Abstract:
OBJECTIVE Based on network pharmacology and molecular docking technology to study the effective material basis and mechanism of Xiehuo Xiaoying Recipe in the treatment of Graves diseases (GD).
METHODS The chemical composition and target set of Chinese medicinal materials of Xiehuo Xiaoying Recipe were collected through the database, and then the target set related to GD was searched. The "medicinal material-chemical composition-target" network and the "target protein-target protein" interaction (PPI) network of Xiehuo Xiaoying Recipe for the treatment of GD were constructed. KEGG and GO enrichment were carried out, to predict its mechanism, and conduct correlation analysis. Finally, the screened active ingredients were molecularly docked with key targets.
RESULTS 92 compounds of Xiehuo Xiaoying Recipe and 227 corresponding targets were obtained. PPI network screened out 18 core targets. 192 KEGG pathways were obtained (
P < 0.05), and GO function enrichment analysis yielded 2 385 GO entries (
P < 0.05), including 1 988 BP entries, 255 CC entries, and 142 MF entries. The Results of molecular docking showed that the core components of Xiehuo Xiaoying Recipe had good binding activities with potential key targets, and their affinity degrees were similar to those of the current drugs that might treat GD.
CONCLUSION This study reveals the relevant targets and metabolic pathways of Xiehuo Xiaoying Recipe, and provides a basis for further research on the effective material basis and mechanism of Xiehuo Xiaoying Recipe in the treatment of GD.