含氮杂环硫脲类化合物对苹果干腐病菌的QSAR研究  

QSAR study of thiourea derivatives of nitrogen-containing heterocyclic acyl to Botryosphaeria ribis

作　　者：黄洁[1] 殷常吉 郑荣婷 杜奥冰 杜小利[1] 胡伟[1] 

机构地区：[1]西北大学化工学院/陕西省物理无机化学重点实验室,陕西西安710069

出　　处：《计算机与应用化学》2015年第8期1015-1018,共4页Computers and Applied Chemistry

基　　金：第47批留学回国人员科研启动基金教外司留(2013)1792;陕西省教育厅科研计划项目编号(14JF025);西安市科技计划项目(NC1404);国家大学生创新性实验计划项目(2014-1069-7042);西北大学教改研究成果培育与推广项目(JX13024)

摘　　要：含氮杂环硫脲类化合物具有显著的生物活性,被广泛应用到农业和医药行业中。本文选取并合成了11种含氮杂环硫脲类单酰基化合物,在相同条件下,测定了它们对苹果干腐病菌的室内毒力作用,获得了抗苹果干腐病菌的半数抗菌活性值lg EC50。采用量子化学的MM2,MOPAC及密度泛函B3LYP方法,计算出这11种化合物的16种电子结构参数,采用SPSS19.0软件中的线性回归方法,筛选出影响抗菌活性显著的2个变量,建立其结构与抗菌活性之间的关系,并对新合成的化合物进行了活性预测,结果表明,(1)取代基的最高占据轨道能量(EHOMO)和分子平均极化率(P)对化合物活性有重大影响;(2)预测数据与实验值的误差分别只有0.04和-0.54,说明本文的方程模型预测能力较强,这为新型高效硫脲类杀菌剂的设计与合成提供了必要的理论和实验指导。The paper researched the synthesis of thiourea derivatives of nitrogen-containing heterocyclic acyl, and found that they had good biological activities to Botryosphaeria ribis. In order to further realize the relationship between the structures of these compounds and their activities, and seek better bactericide with higher activity, we tried to investigate the structure-activity relationship of these compounds by using the method of linear regression with the SPSS19.0 software. We concluded that： （1） The substituents＇ highest occupied orbital energy （EHOMO） and molecular polarizability （P） are found to be an active point in the studied thioureas. （2） The errors between predicted data and found are only 0.04 and -0.54, indicating that the present model has high prediction accuracy, which provides the necessary theoretical and experimental guidance for the design and synthesis of new and efficient thiourea derivatives.

关 键 词：硫脲类化合物 苹果干腐病菌 线性回归 定量构效关系 

分 类 号：O6-39[理学—化学] O641