Discovery of a Novel CCR5 Antagonist Lead Compound Through Fragment Assembly
文献类型：期刊论文
| 作者 | Liu, Yanqing2; Zhou, Enkun1,3; Yu, Kunqian4 ; Zhu, Jin2; Zhang, Yu2; Xie, Xin1; Li, Jian2; Jiang, Hualiang2,4
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| 刊名 | MOLECULES
 |
| 出版日期 | 2008-10 |
| 卷号 | 13期号:10页码:2426-2441 |
| 关键词 | CCR5 antagonist fragment assembly HIV-1 molecular modeling |
| ISSN号 | 1420-3049 |
| DOI | 10.3390/molecules13102426 |
| 文献子类 | Article |
| 英文摘要 | CCR5, as the major co-receptor for HIV-1 entry, is an attractive novel target for the pharmaceutical industry in the HIV-1 therapeutic area. In this study, based on the structures of maraviroc and 1,4-bis(4-(7-chloroquinolin-4-yl) piperazin-1-yl) butane-1,4-dione (1), which was identified using structure-based virtual screening in conjunction with a calcium mobilization assay, a series of novel small molecule CCR5 antagonists have been designed and synthesized through fragment assembly. Preliminary SARs were obtained, which are in good agreement with the molecular binding model and should prove helpful for future antagonist design. The novel scaffold presented here might also be useful in the development of maraviroc-derived second generation CCR5 antagonists. |
| WOS关键词 | PROTEIN-COUPLED RECEPTOR ; MOLECULAR DOCKING ; HIV-1 ENTRY ; CORECEPTOR ; FUSION ; IDENTIFICATION ; INHIBITION ; INFECTION ; COFACTOR ; BINDING |
| 资助项目 | 863 Hi-Tech Program of China[2006AA020404] ; 863 Hi-Tech Program of China[2006AA01A124] ; Shanghai Rising-Star Program[07QA14013] |
| WOS研究方向 | Biochemistry & Molecular Biology ; Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000260505100007 |
| 出版者 | MOLECULAR DIVERSITY PRESERVATION INT |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/272797]  |
| 专题 | 药物发现与设计中心 国家新药筛选中心 |
| 通讯作者 | Xie, Xin |
| 作者单位 | 1.Chinese Acad Sci, Natl Ctr Drug Screening, Shanghai 201203, Peoples R China; 2.E China Univ Sci & Technol, Sch Pharm, Shanghai 200237, Peoples R China; 3.Southwest Univ, Sch Biotechnol, Chongqing 400715, Peoples R China; 4.Chinese Acad Sci, Shanghai Inst Mat Med, Drug Discovery & Design Ctr, Shanghai 201203, Peoples R China |
| 推荐引用方式 GB/T 7714 | Liu, Yanqing,Zhou, Enkun,Yu, Kunqian,et al. Discovery of a Novel CCR5 Antagonist Lead Compound Through Fragment Assembly[J]. MOLECULES,2008,13(10):2426-2441. |
| APA | Liu, Yanqing.,Zhou, Enkun.,Yu, Kunqian.,Zhu, Jin.,Zhang, Yu.,...&Jiang, Hualiang.(2008).Discovery of a Novel CCR5 Antagonist Lead Compound Through Fragment Assembly.MOLECULES,13(10),2426-2441. |
| MLA | Liu, Yanqing,et al."Discovery of a Novel CCR5 Antagonist Lead Compound Through Fragment Assembly".MOLECULES 13.10(2008):2426-2441. |
入库方式： OAI收割
来源：上海药物研究所
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