Elucidating inhibitory models of the inhibitors of epidermal growth factor receptor by docking and 3D-QSAR
文献类型：期刊论文
| 作者 | Chen, G; Luo, XM ; Zhu, WL; Luo, C; Liu, H; Puah, CM; Chen, KX; Jiang, HL
|
| 刊名 | BIOORGANIC & MEDICINAL CHEMISTRY
 |
| 出版日期 | 2004-05-01 |
| 卷号 | 12期号:9页码:2409-2417 |
| 关键词 | inhibitors EGFR docking QSAR CoMFA CoMSIA |
| ISSN号 | 0968-0896 |
| DOI | 10.1016/j.bmc.2004.02.001 |
| 文献子类 | Article |
| 英文摘要 | Epidermal growth factor receptor (EGFR) protein tyrosine kinases (PTKs) are attractive targets for anti-tumor drug design. Although thousands of their ligands have been studied as potential inhibitors against PTKs, there is no QSAR study that covers different kinds of inhibitors with observable structural diversity. However, by using this approach, we could mine far more useful information. Hence in order to better understand the binding model and the relationship between the physicochemical properties and the inhibitory activities of different kind of various inhibitors, molecular docking and 3D-QSAR, viz. CoMFA and CoMSIA, were combined to study 124 reported inhibitors with different scaffolds. Based on the docked binding conformations, highly reliable and predictive 3D-QSAR models were derived, which reveal how steric, electrostatic, and hydrophobic interactions contribute to inhibitors' bioactivities. This result also demonstrates that it is possible to include different kinds of inhibitors with observable structural diversity into one 3D-QSAR study. Therefore, this study not only casts light on binding mechanism between EGFR and its inhibitors, but also provides new hints for de novo design of new EGFR inhibitors with observable structural diversity. (C) 2004 Elsevier Ltd. All rights reserved. |
| WOS关键词 | TYROSINE KINASE INHIBITORS ; PROTEIN DATA-BANK ; ATP-BINDING-SITE ; EGF-RECEPTOR ; ORBITAL ELECTRONEGATIVITY ; LIGAND INTERACTIONS ; NUCLEIC-ACIDS ; BREAST-CANCER ; FORCE-FIELD ; DESIGN |
| WOS研究方向 | Biochemistry & Molecular Biology ; Pharmacology & Pharmacy ; Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000221159800037 |
| 出版者 | PERGAMON-ELSEVIER SCIENCE LTD |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/274083]  |
| 专题 | 药物发现与设计中心 中科院受体结构与功能重点实验室 新药研究国家重点实验室 |
| 通讯作者 | Jiang, HL |
| 作者单位 | 1.Chinese Acad Sci, Shanghai Inst Biol Sci, Drug Discovery & Design Ctr, Shanghai 201203, Peoples R China 2.Chinese Acad Sci, Shanghai Inst Biol Sci, State Key Lab Drug Res, Shanghai Inst Mat Med, Shanghai 201203, Peoples R China 3.Singapore Polytech, Sch Chem & Life Sci, Technol Ctr Life Sci, Singapore 139651, Singapore |
| 推荐引用方式 GB/T 7714 | Chen, G,Luo, XM,Zhu, WL,et al. Elucidating inhibitory models of the inhibitors of epidermal growth factor receptor by docking and 3D-QSAR[J]. BIOORGANIC & MEDICINAL CHEMISTRY,2004,12(9):2409-2417. |
| APA | Chen, G.,Luo, XM.,Zhu, WL.,Luo, C.,Liu, H.,...&Jiang, HL.(2004).Elucidating inhibitory models of the inhibitors of epidermal growth factor receptor by docking and 3D-QSAR.BIOORGANIC & MEDICINAL CHEMISTRY,12(9),2409-2417. |
| MLA | Chen, G,et al."Elucidating inhibitory models of the inhibitors of epidermal growth factor receptor by docking and 3D-QSAR".BIOORGANIC & MEDICINAL CHEMISTRY 12.9(2004):2409-2417. |
入库方式： OAI收割
来源：上海药物研究所
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