摘要
用距离比较法(DISCOtech)构建的家蝇GABA_A受体萜类抑制剂药效团模型为基础建立了提问结构,以三维数据库搜索软件3DFS为工具,在三维结构中草药数据库(TCMD)中进行了搜索。对搜索结果使用改进的Linpinsky五原则进行筛选,挑选21个化合物进行CoMFA活性预测,活性预测值较高。结果分析表明,3DFS-类杀虫剂筛选-CoMFA活性预测生物活性方法是一种有效的筛选先导化合物的方法。
Based on the pharmacophore model of inhibiting terpenoids of GABAA receptor of houseflies built by DISCOtech method,the inquiry structure for 3D database searching was built and then searched in 3D Traditional Chinese Medicines Database（TCMD）by 3DFS software.Compounds were selected by the refined Rule of 5 of Linpinsky for insecticides,21 of which were further picked up for CoMFA bioactivity prediction.The predicted bioactivity values were relatively high.The result analysis showed that the method of 3DFS-‘Rule of pesticide’-CoMFA biological activity prediction＇was effective for the lead compounds selection.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2008年第3期275-277,共3页
Computers and Applied Chemistry
基金
“973”课题(2003CB114401)
