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

doi:10.1016/j.ejmech.2009.11.010

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	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
刊名	EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
	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
内容类型	期刊论文
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.