| 基于药效团模型从中草药数据库中搜索gpIIb/IIIa受体抑制剂 |
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| 引用本文： | 李旭东,徐筱杰,胡娟. 基于药效团模型从中草药数据库中搜索gpIIb/IIIa受体抑制剂[J]. 物理化学学报, 2008, 24(2): 307-312. DOI: 10.3866/PKU.WHXB20080221 |
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| 作者姓名： | 李旭东 徐筱杰 胡娟 |
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| 作者单位： | College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, P. R. China; Fujian University of Traditional Chinese Medicine, Fuzhou 350108, P. R. China |
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| 基金项目： | 国家自然科学基金（20375002,90612015）;陈可冀中西医结合发展基金（CKJ20060004）;福建省卫生厅中医药研究项目（wzy0607）资助 |
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| 摘 要： | 选择20 个3,4-二氢-1(1H)-异喹啉酮类gpIIb/IIIa受体抑制剂作为训练集, 利用Catalyst软件包建立了gpIIb/IIIa受体抑制剂三维药效团模型. 探讨了药效团作用模式. 并通过建立的可靠性最佳的药效团模型(线性回归系数r=0.7715), 从中草药数据库中虚拟筛选了gpIIb/IIIa受体抑制剂, 通过实验活性测定得到了8个抑制ADP活化全血血小板聚集的IC50从40到100 μmol·L-1的化合物, 进一步证明了所建药效团模型的有效性.
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| 关 键 词： | 药效团模型 gpIIb/IIIa 中草药数据库 |
| 收稿时间： | 2007-09-03 |
| 修稿时间： | 2007-11-06 |
Discovery of Inhibitors for gpIIb/IIIa Receptor from Chinese Herbal Drugs Database by Pharmacophore-Based Virtual Searching |
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| 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 Physico-Chimica Sinica, 2008, 24(2): 307-312. DOI: 10.3866/PKU.WHXB20080221 |
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| Authors: | LI Xu-Dong XU Xiao-Jie HU Juan |
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| Affiliation: | College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, P. R. China; Fujian University of Traditional Chinese Medicine, Fuzhou 350108, P. R. China |
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| 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. |
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| Keywords: | 3D pharmacophore model gplIb/IIIa Chinese herbal drugs database |
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