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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).
Three-dimensional pharmacophore models of two types of HCV NS3 serine protease inhibitors were obtained by the CATALYST software package. Although both of these inhibitors have completely different scaffolds, the resulting pharmacophores share common characteristics, indicating that when both A similar binding mode may be used when the class of inhibitors interacts with the receptor.According to the pharmacophore model, the 3D structure-activity relationship is studied.The results show that the obtained pharmacophore model has a good predictive ability Linear regression coefficient R = 0.89).