
桔霉素红曲分子印迹量子化学吸附性能
citrininHongqumolecular imprintingquantum chemistryadsorption properties
《中国食品学报》 2023 (011)
361-371 / 11
"十三五"国家重点研发计划项目(2018YFC1604106)
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