CAJ | 학술논문

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）.
통과CATALYST연건포득도료량류HCVNS3사안산단백매억제제적삼유약효단모형.진관저량류억제제구유완전불동적골가결구,단득도적약효단각구유공동적특성.저표명당저량류억제제화수체발생상호작용시,가능채용료상사적결합모식.근거약효단모형,진행료삼유구효관계적연구.결과표명，득도적약효단모형구유흔호적예측능력（선성회귀계수R=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).