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Pharmacophore modeling and in silico screening for new KDR kinase inhibitors
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
2007-04-15
DOI10.1016/j.bmcl.2007.01.089
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
引用统计
被引频次:15[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.bjmu.edu.cn/handle/400002259/61288
专题北京大学药学院
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
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GB/T 7714
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.
APA Yu, Hui,Wang, Zhanli,Zhang, Liangren,Zhang, Jufeng,&Huang, Qian.(2007).Pharmacophore modeling and in silico screening for new KDR kinase inhibitors.BIOORGANIC & MEDICINAL CHEMISTRY LETTERS,17(8),2126-2133.
MLA Yu, Hui,et al."Pharmacophore modeling and in silico screening for new KDR kinase inhibitors".BIOORGANIC & MEDICINAL CHEMISTRY LETTERS 17.8(2007):2126-2133.
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