CAJ | 학술논문

磺胺主要用于抗菌消炎,但易产生耐药性.本文以磺胺（SNM）为模板,甲基丙烯酸（MAA）、丙烯酰胺（AM）、丙烯酸（AA）、三氟甲基丙烯酸（TFMAA）为功能单体,利用量子化学方法,采用DFT/B31YT/6-311＋＋G＊＊基组优化计算模板与功能单体的结构参数和能量来研究磺胺分子印迹聚合体系的不同功能单体和磺胺相互作用的强弱,结果表明,磺胺分子印迹体系的最佳功能单体为丙烯酰胺（AM）.同时也计算模拟了分子印迹体系的溶剂化能大小,选择出了体系的最佳溶剂为三氯甲烷.研究结果对磺胺分子印迹的合成具有理论参考意义.
광알주요용우항균소염,단역산생내약성.본문이광알（SNM）위모판,갑기병희산（MAA）、병희선알（AM）、병희산（AA）、삼불갑기병희산（TFMAA）위공능단체,이용양자화학방법,채용DFT/B31YT/6-311＋＋G＊＊기조우화계산모판여공능단체적결구삼수화능량래연구광알분자인적취합체계적불동공능단체화광알상호작용적강약,결과표명,광알분자인적체계적최가공능단체위병희선알（AM）.동시야계산모의료분자인적체계적용제화능대소,선택출료체계적최가용제위삼록갑완.연구결과대광알분자인적적합성구유이론삼고의의.
The sulfonamide is a medicament to anti-virus and anti-inflammation,but it is easy to bear the medicine.In the paper,the template molecule is sulfonamide,and Methacrylic acid（MAA）,Acrylamide（AM）,acrylic acid（AA）,and propenoic acid（TFMAA） as the function monomers.The Geometry conformation and energy of the template molecule and function monomers was calculated by the quantum method,with DFT/B31YT/6-311＋＋G＊＊set.Calculating the binding energy of sulfonamide with above monomers and the solvation energy of SNM-MIP system,we learned that Acrylamide（AM） is the best function and chloroform is the best solvent.The results described above have given an insight into the interaction of the sulfonamide molecular imprinted polymers,which provide theoretical reference for SNM-MIPs.