三氮唑醇类抗真菌药物的比较分子力场分析研究  

Comparative Molecular Field Analysis(CoMFA) of Triazole Antimycoties

作　　者：刘晓玲[1] 张万年[1] 周有骏[1] 朱驹[1] 李科[1] 吕加国[1] 刘宁[1] 

机构地区：[1]第二军医大学药学院

出　　处：《中国药物化学杂志》1997年第4期264-269,共6页Chinese Journal of Medicinal Chemistry

基　　金：国家自然科学基金

摘　　要：运用比较分子力场分析（ＣｏＭＦＡ）方法对３９个化合物进行定量构效关系研究，比较同一叠合规则下不同系列之间以及同一系列下不同叠合规则之间的关系．从ＣｏＭＦＡ静电场和立体场可以看出苯环２位负电势及４位大基团的负电势增加对活性有利；同时Ｔｒｉａｚｏｌｅｎｉｔｒｉｄｅ杂环的取代中１，２，３三唑１取代和１，２，３，４四唑２取代最好；而Ｔｒｉａｚｏｌｅｓｕｌｆｉｄｅ中去掉杂环取代中相当Ｎ３位上的取代。CoMFA of 3DQSAR was applied to the study of 39 triazole antimycotics,including twenty compounds of triazolenitride derivatives,fifteen compounds of triazolesulfide derivatives and other four compounds and the correlation between different derivatives and different alignment rules was compared.From the CoMFA electrostatic field and steric field,we can see the negative potiential of 2or 4substitution of phenyl is larger and the activity is higher.In the substitution of triazolenitride derivatives,1substitution of 1,2,3triazole and 2substitution of 1,2,3,4tetrazole are the best.In the triazolesulfide derivatives,when the substitution of the N3 was removed,the activity was increased.

关 键 词：药物化学 三氮唑类 抗真菌药 分子动力场分析 

分 类 号：R912[医药卫生—药学] R978.5