DICP OpenIR
Subject Area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
KeywordProtein Kinase c Theta Comfa Comsia 3d-qsar Molecular Docking Molecular Dynamics
Source PublicationJOURNAL OF MOLECULAR GRAPHICS & MODELLING
2012-04-01
ISSN1093-3263
DOI10.1016/j.jmgm.2011.12.010
Volume34Pages:76-88
Indexed BySCI
SubtypeArticle
Department11;18
Funding Project1106;1806
Contribution Rank3,3
WOS HeadingsScience & Technology ; Life Sciences & Biomedicine ; Technology ; Physical Sciences
WOS SubjectBiochemical Research Methods ; Biochemistry & Molecular Biology ; Computer Science, Interdisciplinary Applications ; Crystallography ; Mathematical & Computational Biology
WOS Research AreaBiochemistry & Molecular Biology ; Computer Science ; Crystallography ; Mathematical & Computational Biology
WOS KeywordKINASE-C-THETA ; PKC-THETA ; MOLECULAR-DYNAMICS ; SKELETAL-MUSCLE ; PREDICTION ; FAMILY ; SERIES ; MEMBER ; CELLS ; OPTIMIZATION
AbstractPresently, 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.
Language英语
WOS IDWOS:000301804900009
Citation statistics
Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/118415
Collection中国科学院大连化学物理研究所
Corresponding AuthorLiYan
Affiliation1.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
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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