基于药效团模型从中草药数据库中搜索gpIIb/IIIa受体抑制剂

doi:10.3866/PKU.WHXB20080221

Acta Phys. -Chim. Sin. ›› 2008, Vol. 24 ›› Issue (02): 307-312.doi: 10.3866/PKU.WHXB20080221

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Discovery of Inhibitors for gpIIb/IIIa Receptor from Chinese Herbal Drugs Database by Pharmacophore-Based Virtual Searching

LI Xu-Dong; XU Xiao-Jie; HU Juan

College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, P. R. China; Fujian University of Traditional Chinese Medicine, Fuzhou 350108, P. R. China

Received:2007-09-03 Revised:2007-11-06 Published:2008-01-26
Contact: XU Xiao-Jie; HU Juan E-mail:xiaojxu@pku.edu.cn; huj@fjtcm.edu.cn

Abstract

Abstract: 3D pharmacophore model was characterized using a training set of gpIIb/IIIa inhibitors which consisted of 20 3,4-dihydro-1(1H)-isoquinolinone-based antagonists by the Catalyst program. The best models (linear r=0.7715) were used as database search queries to identify active compounds for glycoprotein IIb/IIIa receptor from the Chinese herbal drugs database (CHDD) and eight active compounds were found by further activity-determined experiment. The validity of the pharmocophore model was proved further by the experimental results.

Key words: 3D pharmacophore model, gpIIb/IIIa, Chinese herbal drugs database

LI Xu-Dong; XU Xiao-Jie; HU Juan. Discovery of Inhibitors for gpIIb/IIIa Receptor from Chinese Herbal Drugs Database by Pharmacophore-Based Virtual Searching[J].Acta Phys. -Chim. Sin., 2008, 24(02): 307-312.

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Discovery of Inhibitors for gpIIb/IIIa Receptor from Chinese Herbal Drugs Database by Pharmacophore-Based Virtual Searching

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