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学科主题: 药学
题名:
Pharmacophore modeling and in silico screening for new KDR kinase inhibitors
作者: Yu, Hui; Wang, Zhanli; Zhang, Liangren; Zhang, Jufeng; Huang, Qian
关键词: KDR kinase ; CATALYST ; pharmacophore ; conformational analysis
刊名: BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
发表日期: 2007-04-15
DOI: 10.1016/j.bmcl.2007.01.089
卷: 17, 期:8, 页:2126-2133
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology
类目[WOS]: Chemistry, Medicinal ; Chemistry, Organic
研究领域[WOS]: Pharmacology & Pharmacy ; Chemistry
关键词[WOS]: RECEPTOR TYROSINE KINASES ; ENDOTHELIAL GROWTH-FACTOR ; CONFORMATIONAL COVERAGE ; ANGIOGENESIS ; POTENT ; IDENTIFICATION ; EXPRESSION ; DESIGN
英文摘要:

In order to elucidate the essential structural features for KDR kinase inhibitors, three-dimensional pharmacophore hypotheses were built on the basis of a set of known KDR kinase inhibitors selected from the literature with CATALYST program. Several methods tools used in validation of pharmacophore hypothsis were presented, and the first hypothesis (Hypol) was considered to be the best pharmacophore hypothesis. The model (Hypol) was then employed as 3D search query to screen the Traditional Chinese Medicine Database (TCMD) for other potential lead compounds. One hit illustrated high binding affinity with KDR kinase measured by the surface plasmon resonance biosensor. Docking studies may help elucidate the mechanisms of KDR kinase receptor ligand interactions. (c) 2007 Elsevier Ltd. All rights reserved.

语种: 英语
WOS记录号: WOS:000246045900003
Citation statistics:
内容类型: 期刊论文
URI标识: http://ir.bjmu.edu.cn/handle/400002259/61288
Appears in Collections:北京大学药学院_期刊论文

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作者单位: 1.NeoTrident Technol Ltd, Ctr Technol, Beijing 100080, Peoples R China
2.Shanghai Jiao Tong Univ, Peoples Hosp 1, Cent Expt Lab, Shanghai 200080, Peoples R China
3.Peking Univ, Sch Pharmaceut Sci, Beijing 100083, Peoples R China

Recommended Citation:
Yu, Hui,Wang, Zhanli,Zhang, Liangren,et al. Pharmacophore modeling and in silico screening for new KDR kinase inhibitors[J]. BIOORGANIC & MEDICINAL CHEMISTRY LETTERS,2007,17(8):2126-2133.
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