Exploring the Mechanism of Danggui Shaoyao San in the treatment of Non-alcoholic Fatty Liver Disease: A Study based on Network Pharmacology and Molecular Docking

Abstract Background Non-alcoholic fatty liver disease (NAFLD), the most prevalent chronic liver disease in the world, has yet to identify a particular medicine for treatment. Danggui Shaoyao San (DSS), a traditional Chinese medicine formula, has steadily been employed to treat NAFLD in recent years. Methods The active ingredients of the DSS were screened from the Traditional Chinese Medicine Systems Pharmacology (TCMSP), and the candidate targets of the ingredients were collected through the PharmMapper platform. NAFLD-related targets were acquired from NCBI, DisGeNet, Genecards databases. Venn diagram was used to identify possible DSS drug strategies in the treatment of NAFLD. Active ingredients - potential therapeutic targets network constructed in Cytoscape. The STRING database provides PPI networks. Metascape was used to evaluate targets using Gene Ontology (GO) and the Kyoto Encyclopedia of Genes and Genomes (KEGG). Finally, molecular docking simulations were performed using Pymol 2.4.0, AutoDuck Tools 1.5.6 and LigPlot 2.2.4 software to assess the affinity of key ingredients and targets. Results 51 compounds were screened in the DSS, including paeoniflorin, poric acid A and poric acid B. There are a total of 38 cross-targets between herbs and NAFLD. PPI network analysis identified AKT1, ALB, PPARG, and CASP3 as priority targets. GO analysis focused on vesicle lumen, nutrition levels, and nitrous-oxide synthase regulator activity. DSS may have therapeutic benefits via the pathways in cancer,foxo signaling pathway,IL-17 signaling pathway, Th17 cell differentiation, PI3K-Akt signaling pathway according to KEGG analysis. Sitosterol and β- sitosterol were proven to be true promising compounds with excellent affinity in the final molecular docking. Conclusions DSS entails a number of components, targets, and routes, and it provides novel therapy and preventative alternatives for NAFLD.