Exploring the structure requirement for KC theta inhibitory activity of pyridinecarbonitrile derivatives: an in silico analysis
文献类型：期刊论文
| 作者 | Li, Yan1; Hao, Ming1; Ren, Hong2,3; Zhang, Shuwei1; Wang, Xia4; Ma, Ming4; Li, Guohui3; Yang, Ling5 |
| 刊名 | journal of molecular graphics & modelling
 |
| 出版日期 | 2012-04-01 |
| 卷号 | 34页码:76-88 |
| 关键词 | Protein kinase C theta CoMFA CoMSIA 3D-QSAR Molecular docking Molecular dynamics |
| ISSN号 | 1093-3263 |
| 产权排序 | 3,3 |
| 通讯作者 | liyan |
| 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. |
| WOS标题词 | science & technology ; life sciences & biomedicine ; technology ; physical sciences |
| 学科主题 | 物理化学 |
| 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 |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000301804900009 |
| 公开日期 | 2013-10-11 |
| 源URL | [http://159.226.238.44/handle/321008/118415]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 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 |
| 推荐引用方式 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.,...&Yang, Ling.(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. |
入库方式： OAI收割
来源：大连化学物理研究所
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