烯丙胺类抗真菌药物比较分子力场分析(CoMFA)的研究  

COMPARATIVE MOLECULAR FIELD ANALYSIS(CoMFA) OF ALLYLAMINE ANTIMYCOTICS

作　　者：季海涛[1] 张万年[1] 周有骏[1] 吕加国[1] 李科[1] 朱驹[1] 刘宁[1] 

机构地区：[1]第二军医大学药学院

出　　处：《药学学报》1997年第8期593-595,共3页Acta Pharmaceutica Sinica

基　　金：国家自然科学基金

摘　　要：本实验采用“活性类似物法”确定了烯丙胺类抗真菌化合物的药效构象，采用比较分子力场分析法（ＣｏＭＦＡ）拟合了４８个烯丙胺类抗真菌化合物对６种常见致病真菌的３ＤＱＳＡＲ方程，并比较了２种不同叠合规则对模型的影响，最后，用５个新合成化合物对所拟合的抗石膏样毛癣菌、抗烟曲霉菌的ＣｏＭＦＡ模型的预测能力进行了检验。Active analog approach has been applied to determine the pharmacophoric conformations of the allylamine antimycotics. Comparative molecular field analysis (CoMFA) has been used to establish 3D QSAR of 48 allylamine antimycotics against six common human pathogenic fungi. Two different alignment rules were compared in the meantime. Five new synthetic compounds have been successfully employed to examine the predictive abilities of the CoMFA models against Trichophyton mentagrophytes and Asperigillus fumigatus .

关 键 词：烯丙胺 抗真菌化合物 药效构象 叠合规则 

分 类 号：R978.5[医药卫生—药品] R914[医药卫生—药学]