作用于InhA的吡咯类抗结核病药物对接模型的构建  

Construction of the docking model of pyrrole InhA inhibitors as anti-tubercular agents

作　　者：周珊珊[1] 詹晓平[1] 毛振民[1] 

机构地区：[1]上海交通大学药学院,上海200240

出　　处：《计算机与应用化学》2012年第4期427-430,共4页Computers and Applied Chemistry

摘　　要：目的:通过对接研究,初步建立作用于InhA的吡咯类抗结核病药物的筛选模型。方法:采用Gold 3.01分子对接软件,评估已报道的吡咯类化合物衍生物的活性,并使用Fitness打分函数评价分子对接结果。结果:初步建立了分子对接与药物活性的药物筛选模型,建立的模型的r2为0.829,对测试集化合物的活性预测结果与实验数据相关性很好,表明模型预测能力较强,并分析出S构型药物分子具有更好的活性。结论:Gold对接所建立的模型的预测能力比较强,可以用于同类化合物的药物筛选,为新的抗耐药结核分枝杆菌的药物筛选提供了思路。OBJECTIVE： To construct an anti-tubercular screening model of pyrrole derivatives by molecule docking with InhA. METHOD： Gold 3.01 docking software was employed to evaluate the activities of reported pyrrole derivatives, and the molecular docking results was evaluated by Fitness scoring function. RESULTS： An anti-tubercular screening model was constructed （r2=0.829）. There was a good correlation between predicted groups and experimental groups, which meant this model was high-predictive, and this model revealed S-configuration compounds showed better activities. CONCLUSION： The model has good predictive ability to similar structural compounds screening. And some structure information for design of new anti-tubercular inhibitors with higher activity has been given.

关 键 词：吡咯 INHA 分子对接 抗结核病 

分 类 号：TQ015.9[化学工程] TP391.9[自动化与计算机技术—计算机应用技术]