Journal
MOLECULAR BIOSYSTEMS
Volume 10, Issue 7, Pages 1912-1917Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c4mb00105b
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Funding
- National Key Special Project of Science and Technology for Innovation Drugs [2012ZX09501001-004, 2013ZX09402202]
- Enterprise Academician Workstation of Jiangsu Province, PR China [BM2011027]
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Cancer is a complex disease, known medically as malignant neoplasm. Natural products (NPs) play a very important role in anticancer drug discovery and a large number of NPs have been proven to have potential anticancer effects. Compared with newly synthesized chemical compounds, NPs show a favorable profile in terms of their absorption and metabolism in the body with low toxicity. Searching for multi-target natural drugs can be regarded as a solution to improve therapeutic efficacy and safety. In this work, we collected 104 cancer-associated target proteins from the Protein Data Bank. Based on the Universal Natural Products Database, all of the NPs were docked to 104 cancer-associated target proteins. Then we explored the potential of NPs and several herbs in anticancer drug discovery by using a network-based multi-target computational approach. The NPs with the most potential for anticancer drug discovery and their indications were predicted based on a docking score-weighted prediction model. We also explored the interactions between NPs and cancer target proteins to find the pathological networks, potential drug candidates and new indications.
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