ISSN 1000-6818CN 11-1892/O6CODEN WHXUEU
Acta Phys Chim Sin >> 2000,Vol.16>> Issue(03)>> 196-201     doi: 10.3866/PKU.WHXB20000302         中文摘要
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
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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).

Keywords: HCV NS3 serine protease inhibitors   Pharmacophore model   3D-QSAR   CATALYST software  
Received: 1999-06-22 Accepted: 1999-07-14 Publication Date (Web): 2000-03-15
Corresponding Authors: Xu Xiao-Jie Email:

Cite this article: 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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