基于药效团模型从中草药数据库中搜索gpIIb/IIIa受体抑制剂; Discovery of inhibitors for gpIIb/IIIa receptor from Chinese herbal drugs database by pharmacophore-based virtual searching | |
李旭东 ; 徐筱杰 ; 胡娟 | |
2008 | |
关键词 | 药效团模型 中草药数据库 gpIIb/IIIa 3D pharmacophore model gpIIb/IIIa Chinese herbal drugs database |
英文摘要 | 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100μmol·L-1的化合物,进一步证明了所建药效团模型的有效性.; 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.; http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000253447600021&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=8e1609b174ce4e31116a60747a720701 ; SCI(E); 中文核心期刊要目总览(PKU); 中国科技核心期刊(ISTIC); 中国科学引文数据库(CSCD); 2; 02; 307-312; 24 |
语种 | 中文 |
出处 | 知网 ; 万方 ; SCI |
出版者 | 物理化学学报 |
内容类型 | 其他 |
源URL | [http://hdl.handle.net/20.500.11897/78227] ![]() |
专题 | 化学与分子工程学院 |
推荐引用方式 GB/T 7714 | 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, Discovery of inhibitors for gpIIb/IIIa receptor from Chinese herbal drugs database by pharmacophore-based virtual searching. 2008-01-01. |
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