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题目:: In silico identification of anti-cancer compounds and plants from traditional Chinese medicine database.
作者:: Dai(Shao-Xing),Li(Wen-Xing),Han(Fei-Fei),Guo(Yi-Cheng),Zheng(Jun-Juan),Liu(Jia-Qian),Wang(Qian),Gao(Yue-Dong),Li(Gong-Hua),Huang(Jing-Fei)
状态:: 发布时间2016-05-05 , 更新时间 2016-05-20
期刊:: Sci Rep
摘要:: 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.
语言:: eng
DOI:

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