3D QSAR studies on ketoamides of human cathepsin K inhibitors based on two different alignment methods
Pan, Xulin1; Tan, Ninghua1; Zeng, Guangzhi1; Huang, Huoqiang1,2; Yan, He1,2
2010-02-01
发表期刊EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
ISSN0223-5234
卷号45期号:2页码:667-681
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.
关键词Cathepsin k Comfa Comsia Ketoamides
资助信息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
收录类别SCI
语种英语
引用统计
文献类型期刊论文
条目标识符http://ir.kib.ac.cn/handle/151853/4984
专题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
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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.
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