论文部分内容阅读
本实验采用“活性类似物法”搜寻到烯丙胺和苄胺类抗真菌化合物的药效构象。其与药物萘替芬、特比萘芬的晶体构象相同。以此构象构建各化合物，采用ｒｍｓｆｉｔ规则叠合各分子，进行ＣｏＭＦＡ研究，得到预测能力很强的抗６种常见致病真菌的３ＤＱＳＡＲ模型。并用８个本实验室设计合成的新化合物和５个文献报道的化合物对模型预测能力进行验证。最后结合２ＤＱＳＡＲ方程首次提出了烯丙胺、苄胺类抗真菌化合物与受体蛋白相互作用模式图。
In this experiment, the “active analogue method” was used to search the pharmacodynamic conformation of allylamine and benzylamine antifungal compounds. Its conformation with drug naftifine and terbinafine is the same. Each compound was constructed with this conformation, and each molecule was superimposed by rmsfit rule to carry out CoMFA study. The 3D-QSAR model against 6 common pathogenic fungi with strong predictive ability was obtained. Eight new compounds synthesized in our laboratory and five compounds reported in the literature were used to validate the model predictive ability. Finally, combined with 2D QSAR equation for the first time allyl amine, benzylamine antifungal compounds and receptor protein interaction mode diagram.