Proteome-wide prediction of targets for aspirin: new insight into the molecular mechanism of aspirin

	Proteome-wide prediction of targets for aspirin: new insight into the molecular mechanism of aspirin
	Dai SX 1,2; Li WX 1,3; Li GH[]1,2; Huang JF[]1,2,4,5
刊名	PEERJ
	2016
卷号	4 期号:X 页码:e1791
关键词	Aspirin Binding site Cancer Cardiovascular disease Molecular docking Target
通讯作者	ligonghua@mail.kiz.ac.cn ; huangjf@mail.kiz.ac.cn
合作状况	其它
英文摘要	Besides its anti-inflammatory, analgesic and anti-pyretic properties, aspirin is used for the prevention of cardiovascular disease and various types of cancer. The multiple activities of aspirin likely involve several molecular targets and pathways rather than a single target. Therefore, systematic identification of these targets of aspirin can help us understand the underlying mechanisms of the activities. In this study, we identified 23 putative targets of aspirin in the human proteome by using binding pocket similarity detecting tool combination with molecular docking, free energy calculation and pathway analysis. These targets have diverse folds and are derived from different protein family. However, they have similar aspirin-binding pockets. The binding free energy with aspirin for newly identified targets is comparable to that for the primary targets. Pathway analysis revealed that the targets were enriched in several pathways such as vascular endothelial growth factor (VEGF) signaling, Fc epsilon RI signaling and arachidonic acid metabolism, which are strongly involved in inflammation, cardiovascular disease and cancer. Therefore, the predicted target profile of aspirin suggests a new explanation for the disease prevention ability of aspirin. Our findings provide a new insight of aspirin and its efficacy of disease prevention in a systematic and global view.
收录类别	SCI
资助信息	This work was supported by the National Basic Research Program of China (Grant No. 2013CB835100) and the National Natural Science Foundation of China (Grant No. 31401142 to D.S.X, NO. 31401137 to G.H.L and No. 31123005 to J.F.H). The funders had no role in study design, data collection and analysis, decision to publish, or preparation of the manuscript.
语种	英语
内容类型	期刊论文
源URL	[http://159.226.149.26:8080/handle/152453/9581]
专题	昆明动物研究所_结构生物信息学昆明动物研究所_遗传资源与进化国家重点实验室
作者单位	1.State Key Laboratory of Genetic Resources and Evolution, Kunming Institute of Zoology, Chinese Academy of Sciences, Kunming, Yunnan, China 2.Kunming College of Life Science, University of Chinese Academy of Sciences, Beijing, China 3.Institute of Health Sciences, Anhui University, Hefei, Anhui, China 4.KIZ-SU Joint Laboratory of Animal Models and Drug Development, College of Pharmaceutical Sciences, Soochow University, Kunming, Yunnan, China 5.Collaborative Innovation Center for Natural Products and Biological Drugs of Yunnan, Kunming, Yunnan, China
推荐引用方式 GB/T 7714	Dai SX,Li WX,Li GH[*],et al. Proteome-wide prediction of targets for aspirin: new insight into the molecular mechanism of aspirin[J]. PEERJ,2016,4(X):e1791.
APA	Dai SX,Li WX,Li GH[],&Huang JF[].(2016).Proteome-wide prediction of targets for aspirin: new insight into the molecular mechanism of aspirin.PEERJ,4(X),e1791.
MLA	Dai SX,et al."Proteome-wide prediction of targets for aspirin: new insight into the molecular mechanism of aspirin".PEERJ 4.X(2016):e1791.