Potent and novel 11 beta-HSD1 inhibitors identified from shape and docking based virtual screening
文献类型：期刊论文
| 作者 | Xia, Guangxin1,2; Xue, Mengzhu2; Liu, Lin1; Yu, Jianxin1; Liu, Haiyan1; Li, Ping1; Wang, Jianfa1; Li, Yanlian2; Xiong, Bing2 ; Shen, Jingkang1,2
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| 刊名 | BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
 |
| 出版日期 | 2011-10-01 |
| 卷号 | 21期号:19页码:5739-5744 |
| 关键词 | 11 beta-HSD1 inhibitor Virtual screening Docking Shape similarity |
| ISSN号 | 0960-894X |
| DOI | 10.1016/j.bmcl.2011.08.019 |
| 文献子类 | Article |
| 英文摘要 | Several potent and novel 11 beta-hydroxysteroid dehydrogenase 1 (11 beta-HSD1) inhibitors were discovered from in silico screening the commercially available Maybridge database. Among them, seven hit compounds showed good affinity, with IC(50) values lower than 100 nM and the best one 3.7 nM. To select the lead for further optimization, computational ADME/T prediction, the CYP3A4 inhibition and 11 beta-HSD1 over 11 beta-HSD2 selectivity test were also performed. Taking all of the above factors into consideration, two promising compounds were selected as lead structures for further development. The employed hierarchical virtual screening protocol not only demonstrates its efficiency, but also provides novel and selective compounds for developing 11 beta-HSD1 inhibitors to protect against metabolic syndrome. (C) 2011 Elsevier Ltd. All rights reserved. |
| WOS关键词 | 11-BETA-HYDROXYSTEROID DEHYDROGENASE TYPE-1 ; METABOLIC SYNDROME ; SELECTIVE INHIBITORS ; DISCOVERY ; DISEASE ; DRUGS |
| 资助项目 | Shanghai Postdoctoral Sustentation Fund[07R214213] ; State Key Program of Basic Research of China[009CB918502] |
| WOS研究方向 | Pharmacology & Pharmacy ; Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000294714400016 |
| 出版者 | PERGAMON-ELSEVIER SCIENCE LTD |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/278394]  |
| 专题 | 药物化学研究室 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 | Xiong, Bing |
| 作者单位 | 1.Shanghai Pharmaceut Holding Co Ltd, Cent Res Inst, Shanghai 201203, Peoples R China; 2.Chinese Acad Sci, Shanghai Inst Mat Med, State Key Lab Drug Res, Shanghai 201203, Peoples R China |
| 推荐引用方式 GB/T 7714 | Xia, Guangxin,Xue, Mengzhu,Liu, Lin,et al. Potent and novel 11 beta-HSD1 inhibitors identified from shape and docking based virtual screening[J]. BIOORGANIC & MEDICINAL CHEMISTRY LETTERS,2011,21(19):5739-5744. |
| APA | Xia, Guangxin.,Xue, Mengzhu.,Liu, Lin.,Yu, Jianxin.,Liu, Haiyan.,...&Shen, Jingkang.(2011).Potent and novel 11 beta-HSD1 inhibitors identified from shape and docking based virtual screening.BIOORGANIC & MEDICINAL CHEMISTRY LETTERS,21(19),5739-5744. |
| MLA | Xia, Guangxin,et al."Potent and novel 11 beta-HSD1 inhibitors identified from shape and docking based virtual screening".BIOORGANIC & MEDICINAL CHEMISTRY LETTERS 21.19(2011):5739-5744. |
入库方式： OAI收割
来源：上海药物研究所
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