title: In silico identification of anti-cancer compounds and plants from traditional Chinese medicine database.
abstract: 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.
authors.affiliation: State Key Laboratory of Genetic Resources and Evolution, Kunming Institute of Zoology, Chinese Academy of Sciences, Kunming 650223, Yunnan, China.|Kunming College of Life Science, University of Chinese Academy of Sciences, Beijing 100049, 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, Yunnan, China.|Institute of Health Sciences, Anhui University, Hefei 230601, Anhui, 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, Yunnan, China.|Kunming College of Life Science, University of Chinese Academy of Sciences, Beijing 100049, China.
authors.forename: Fei-Fei
authors.initials: FF
authors.lastname: Han
authors.affiliation: State Key Laboratory of Genetic Resources and Evolution, Kunming Institute of Zoology, Chinese Academy of Sciences, Kunming 650223, Yunnan, China.|School of Life Sciences, University of Science and Technology of China, Hefei, Anhui 230027, 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, Yunnan, China.|Kunming College of Life Science, University of Chinese Academy of Sciences, Beijing 100049, 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, Yunnan, China.|Kunming College of Life Science, University of Chinese Academy of Sciences, Beijing 100049, 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, Yunnan, China.|Kunming College of Life Science, University of Chinese Academy of Sciences, Beijing 100049, China.
authors.forename: Qian
authors.initials: Q
authors.lastname: Wang
authors.affiliation: Kunming Biological Diversity Regional Center of Instruments, Kunming Institute of Zoology, Chinese Academy of Sciences, Kunming 650223, China.
authors.forename: Yue-Dong
authors.initials: YD
authors.lastname: Gao
authors.affiliation: State Key Laboratory of Genetic Resources and Evolution, Kunming Institute of Zoology, Chinese Academy of Sciences, Kunming 650223, Yunnan, China.|Kunming College of Life Science, University of Chinese Academy of Sciences, Beijing 100049, 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, Yunnan, China.|Kunming College of Life Science, University of Chinese Academy of Sciences, Beijing 100049, China.|KIZ-SU Joint Laboratory of Animal Models and Drug Development, College of Pharmaceutical Sciences, Soochow University, Kunming 650223, Yunnan, China.|Collaborative Innovation Center for Natural Products and Biological Drugs of Yunnan, Kunming 650223, Yunnan, China.
authors.forename: Jing-Fei
authors.initials: JF
authors.lastname: Huang
mesh_terms: D000972:Antineoplastic Agents, Phytogenic / Q000737:chemistry* / Q000145:classification; D003198:Computer Simulation; D057225:Data Mining / Q000706:statistics & numerical data*; D016208:Databases, Factual; D004365:Drugs, Chinese Herbal / Q000737:chemistry* / Q000145:classification; D006801:Humans; D008516:Medicine, Chinese Traditional; D009369:Neoplasms / Q000188:drug therapy; D010946:Plants, Medicinal / Q000737:chemistry* / Q000145:classification; D013329:Structure-Activity Relationship
chemical_list: D000972:Antineoplastic Agents, Phytogenic; D004365:Drugs, Chinese Herbal