QQ客服 官方微博 反馈留言

	Molecular docking and 3d-qsar on maleimide derivatives as glycogen synthase kinase-3 beta inhibitors
	Wei Zhuo1; Zhang Huai2; Cui Wei1; Ji Ming-Juan1
刊名	Acta physico-chimica sinica
	2009-05-01
卷号	25期号:5页码:890-896
关键词	Gsk-3 beta 3d-qsar Comfa Comsia Molecular docking
ISSN号	1000-6818
DOI	10.3866/pku.whxb20090409
通讯作者	Ji ming-juan(jmj@gucas.ac.cn)
英文摘要	Molecular docking and three-dimensional quantitative structure-activity relationship (3d-qsar) approaches were used to characterize the binding features of two different series of maleimide glycogen synthase kinase-3 beta (gsk-3 beta) inhibitors, 3-(indol-3-yl)-4-(1h-indazol-3-yl) maleimides and 3-(benzofuran-3-yl)-4-(indol-3-yl) maleimides. first, molecular docking was applied to characterize the binding modes and interactions between ligands and gsk-3 beta. a comparative molecular field analysis (comfa) and comparative molecular similarity indice analysis (comsia) were then employed to develop 3d-qsar models of 48 compounds. the excellent predictive capability of these 3d-qsar models were validated by a satisfactory correlation coefficient using leave-one-out cross-validation q(2) values (q(2) values were 0.669 and 0.683 for comfa and comsia, respectively). satisfactory predictions on externally tested compounds also validated the models. using the 3d-qsar models, 9 molecules were designed with predicted good binding affinities in terms of molecular docking score and they also had good predicted values for inhibition.
WOS关键词	ITERATIVE PARTIAL EQUALIZATION ; ORBITAL ELECTRONEGATIVITY ; PROTEIN-KINASE ; FIELD ANALYSIS ; BIOLOGICAL-ACTIVITY ; GSK-3 INHIBITORS ; POTENT ; COMFA ; EXPRESSION ; DISCOVERY
WOS研究方向	Chemistry
WOS类目	Chemistry, Physical
语种	英语
出版者	PEKING UNIV PRESS
WOS记录号	WOS:000266221400013
内容类型	期刊论文
URI标识	http://www.corc.org.cn/handle/1471x/2396642
专题	中国科学院大学
通讯作者	Ji Ming-Juan
作者单位	1.Chinese Acad Sci, Grad Univ, Coll Chem & Chem Engn, Beijing 100049, Peoples R China 2.Chinese Acad Sci, Grad Univ, Lab Computat Geodynam, Beijing 100049, Peoples R China
推荐引用方式 GB/T 7714	Wei Zhuo,Zhang Huai,Cui Wei,et al. Molecular docking and 3d-qsar on maleimide derivatives as glycogen synthase kinase-3 beta inhibitors[J]. Acta physico-chimica sinica,2009,25(5):890-896.
APA	Wei Zhuo,Zhang Huai,Cui Wei,&Ji Ming-Juan.(2009).Molecular docking and 3d-qsar on maleimide derivatives as glycogen synthase kinase-3 beta inhibitors.Acta physico-chimica sinica,25(5),890-896.
MLA	Wei Zhuo,et al."Molecular docking and 3d-qsar on maleimide derivatives as glycogen synthase kinase-3 beta inhibitors".Acta physico-chimica sinica 25.5(2009):890-896.

个性服务

查看访问统计

相关权益政策

暂无数据

收藏/分享

除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。