Network Pharmacology, Molecular Docking, Molecular Dynamics to Explore the Mechanism of Danggui Shaoyao Powder for Hepatic Encephalopathy.

Background: Patients with hepatic encephalopathy (HE) have many triggers and a high mortality rate. The protective effect of existing therapeutic drugs on the liver is weak. We found that Danggui Shaoyao Powder can improve the symptoms of HE and may have a better liver protection effect. And the mechanism of it is unclear.

Objective: The research explores the mechanism of Danggui Shaoyao Powder for the treatment of HE through network pharmacology, molecular docking and molecular dynamics.

Methods: Targets of Danggui Shaoyao Powder were screened from Traditional Chinese Medicine System Pharmacology Platform (TCMSP), SwissTargetPrediction, and Uniport. GeneCards was used to gain targets of HE. Further, core targets and ingredients were screened by protein-protein interaction network (PPI) and herbs-compounds-targets network. Gene Ontology (GO), and Kyoto Encyclopedia of Genes and Genomes (KEGG) enrichment analysis were completed to screen relative sites and signaling pathways. Molecular docking and dynamics were used to show the stability of ligand-receptor complexes.

Results: IL6, SRC and kaempferol, beta-sitosterol were screened as the top two core targets and ingredients. Dendrites, dendritic trees, and membrane sides were defined as the main sites of action. Core signaling pathways were screened such as: PI3K-Akt and MAPK. Molecular docking shows well-defined binding sites and the stability of the binding is demonstrated by molecular dynamics.

Conclusion: Through this study, Danggui Shaoyao Powder may act on IL6, SRC, and other targets through ingredients such as kaempferol and beat-sitosterol and regulate signaling pathways such as PI3K-Akt, MAPK and NF-κB to the treatment of HE.