Discovery of highly selective inhibitors of human fatty acid binding protein 4 (FABP4) by virtual screening
文献类型：期刊论文
| 作者 | Cai, Haiyan2; Yan, Guirui2; Zhang, Xiaodong2; Gorbenko, Olena1; Wang, Heyao2 ; Zhu, Weiliang2
|
| 刊名 | BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
 |
| 出版日期 | 2010-06-15 |
| 卷号 | 20期号:12页码:3675-3679 |
| 关键词 | FABP4 FABP3 Inhibitor Selectivity MD studies Mutation |
| ISSN号 | 0960-894X |
| DOI | 10.1016/j.bmcl.2010.04.095 |
| 文献子类 | Article |
| 英文摘要 | In this study, a series of small molecule inhibitors of human FABP4 were identified through virtual screening. Compound 1 is the most potent hit against FABP4 with a selectivity of more than 144-fold preferences over human FABP3. In addition, MD simulation and mutation studies revealed key residues for inhibitory potency and selectivity, which provides a guideline for further drug design against obesity, diabetes and atherosclerosis. (c) 2010 Elsevier Ltd. All rights reserved. |
| WOS关键词 | MOLECULAR-DYNAMICS ; ACCURATE DOCKING ; MULTIGENE FAMILY ; AP2 ; ATHEROSCLEROSIS ; PROGRAMS ; GLIDE ; AMBER |
| 资助项目 | NNSF[20721003] ; National 863 Project[2007AA02Z301] ; National Science & Technology Major Project[2009ZX09301-001] ; National Science & Technology Major Project[2009ZX09501-001] ; CAS Innovation Project[KSCX2-YW-R-208] |
| WOS研究方向 | Pharmacology & Pharmacy ; Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000278208200048 |
| 出版者 | PERGAMON-ELSEVIER SCIENCE LTD |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/278872]  |
| 专题 | 药理学第三研究室 药物发现与设计中心 |
| 通讯作者 | Wang, Heyao |
| 作者单位 | 1.Inst Mol Biol & Genet NASU, Dept Cell Signaling, UA-03143 Kiev, Ukraine 2.Chinese Acad Sci, Shanghai Inst Mat Med, Shanghai 201203, Peoples R China; |
| 推荐引用方式 GB/T 7714 | Cai, Haiyan,Yan, Guirui,Zhang, Xiaodong,et al. Discovery of highly selective inhibitors of human fatty acid binding protein 4 (FABP4) by virtual screening[J]. BIOORGANIC & MEDICINAL CHEMISTRY LETTERS,2010,20(12):3675-3679. |
| APA | Cai, Haiyan,Yan, Guirui,Zhang, Xiaodong,Gorbenko, Olena,Wang, Heyao,&Zhu, Weiliang.(2010).Discovery of highly selective inhibitors of human fatty acid binding protein 4 (FABP4) by virtual screening.BIOORGANIC & MEDICINAL CHEMISTRY LETTERS,20(12),3675-3679. |
| MLA | Cai, Haiyan,et al."Discovery of highly selective inhibitors of human fatty acid binding protein 4 (FABP4) by virtual screening".BIOORGANIC & MEDICINAL CHEMISTRY LETTERS 20.12(2010):3675-3679. |
入库方式： OAI收割
来源：上海药物研究所
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