3D-QSAR studies of Checkpoint Kinase Weel inhibitors based on molecular docking, CoMFA and CoMSIA
Yi, Ping1,2; Fang, Xin1,2; Qiu, Minghua1
2008-05-01
发表期刊EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
ISSN0223-5234
卷号43期号:5页码:925-938
摘要Three-dimensional quantitative structure-activity relationship (3D-QSAR) studies were performed on 97 4-phenylpyrrolo[3,4-c]-carbazole-1,3(2H,6H)-dione inhibitors, based on molecular docking scores obtained by using GOLD 3.1, comparative molecular field analysis (CoMFA) and comparative molecular similarity indices (CoMSIA). The docking results provided a reliable conformational alignment scheme for the 3D-QSAR model. Based on the docking conformations and alignments, highly predictive CoMFA and CoMSIA were obtained with cross-validated q(2) value of 0.828 and 0.796, respectively, and non-cross-validated partial least-squares (PLS) analysis with the optimum components of five showed a conventional r(2) of 0.962 and 0.949, respectively. The predictive ability was validated by compounds that were not included in the training set. Furthermore, the CoMFA and CoMSIA model plots were mapped back to the binding sites of Checkpoint Kinase Weel, to get a better understanding of vital interactions between the inhibitors and Weel kinase. As a result, we have identified some key features in the 4-phenylpyrrolo[3,4-c]carbazole-1,3(2H,6H)-diones responsible for the Weel inhibitory activity that may be used to design more potent 4-phenylpyrrolo[3,4-c]carbazole-1,3(2H,6H)-diones and predict their activity prior to synthesis. (C) 2007 Elsevier Masson SAS. All rights reserved.
关键词3d-qsar Gold Comfa Comsia Checkpoint Kinase Weel
学科领域Chemistry ; Medicinal
DOI10.1016/j.ejmech.2007.06.021
收录类别SCI
语种英语
WOS研究方向Pharmacology & Pharmacy
WOS类目Chemistry, Medicinal
WOS记录号WOS:000256570800004
引用统计
被引频次:16[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.kib.ac.cn/handle/151853/1875
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 100039, Peoples R China
推荐引用方式
GB/T 7714
Yi, Ping,Fang, Xin,Qiu, Minghua. 3D-QSAR studies of Checkpoint Kinase Weel inhibitors based on molecular docking, CoMFA and CoMSIA[J]. EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY,2008,43(5):925-938.
APA Yi, Ping,Fang, Xin,&Qiu, Minghua.(2008).3D-QSAR studies of Checkpoint Kinase Weel inhibitors based on molecular docking, CoMFA and CoMSIA.EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY,43(5),925-938.
MLA Yi, Ping,et al."3D-QSAR studies of Checkpoint Kinase Weel inhibitors based on molecular docking, CoMFA and CoMSIA".EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY 43.5(2008):925-938.
条目包含的文件
文件名称/大小 文献类型 版本类型 开放类型 使用许可
201110180066.pdf(2704KB) 开放获取--请求全文
个性服务
推荐该条目
保存到收藏夹
查看访问统计
导出为Endnote文件
谷歌学术
谷歌学术中相似的文章
[Yi, Ping]的文章
[Fang, Xin]的文章
[Qiu, Minghua]的文章
百度学术
百度学术中相似的文章
[Yi, Ping]的文章
[Fang, Xin]的文章
[Qiu, Minghua]的文章
必应学术
必应学术中相似的文章
[Yi, Ping]的文章
[Fang, Xin]的文章
[Qiu, Minghua]的文章
相关权益政策
暂无数据
收藏/分享
所有评论 (0)
暂无评论
 

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。