Anticancer mechanism of ailanthone via reverse molecular docking and network pharmacological technology / 中草药

ABSTRACT

Objective A “Compound-Target-Pathway-Disease” network of the anticancer effect of ailanthone was built through reverse molecular docking and network pharmacological technology to explore the underlying mechanism. Methods Ailanthone was submitted to PharmMapper and Kyoto Encyclopedia of Genes and Genomes (KEGG) bioinformatics software to predict the target proteins and related pathways respectively. The network of “Compound-Target-Pathway-Disease” was constructed and analyzed by using Cytoscape software. Results Data analysis showed that there were 102 potential targets of ailanthone for human target proteins, and 17 pathways are associated with tumors. Ailanthone played an anticancer role by acting MAP2K1, PI3KR1, EGFR, GRB2, MDM2, MET and other target genes, respectively. Among them, 18, 14, and 11 target genes were respectively enriched in pathways in cancer, proteoglycans cancer and prostate cancer pathway, and six target protein genes were enriched separately in the glioma, melanoma, endometrial cancer and non-small cell lung cancer pathways through regulating signaling pathways such as Cytokine-cytokine receptor interaction, PI3K-Akt signaling pathway, and PPAR signaling pathway. Conclusion Research suggests that ailanthone can be considered as a promising new potential drug for the treatment of some cancers such as prostate cancer, non-small cell lung cancer, glioma and melanoma, which also provides theoretical support for the research on the target of ailanthone in the treatment of cancer, pharmacological activity and clinical application.