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To clarify antitumor pharmacological mechanism of natural compound tryptanthrin by network pharmacology.
The drug-likeness of tryptanthrin molecule was evaluated through ADMETlab 2.0 database,the action targets of tryptanthrin were predicted through PharmMapper and Swiss TargetPrediction database, tumor disease targets were collected by OMIM and DisGeNET database, the potential protein targets of antitumor action of tryptanthrin were then screened out. Using STRING database and Cytoscape 3.7 to sequentially construct protein-protein interaction（PPI）networks and compound target pathway disease networks between protein targets. The GO functional enrichment analysis and KEGG pathway enrichment analysis were performed by DAVID database. AutoDock Vina 1.1.2 as a molecular docking method was used to analyze the interaction between tryptanthrin and the selected core target proteins. The gene expression profiling interactive analysis of the core targets was conducted with the existing clinical tumor database.
A total of 158 antitumor core targets of tryptanthrin were obtained by network pharmacological study, the biological processes of GO functional enrichment analysis had an association with inflammatory response, protein phosphorylation and intracellular signal transduction, etc. The cellular components were relatively close to cytosol, cytoplasm and macromolecular complex,etc. The molecular functions were associated with MAP kinase activity, ATP binding and enzyme binding, etc. The results of KEGG pathway enrichment analysis showed that pathways in cancer, PI3K-AKT signaling pathway, etc were the main pathway that tryptanthrin exerted its antitumor effect, it involved the core targets such as AKT1, PI3K, MAPK1, HSP90AA1,JAK2, NFKB1. The 5 core targets including AKT1, HSP90AA1, PI3K, JAK2, MAPK1 had good binding activities with tryptanthrin, all binding energy were less than -8.6 kcal·mol-1. The results of gene expression profiling interactive analysis of the core targets showed that all five core protein targets played important roles in occurrence and development of human tumor diseases.
Tryptanthrin exerted its anti-tumor effect through PI3K-AKT signaling pathway and others.
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| 科 Family | 属数 Number of genus | 种数 Number of species | 占总种数比例 Percentage of total species (%) | 属 Genus | 种数 Number of species | 占总种数比例 Percentage of total species (%) |
|---|---|---|---|---|---|---|
| 鹅膏菌科Amanitaceae | 2 | 11 | 5.26 | 鹅膏菌属 Amanita | 10 | 4.78 |
| 小菇科 Mycenaceae | 2 | 12 | 5.74 | 丝盖伞属 Inocybe | 5 | 2.39 |
| 多孔菌科 Polyporaceae | 8 | 14 | 6.70 | 蜡蘑属 Laccaria | 5 | 2.39 |
| 红菇科 Russulaceae | 3 | 23 | 11.00 | 小皮伞属 Marasmius | 6 | 2.87 |
| 小菇属 Mycena | 11 | 5.26 | ||||
| 光柄菇属 Pluteus | 5 | 2.39 | ||||
| 红菇属 Russula | 17 | 8.13 | ||||
| 栓菌属 Trametes | 5 | 2.39 |
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