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学科主题物理化学
Exploring the structure requirement for KC theta inhibitory activity of pyridinecarbonitrile derivatives: an in silico analysis
Li, Yan1; Hao, Ming1; Ren, Hong2,3; Zhang, Shuwei1; Wang, Xia4; Ma, Ming4; Li, Guohui3; Yang, Ling5; LiYan
关键词Protein Kinase c Theta Comfa Comsia 3d-qsar Molecular Docking Molecular Dynamics
刊名JOURNAL OF MOLECULAR GRAPHICS & MODELLING
2012-04-01
ISSN1093-3263
DOI10.1016/j.jmgm.2011.12.010
34页:76-88
收录类别SCI
文章类型Article
部门归属11;18
项目归属1106;1806
产权排名3,3
WOS标题词Science & Technology ; Life Sciences & Biomedicine ; Technology ; Physical Sciences
类目[WOS]Biochemical Research Methods ; Biochemistry & Molecular Biology ; Computer Science, Interdisciplinary Applications ; Crystallography ; Mathematical & Computational Biology
研究领域[WOS]Biochemistry & Molecular Biology ; Computer Science ; Crystallography ; Mathematical & Computational Biology
关键词[WOS]KINASE-C-THETA ; PKC-THETA ; MOLECULAR-DYNAMICS ; SKELETAL-MUSCLE ; PREDICTION ; FAMILY ; SERIES ; MEMBER ; CELLS ; OPTIMIZATION
英文摘要Presently, an in silico modeling was carried out on a large series of 263 PKCO inhibitors using 3D-QSAR, molecular docking and molecular dynamics (MD) simulations for the first time. Based on different alignment rules, several computational models were established with their statistical results compared. The resultant models derived from the database alignment exhibit satisfying internal and external predictive capabilities with q(2) of 0.503, 0.616 and r(pred)(2) of 0.568, 0.602 for CoMFA and CoMSIA, respectively. The consistency of conclusion among 3D contour maps of CoMFA and CoMSIA, molecular docking and molecular dynamics proves the reliability of the developed models. The analysis of the 3D contour plots permits interesting conclusions about the effects of different substituent groups at different positions of the common scaffold. In addition, Leu461 and Asn509 have been identified as the key amino acid residues to form H-bond interaction with the ligand compound. The developed models will provide a clue to the design of novel PKC theta inhibitors. (C) 2012 Elsevier Inc. All rights reserved.
语种英语
WOS记录号WOS:000301804900009
引用统计
被引频次:1[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/118415
专题中国科学院大连化学物理研究所
通讯作者LiYan
作者单位1.Dalian Univ Technol, Dept Mat Sci & Chem Engn, Dalian 116023, Liaoning, Peoples R China
2.Shandong Univ, Qi Lu Hosp, Sch Med, Dept Ophthalmol, Jinan 250012, Peoples R China
3.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Lab Mol Modeling & Design, Dalian 116023, Peoples R China
4.NW A&F Univ, Ctr Bioinformat, Yangling 712100, Shaanxi, Peoples R China
5.Chinese Acad Sci, Dalian Inst Chem Phys, Grad Sch, Lab Pharmaceut Resource Discovery, Dalian 116023, Liaoning, Peoples R China
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GB/T 7714
Li, Yan,Hao, Ming,Ren, Hong,et al. Exploring the structure requirement for KC theta inhibitory activity of pyridinecarbonitrile derivatives: an in silico analysis[J]. JOURNAL OF MOLECULAR GRAPHICS & MODELLING,2012,34:76-88.
APA Li, Yan.,Hao, Ming.,Ren, Hong.,Zhang, Shuwei.,Wang, Xia.,...&LiYan.(2012).Exploring the structure requirement for KC theta inhibitory activity of pyridinecarbonitrile derivatives: an in silico analysis.JOURNAL OF MOLECULAR GRAPHICS & MODELLING,34,76-88.
MLA Li, Yan,et al."Exploring the structure requirement for KC theta inhibitory activity of pyridinecarbonitrile derivatives: an in silico analysis".JOURNAL OF MOLECULAR GRAPHICS & MODELLING 34(2012):76-88.
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