Design, synthesis, biological evaluation, and comparative docking study of 1,2,4-triazolones as CB1 receptor selective antagonists
文献类型：期刊论文
| 作者 | Han, Shuang2; Zhang, Fei-Fei1; Xie, Xin1 ; Chen, Jian-Zhong2
|
| 刊名 | EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
 |
| 出版日期 | 2014-03-03 |
| 卷号 | 74页码:73-84 |
| 关键词 | Cannabinoid receptors Antagonist 1,2,4-Triazolone Scaffold hopping Homology model |
| ISSN号 | 0223-5234 |
| DOI | 10.1016/j.ejmech.2013.12.018 |
| 文献子类 | Article |
| 英文摘要 | Cannabinoids are potentially useful for the treatment of several diseases. In the present work, we report the syntheses and biological evaluations of 1,2,4-triazolone derivatives designed using a combined approach of scaffold hopping and pharmacophore-oriented method. These compounds exhibited interesting antagonistic activity to the cannabinoid CBI receptor. The preliminary structure activity relationships were further discussed. In addition, docking simulations were performed on the good bioactive compound 5c and the low potent compound 5d, respectively, on the basis of homology models of the CBI and CB2 receptors, which were constructed based on human beta 2-adrenoreceptor and optimized in a membrane environment by MD simulations. Calculation of the binding modes gave us insights into the structural requirements for improving the cannabinoid receptor bioactivity and selectivity. (C) 2013 Elsevier Masson SAS. All rights reserved. |
| WOS关键词 | BINDING MODE PREDICTION ; 2 INVERSE AGONISTS ; CANNABINOID RECEPTOR ; ENDOCANNABINOID SYSTEM ; MOLECULAR-DYNAMICS ; OSTEOCLAST INHIBITORS ; SR 144528 ; IN-VIVO ; DERIVATIVES ; POTENT |
| 资助项目 | National Natural Science Foundation of China[NSFC 30973637] ; Qianjiang talents project of Technology Office in Zhejiang Province[2010R10048] |
| WOS研究方向 | Pharmacology & Pharmacy |
| 语种 | 英语 |
| WOS记录号 | WOS:000333780800009 |
| 出版者 | ELSEVIER FRANCE-EDITIONS SCIENTIFIQUES MEDICALES ELSEVIER |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/277161]  |
| 专题 | 国家新药筛选中心 |
| 通讯作者 | Chen, Jian-Zhong |
| 作者单位 | 1.Chinese Acad Sci, Shanghai Inst Mat Medico, Natl Ctr Drug Screening, CAS Key Lab Receptor Res, Beijing 100864, Peoples R China 2.Zhejiang Univ, Coll Pharmaceut Sci, Hangzhou 310058, Zhejiang, Peoples R China; |
| 推荐引用方式 GB/T 7714 | Han, Shuang,Zhang, Fei-Fei,Xie, Xin,et al. Design, synthesis, biological evaluation, and comparative docking study of 1,2,4-triazolones as CB1 receptor selective antagonists[J]. EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY,2014,74:73-84. |
| APA | Han, Shuang,Zhang, Fei-Fei,Xie, Xin,&Chen, Jian-Zhong.(2014).Design, synthesis, biological evaluation, and comparative docking study of 1,2,4-triazolones as CB1 receptor selective antagonists.EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY,74,73-84. |
| MLA | Han, Shuang,et al."Design, synthesis, biological evaluation, and comparative docking study of 1,2,4-triazolones as CB1 receptor selective antagonists".EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY 74(2014):73-84. |
入库方式： OAI收割
来源：上海药物研究所
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