丙型肝炎病毒抑制剂的三维药效团和构效关系

Pharmacophore Model and 3D-QSAR Study of Two Kinds of HCV NS3 Serine Protease Inhibitors

通过CATALYST软件包得到了两类HCVNS3丝氨酸蛋白酶抑制剂的三维药效团模型.尽管这两类抑制剂具有完全不同的骨架结构,但得到的药效团却具有共同的特性.这表明当这两类抑制剂和受体发生相互作用时,可能采用了相似的结合模式.根据药效团模型,进行了三维构效关系的研究.结果表明 ,得到的药效团模型具有很好的预测能力 (线性回归系数R=0.89).

In this paper,the three dimensional pharmacophore model of two kinds of HCV NS3 serine protease inhibitors was obtained by using the CATALYST software.Although these two kinds of inhibitors possess quite different structures,yet a common pharmacophore model with very good statistical results can be determined.The results uncover that these two kinds of molecules will take the similar pattern when they interact with the receptor.Based on the pharmacophore model,a 3D QSAR analysis was performed and the model showed good predictive ability (correlation coefficient R=0.89).