3D QSAR studies on ketoamides of human cathepsin K inhibitors based on two different alignment methods
文献类型：期刊论文
| 作者 | Pan, Xulin1; Tan, Ninghua1; Zeng, Guangzhi1; Huang, Huoqiang1,2; Yan, He1,2 |
| 刊名 | EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
 |
| 出版日期 | 2010-02-01 |
| 卷号 | 45期号:2页码:667-681 |
| 关键词 | Cathepsin k Comfa Comsia Ketoamides |
| ISSN号 | 0223-5234 |
| DOI | 10.1016/j.ejmech.2009.11.010 |
| 文献子类 | Article |
| 英文摘要 | Comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) were performed on 64 ketoamides as human cathepsin K (CatK) inhibitors, using ROCS ligand-based alignment and receptor-based alignment. Results generated from the ligand-based model were found to be superior to those obtained by the receptor-based model. CoMFA and CoMSIA field distributions are in good agreement with the structural characteristics of the binding groove of CatK, suggesting moderate substitutes at the P1, P2, P3 and P1' may favor the inhibitory activity of ketoamides. These results provide useful information in understanding the structural and chemical features of CatK in designing and finding novel potential CatK inhibitors as osteoporosis therapeutic agents. (C) 2009 Elsevier Masson SAS. All rights reserved. |
| 学科主题 | Chemistry, Medicinal |
| WOS关键词 | GENETIC ALGORITHM ; BONE-RESORPTION ; POTENT ; SCAFFOLD ; DOCKING ; DESIGN ; P-1' |
| WOS研究方向 | Pharmacology & Pharmacy |
| 语种 | 英语 |
| WOS记录号 | WOS:000274773300031 |
| 资助机构 | National Natural Science Foundation of China [30725048]; National Basic Research Program of China [2009 CB522300]; Fund of State Key Laboratory of Phytochemistry and Plant Resources in West China ; Kunming Institute of Botany ; Chinese Academy Sciences |
| 公开日期 | 2012-03-21 |
| 源URL | [http://ir.kib.ac.cn:8080/handle/151853/4984]  |
| 专题 | 昆明植物研究所_植物化学与西部植物资源持续利用国家重点实验室 |
| 作者单位 | 1.Chinese Acad Sci, State Key Lab Phytochem & Plant Resources W China, Kunming Inst Bot, Kunming 650204, Peoples R China 2.Chinese Acad Sci, Grad Sch, Beijing 10049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Pan, Xulin,Tan, Ninghua,Zeng, Guangzhi,et al. 3D QSAR studies on ketoamides of human cathepsin K inhibitors based on two different alignment methods[J]. EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY,2010,45(2):667-681. |
| APA | Pan, Xulin,Tan, Ninghua,Zeng, Guangzhi,Huang, Huoqiang,&Yan, He.(2010).3D QSAR studies on ketoamides of human cathepsin K inhibitors based on two different alignment methods.EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY,45(2),667-681. |
| MLA | Pan, Xulin,et al."3D QSAR studies on ketoamides of human cathepsin K inhibitors based on two different alignment methods".EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY 45.2(2010):667-681. |
入库方式： OAI收割
来源：昆明植物研究所
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