3D QSAR studies on ketoamides of human cathepsin K inhibitors based on two different alignment methods

doi:10.1016/j.ejmech.2009.11.010

	3D QSAR studies on ketoamides of human cathepsin K inhibitors based on two different alignment methods
	Pan, Xulin 1; Tan, Ninghua 1; Zeng, Guangzhi 1; Huang, Huoqiang 1,2; Yan, He 1,2
	2010-02-01
发表期刊	EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
ISSN	0223-5234
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
学科领域	Chemistry, Medicinal
DOI	10.1016/j.ejmech.2009.11.010
收录类别	SCI
语种	英语
WOS记录号	WOS:000274773300031
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
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.

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