Exploring the mechanism of SLXG for treating nonalcoholic fatty liver disease based on network pharmacology and molecular docking

Abstract

Background: The Shugan Lidan Decoction and Chaihu Shugan formula are traditional Chinese medicine formulas for treating liver diseases, with a history of over a 1000 years. By comprehensively improving 2 traditional Chinese medicinal formulas, Shugan Lidan Xiaoshi Granules (SLXG) has been developed for the treatment of nonalcoholic fatty liver disease (NAFLD) and other liver-related metabolic diseases. Methods: First, the effective active ingredients and targets of SLXG were determined using the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform database. The treatment targets for NAFLD were identified using the GeneCards, OMIM, and CTD databases, and the intersection of the decoction and disease targets was obtained. The intersection targets were then subjected to protein-protein interaction network analysis, Kyoto encyclopedia of genes and genomes (KEGG) enrichment analysis, and gene ontology enrichment analysis. KEGG enrichment analysis revealed enrichment of the NAFLD pathway. Molecular docking was performed to validate the binding between the crucial targets enriched in this pathway and the corresponding active ingredients in SLXG. Results: A total of 219 disease intersection genes related to NAFLD were identified from the GeneCards, OMIM, and CTD databases, and 239 non-duplicated drug targets were obtained from the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform database. A total of 24 intersection target genes were obtained from both drug- and disease-related databases, with 6 genes enriched in the KEGG NAFLD pathway. Molecular docking results showed that the 13 gene-active ingredient bindings had a binding energy of less than -6.5. Conclusion: The use of network pharmacology and molecular docking technology has revealed the mechanism of action of SLXG in NAFLD treatment, thus laying a theoretical foundation for the clinical application of SLXG in NAFLD therapy.