The identification and molecular mechanism of anti-stroke traditional Chinese medicinal compounds
文献类型：期刊论文
| 作者 | Liu JQ1,2; Dai SX1,2; Li GH[*]1,2; Huang JH[*]1,2,4,5,6; Zhang JJ1,2; Guo YC1; Li WX1,3 |
| 刊名 | SCIENTIFIC REPORTS
 |
| 出版日期 | 2017 |
| 卷号 | 7期号:X页码:e41406 |
| 通讯作者 | ligonghua@mail.kiz. ac.cn ; huangjf@mail.kiz.ac.cn |
| 英文摘要 | Stroke is a worldwide epidemic disease with high morbidity and mortality. The continuously exploration of anti-stroke medicines and molecular mechanism has a long way to go. In this study, in order to screen candidate anti-stroke compounds, more than 60000 compounds from traditional Chinese medicine (TCM) database were computationally analyzed then docked to the 15 known anti-stroke targets. 192 anti-stroke plants for clinical therapy and 51 current anti-stroke drugs were used to validate docking results. Totally 2355 candidate anti-stroke compounds were obtained. Among these compounds, 19 compounds are structurally identical with 16 existing drugs in which part of them have been used for anti-stroke treatment. Furthermore, these candidate compounds were significantly enriched in anti-stroke plants. Based on the above results, the compound-target-plant network was constructed. The network reveals the potential molecular mechanism of anti-stroke for these compounds. Most of candidate compounds and anti-stroke plants are tended to interact with target NOS3, PSD-95 and PDE5A. Finally, using ADMET filter, we identified 35 anti-stroke compounds with favorable properties. The 35 candidate anti-stroke compounds offer an opportunity to develop new anti-stroke drugs and will improve the research on molecular mechanism of anti-stroke. |
| 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 (No. 31401142 to S.X.D. and NO. 31401137 to G.H.L.). |
| 语种 | 英语 |
| 源URL | [http://159.226.149.26:8080/handle/152453/10834]  |
| 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, 650223, China 2.Kunming College of Life Science, University of Chinese Academy of Sciences, Kunming, 650204, China 3.Institute of Health Sciences, Anhui University, Hefei, 230601, China 4.Chinese University of Hong Kong Joint Research Center for Bio-resources and Human Disease Mechanisms, Kunming, 650223, China 5.KIZ-SU Joint Laboratory of Animal Models and Drug Development, College of Pharmaceutical Sciences, Soochow University, Kunming, 650223, China 6.Kunming Biological Diversity Regional Center of Instruments, Kunming Institute of Zoology, Chinese Academy of Sciences, Kunming, 650223, China |
| 推荐引用方式 GB/T 7714 | Liu JQ,Dai SX,Li GH[*],et al. The identification and molecular mechanism of anti-stroke traditional Chinese medicinal compounds[J]. SCIENTIFIC REPORTS,2017,7(X):e41406. |
| APA | Liu JQ.,Dai SX.,Li GH[*].,Huang JH[*].,Zhang JJ.,...&Li WX.(2017).The identification and molecular mechanism of anti-stroke traditional Chinese medicinal compounds.SCIENTIFIC REPORTS,7(X),e41406. |
| MLA | Liu JQ,et al."The identification and molecular mechanism of anti-stroke traditional Chinese medicinal compounds".SCIENTIFIC REPORTS 7.X(2017):e41406. |
入库方式： OAI收割
来源：昆明动物研究所
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