Investigation of the Potential Mechanism of Danggui Shaoyao San for the Treatment of Non-alcoholic Fatty Liver Disease (NAFLD) with Network Pharmacology and Molecular Docking

Background: Danggui Shaoyao San (DSS) is a well-known herbal formula, which has been widely used in the treatment of non-alcoholic fatty liver disease (NAFLD). However, the potential mechanisms of DSS for NAFLD remain unknown.

Objective: Our study aims to explore the active components and potential molecular mechanisms of DSS for the treatment of NAFLD.

Methods: In this study, network pharmacology and molecular docking were performed to predict the active ingredients, potential targets and molecular mechanisms of DSS for the treatment of NAFLD.

Results: The 28 active components and 27 potential targets of DSS associated with NAFLD were identified, and five components most closely associated with NAFLD were beta-sitosterol, kaempferol, hederagenin, 3β-acetoxyatractylone, and sitosterol. DSS was involved in regulating pathways in cancer, AGE-RAGE signalling pathway in diabetic complications, IL-17 signalling pathway, NAFLD, hepatitis B, apoptosis, and hepatitis C. Additionally, IL-6, Caspase 3, RELA, PTGS2, and JUN might be the potential targets of DSS for NAFLD treatment. In addition, the results of molecular docking indicated that kaempferol and beta-sitosterol compounds could bind to the important targets.

Conclusion: Our study systematically investigated the potential molecular mechanism of DSS for the treatment of NAFLD, which would potentially provide a new clinical approach for NAFLD.