丙型肝炎病毒抑制剂的三维药效团和构效关系

doi:10.3866/PKU.WHXB20000302

Acta Phys. -Chim. Sin. ›› 2000, Vol. 16 ›› Issue (03): 196-201.doi: 10.3866/PKU.WHXB20000302

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Pharmacophore Model and 3D-QSAR Study of Two Kinds of HCVNS3 Serine Protease Inhibitors

Hou Ting-Jun, Wu Zeng-Ru, Liao Ning, Li Zheng, Luo Hong-Peng, Hong Jia-Quan, Xu Xiao-Jie

Department of Chemistry,Beida-Jiuyuan Molecular Design Laboratory,Peking University,Beijing 100871

Received:1999-06-22 Revised:1999-07-14 Published:2000-03-15
Contact: Xu Xiao-Jie

Abstract

Abstract:

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).

Key words: HCV NS3 serine protease inhibitors, Pharmacophore model, 3D-QSAR, CATALYST software

Hou Ting-Jun, Wu Zeng-Ru, Liao Ning, Li Zheng, Luo Hong-Peng, Hong Jia-Quan, Xu Xiao-Jie. Pharmacophore Model and 3D-QSAR Study of Two Kinds of HCVNS3 Serine Protease Inhibitors[J]. Acta Phys. -Chim. Sin. 2000, 16(03), 196-201. doi: 10.3866/PKU.WHXB20000302

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Pharmacophore Model and 3D-QSAR Study of Two Kinds of HCVNS3 Serine Protease Inhibitors

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