title: The identification and molecular mechanism of anti-stroke traditional Chinese medicinal compounds.
abstract: 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.
authors.affiliation: State Key Laboratory of Genetic Resources and Evolution, Kunming Institute of Zoology, Chinese Academy of Sciences, Kunming, 650223, China.|Kunming College of Life Science, University of Chinese Academy of Sciences, Kunming, 650204, China.
authors.forename: Jia-Qian
authors.initials: JQ
authors.lastname: Liu
authors.affiliation: State Key Laboratory of Genetic Resources and Evolution, Kunming Institute of Zoology, Chinese Academy of Sciences, Kunming, 650223, China.|Kunming College of Life Science, University of Chinese Academy of Sciences, Kunming, 650204, China.
authors.forename: Shao-Xing
authors.initials: SX
authors.lastname: Dai
authors.affiliation: State Key Laboratory of Genetic Resources and Evolution, Kunming Institute of Zoology, Chinese Academy of Sciences, Kunming, 650223, China.|Kunming College of Life Science, University of Chinese Academy of Sciences, Kunming, 650204, China.
authors.forename: Jun-Juan
authors.initials: JJ
authors.lastname: Zheng
authors.affiliation: State Key Laboratory of Genetic Resources and Evolution, Kunming Institute of Zoology, Chinese Academy of Sciences, Kunming, 650223, China.
authors.forename: Yi-Cheng
authors.initials: YC
authors.lastname: Guo
authors.affiliation: State Key Laboratory of Genetic Resources and Evolution, Kunming Institute of Zoology, Chinese Academy of Sciences, Kunming, 650223, China.|Institute of Health Sciences, Anhui University, Hefei, 230601, China.
authors.forename: Wen-Xing
authors.initials: WX
authors.lastname: Li
authors.affiliation: State Key Laboratory of Genetic Resources and Evolution, Kunming Institute of Zoology, Chinese Academy of Sciences, Kunming, 650223, China.|Kunming College of Life Science, University of Chinese Academy of Sciences, Kunming, 650204, China.
authors.forename: Gong-Hua
authors.initials: GH
authors.lastname: Li
authors.affiliation: State Key Laboratory of Genetic Resources and Evolution, Kunming Institute of Zoology, Chinese Academy of Sciences, Kunming, 650223, China.|Kunming College of Life Science, University of Chinese Academy of Sciences, Kunming, 650204, China.|Chinese University of Hong Kong Joint Research Center for Bio-resources and Human Disease Mechanisms, Kunming, 650223, China.|KIZ-SU Joint Laboratory of Animal Models and Drug Development, College of Pharmaceutical Sciences, Soochow University, Kunming, 650223, China.|Kunming Biological Diversity Regional Center of Instruments, Kunming Institute of Zoology, Chinese Academy of Sciences, Kunming, 650223, China.
authors.forename: Jing-Fei
authors.initials: JF
authors.lastname: Huang
mesh_terms: D004365:Drugs, Chinese Herbal / Q000737:chemistry / Q000627:therapeutic use*; D006801:Humans; D008516:Medicine, Chinese Traditional; D062105:Molecular Docking Simulation; D008517:Phytotherapy; D020521:Stroke / Q000188:drug therapy*
chemical_list: D004365:Drugs, Chinese Herbal