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题名: 3D QSAR studies on ketoamides of human cathepsin K inhibitors based on two different alignment methods
作者: Pan, Xulin1; Tan, Ninghua1; Zeng, Guangzhi1; Huang, Huoqiang1, 2; Yan, He1, 2
刊名: EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
关键词: Cathepsin K ; CoMFA ; CoMSIA ; Ketoamides
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.
出版日期: 2010-02-01
卷号: 45, 期号:2, 页码:667-681
DOI标识: 10.1016/j.ejmech.2009.11.010
语种: 英语
ISSN号: 0223-5234
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内容类型: 期刊论文
URI标识: http://ir.kib.ac.cn/handle/151853/4984
Appears in Collections:植物化学与西部植物资源持续利用国家重点实验室_期刊论文

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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

Recommended Citation:
Pan, XL; Tan, NH; Zeng, GZ; Huang, HQ; Yan, H.3D QSAR studies on ketoamides of human cathepsin K inhibitors based on two different alignment methods,EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY,2010,45(2):667-681
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