摘要
酪胺广泛存在于发酵食品中,高浓度可引发偏头疼。用量子化学法,采用Gaussian软件中Hartre-Fock方法的6-31G(d)基组计算酪胺和甲基丙烯酸(MAA)、丙烯酸(AA)、甲基丙烯酸甲酯(MMA)和对乙烯基苯甲酸(P-VBA)4种功能单体的能量,模拟并探讨不同功能单体对酪胺的选择性。用模板分子和不同功能单体形成复合物的结合能(四大小来反映酪胺与不同功能单体之间的相互作用,比较模板分子与功能单体相互作用的强弱,选择最佳功能单体。计算机模拟结果表明MAA和P-VBA与模板分子的结合能(△E)最小,作用力较强,且最佳反应比为1:3,从而为合成高亲和性的酪胺分子印迹聚合物,实现酪胺快速检测提供理论基础。
Tyramine widely exists in fermented food and high concentrations can cause migraines. Quantization calculations were carried out using Gaussian software based on the application of Hartree-Fock （HF） method with 6-31G（d） basis set. A virtual library of functional monomers i.e. methacrylic acid （MAA）, acrylic acid （AA）, p-vinyl benzoic acid （P-VBA） and methyl methacrylate （MMA） were used to assign and screen against the target template molecule, the conformations of tyramine and the fimctional monomers were optimized and the energy of the molecules in the optimized conformations was calculated. The conformation optimization and energy calculation were applied to the complexes formed between tyramine and each.functional monomers. Such computational approach managed to improve the selectivity of MIP based on the comparison of the binding energy （△E） of the formed complexes between the template molecule and different functional monomers. The theoretical calculation results showed that among these functional monomers used in this work, MAA and P-VBA gave the smallest △E which means greater interaction and the optimal template-monomer complexes molar ratio is 1：3. The above mentioned work makes the more selective tyramine molecularly imprinted polymer possible, and can provide theoretical basis for rapid detection of tyramine.
出处
《计算机与应用化学》
CAS
2015年第1期83-86,共4页
Computers and Applied Chemistry
基金
国家自然科学基金资助项目(31000782)
关键词
酪胺
分子印迹聚合物
计算机模拟
结合能
tyramine
molecularly imprinted polymer （MIP）
computer simulation
binding energy
