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
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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. |
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