摘要
为制备花椒麻味物质的分子印迹聚合物(MIPs)和解决花椒麻味物质难以洗脱的困难,以作者合成的花椒麻味类似物为模板分子,以Gaussian 03W中的MNDO-PM3(Parametric Method 3,PM3)法优化花椒麻味类似物及功能单体的分子结构,得出花椒麻味类似物、功能单体及花椒麻味类似物-功能单体结合物的最低能量构象图、单点能和Mulliken电荷,并筛选出最佳功能单体为甲基亚氨基二乙酸。结合实际情况确定花椒麻味类似物与功能单体的物质的量比为1∶4。在此基础上,采用Hartree-Fock方法,运用6-31G+(d)基组选取极化连续溶剂模型(PCM),以溶剂化能筛选出最佳致孔剂为乙腈。为了验证计算机分子模拟技术的准确性,选择3种功能单体及3种致孔剂制备相应的分子印迹聚合物,评价它们的动态吸附与静态吸附能力。试验证实计算机分子模拟技术在花椒麻味物质分子印迹预组装体系中的实用性,为快速制备分子印迹聚合物提供理论支持。
For preparing the molecular imprinted polymer of numb-taste components,the molecular structure of numb-taste components analogues and functional monomers were optimized by Gaussian 03 W MNDO-PM3(Parametric Method 3,PM3)method,and then obtained the lowest energy conformation diagram,single point energy and Mulliken charge,finally elected the best functional monomer was N-Methyliminodiacetic acid and the molar ratio of the numb-taste components and functional monomer was 1∶4.On this basis,electing the pore-foaming agent by using Hartree-Fock method which the basis set is 6-31 G+(d)in polarization continuum solvent model.In order to verify the accuracy of simulation technology of computer molecular,three kinds of functional monomer and three kinds of pore-foaming agent were selected to prepare molecular imprinted poly-mers,and then assesse their dynamic adsorption capacity and static adsorption capacity,the results proving that the computer molecular simulation technology is useful for the application of t the molecular imprinted polymer of numb-taste components,which provides theoretical support for the preparation of numb taste components MIPs.
作者
陈晓龙
李耀
阚建全
Chen Xiaolong;Li Yao;Kan Jianquan(College of Food Science,Southwest University,Chongqing 400715;Laboratory of Quality & Safety Risk Assessment for Agro-products on Storage and Preservation (Chongqing),Ministry of Agriculture,Chongqing 400715)
出处
《中国食品学报》
EI
CAS
CSCD
北大核心
2019年第5期76-84,共9页
Journal of Chinese Institute Of Food Science and Technology
基金
国家自然科学基金项目(31371834)
关键词
分子模拟技术
花椒麻味物质
分子印迹聚合物
结合能
溶剂化能
computer molecular simulation technology
numb-taste components
molecular imprinted polymer(MIPs)
binding energy
solvent energy
