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
Source PublicationEUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
ISSN0223-5234
Volume43Issue:5Pages:925-938
AbstractThree-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.
Keyword3d-qsar Gold Comfa Comsia Checkpoint Kinase Weel
Subject AreaChemistry ; Medicinal
DOI10.1016/j.ejmech.2007.06.021
Indexed BySCI
Language英语
WOS Research AreaPharmacology & Pharmacy
WOS SubjectChemistry, Medicinal
WOS IDWOS:000256570800004
Citation statistics
Cited Times:16[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.kib.ac.cn/handle/151853/1875
Collection植物化学与西部植物资源持续利用国家重点实验室
Affiliation1.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
Recommended Citation
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.
Files in This Item: Download All
File Name/Size DocType Version Access License
201110180066.pdf(2704KB) 开放获取--View Download
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Yi, Ping]'s Articles
[Fang, Xin]'s Articles
[Qiu, Minghua]'s Articles
Baidu academic
Similar articles in Baidu academic
[Yi, Ping]'s Articles
[Fang, Xin]'s Articles
[Qiu, Minghua]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Yi, Ping]'s Articles
[Fang, Xin]'s Articles
[Qiu, Minghua]'s Articles
Terms of Use
No data!
Social Bookmark/Share
File name: 201110180066.pdf
Format: Adobe PDF
This file does not support browsing at this time
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.