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Acta Physico-Chimica Sinica  2000, Vol. 16 Issue (03): 196-201    DOI: 10.3866/PKU.WHXB20000302
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).

Key wordsHCV NS3 serine protease inhibitors      Pharmacophore model      3D-QSAR      CATALYST software     
Received: 22 June 1999      Published: 15 March 2000
Corresponding Authors: Xu Xiao-Jie   
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. Acta Physico-Chimica Sinica, 2000, 16(03): 196-201.

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