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.

Abstract

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