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10.1038/srep25462

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suck abstract from ncbi


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pmid27145869
      Sci+Rep 2016 ; 6 (ä): 25462
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  • In silico identification of anti-cancer compounds and plants from traditional Chinese medicine database #MMPMID27145869
  • Dai SX ; Li WX ; Han FF ; Guo YC ; Zheng JJ ; Liu JQ ; Wang Q ; Gao YD ; Li GH ; Huang JF
  • Sci Rep 2016[May]; 6 (ä): 25462 PMID27145869 show ga
  • There is a constant demand to develop new, effective, and affordable anti-cancer drugs. The traditional Chinese medicine (TCM) is a valuable and alternative resource for identifying novel anti-cancer agents. In this study, we aim to identify the anti-cancer compounds and plants from the TCM database by using cheminformatics. We first predicted 5278 anti-cancer compounds from TCM database. The top 346 compounds were highly potent active in the 60 cell lines test. Similarity analysis revealed that 75% of the 5278 compounds are highly similar to the approved anti-cancer drugs. Based on the predicted anti-cancer compounds, we identified 57 anti-cancer plants by activity enrichment. The identified plants are widely distributed in 46 genera and 28 families, which broadens the scope of the anti-cancer drug screening. Finally, we constructed a network of predicted anti-cancer plants and approved drugs based on the above results. The network highlighted the supportive role of the predicted plant in the development of anti-cancer drug and suggested different molecular anti-cancer mechanisms of the plants. Our study suggests that the predicted compounds and plants from TCM database offer an attractive starting point and a broader scope to mine for potential anti-cancer agents.
  • |*Databases, Factual [MESH]
  • |Antineoplastic Agents, Phytogenic/*chemistry/classification [MESH]
  • |Computer Simulation [MESH]
  • |Data Mining/*statistics & numerical data [MESH]
  • |Drugs, Chinese Herbal/*chemistry/classification [MESH]
  • |Humans [MESH]
  • |Medicine, Chinese Traditional [MESH]
  • |Neoplasms/drug therapy [MESH]
  • |Plants, Medicinal/*chemistry/classification [MESH]


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