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学科主题: 物理化学
题名: Exploring the structure requirement for KC theta inhibitory activity of pyridinecarbonitrile derivatives: an in silico analysis
作者: Li, Yan1;  Hao, Ming1;  Ren, Hong2, 3;  Zhang, Shuwei1;  Wang, Xia4;  Ma, Ming4;  Li, Guohui3;  Yang, Ling5
通讯作者: LiYan
关键词: Protein kinase C theta ;  CoMFA ;  CoMSIA ;  3D-QSAR ;  Molecular docking ;  Molecular dynamics
刊名: JOURNAL OF MOLECULAR GRAPHICS & MODELLING
发表日期: 2012-04-01
DOI: 10.1016/j.jmgm.2011.12.010
卷: 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
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.
关键词[WOS]: KINASE-C-THETA ;  PKC-THETA ;  MOLECULAR-DYNAMICS ;  SKELETAL-MUSCLE ;  PREDICTION ;  FAMILY ;  SERIES ;  MEMBER ;  CELLS ;  OPTIMIZATION
语种: 英语
WOS记录号: WOS:000301804900009
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/118415
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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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

Recommended Citation:
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.
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