Abstract
Today, herb medicines have become the major source for discovery of novel agents in countermining diseases. However, many of them are largely under-explored in pharmacology due to the limitation of current experimental approaches. Therefore, we proposed a computational framework in this study for network understanding of herb pharmacology via rapid identification of putative ingredient-target interactions in human structural proteome level. A marketing anti-cancer herb medicine in China, Yadanzi (Brucea javanica), was chosen for mechanistic study. Total 7,119 ingredient-target interactions were identified for thirteen Yadanzi active ingredients. Among them, about 29.5% were estimated to have better binding affinity than their corresponding marketing drug-target interactions. Further Bioinformatics analyses suggest that simultaneous manipulation of multiple proteins in the MAPK signaling pathway and the phosphorylation process of anti-apoptosis may largely answer for Yadanzi against non-small cell lung cancers. In summary, our strategy provides an efficient however economic solution for systematic understanding of herbs' power.
Highlights
Today, herb medicines have become the major source for discovery of novel agents in countermining diseases
We proposed a computational framework in this study for network understanding of herb pharmacology via rapid identification of putative ingredient-target interactions in human structural proteome level
Further Bioinformatics analyses suggest that simultaneous manipulation of multiple proteins in the MAPK signaling pathway and the phosphorylation process of anti-apoptosis may largely answer for Yadanzi against non-small cell lung cancers
Summary
Herb medicines have become the major source for discovery of novel agents in countermining diseases. The therapeutic effects of a herb medicine Yadanzi in NSCLC treatment have been evaluated in China by many clinical cases whatever they were applied alone or in combination with other anti-cancer drugs. The anti-cancer activities were speculated to involve the nuclear factor (erythroid-derived 2)-like 2 (NFE2L2)-mediated defense mechanism[16] and the activation and translocation of NF-kappaB into the nucleus[17] Bruceantin is another well-studied Yadanzi ingredient that has been tested by the University of Texas system Cancer Centre in 1982 and by the Eastern Cooperative Oncology Group in 1983 for Phase II trials in treating metastatic breast carcinoma and malignant melanoma respectively[18,19]. In this study, a computational framework was introduced, which followed the empirical pharmacology theory to systematically understand herb medicine’s anti-cancer activities
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