UPLC-Q-Orbitrap HRMS Combined with Network Pharmacology to Analyze the Material Basis and Mechanism of Schisandrae chinensis in the Treatment of Non-alcoholic Fatty Liver
التفاصيل البيبلوغرافية
العنوان:
UPLC-Q-Orbitrap HRMS Combined with Network Pharmacology to Analyze the Material Basis and Mechanism of Schisandrae chinensis in the Treatment of Non-alcoholic Fatty Liver
Objective: UPLC-Q-Orbitrap HRMS, network pharmacology and molecular docking technology were used to explore the material basis and mechanism of Schisandrae chinensis (SC) in treating non-alcoholic fatty liver disease(NAFLD). Method: UPLC-Q-Orbitrap HRMS was used to identify the chemical components in SC. The Traditional Chinese Medicine System Pharmacology Database and Analysis Platform (TCMSP) and Swiss Target Prediction online platform were used to screen and predict the potential targets of the chemical composition of SC; GeneCards, CTD, OMIM, Dis-GeNET, GEO database were used to collect non-alcoholic fatty liver disease potential targets. String database and Cytoscape 3.7.1 software were used to construct a protein-protein interaction (PPI) network model; R-based bioconductor data package for gene ontology (GO) and KEGG pathway were used to analyse potential targets; Cytoscape 3.7.1 software were used to establish a "drug-key active ingredient-target-pathway" network. Finally, molecular docking was carried out to preliminarily verify the mechanism of SC in the treatment of NAFLD. Results: 50 components of SC were analyzed and identified, and 246 potential targets of SC in treating NAFLD were screened out. Through further analysis of network topology, 23 core components and 30 potential core targets were screened out, and enrichment analysis was carried out based on them. SC played a therapeutic role through the proteoglycans in cancer, endocrine resistance, Rap1 signaling pathway, VEGF signaling pathway, AGE-RAGE signaling pathway in diabetic complications and Estrogen signaling pathway. Molecular bonding results showed that the top 5 active ingredients, quercetin, kaempferol, schisandrin a, α-linolenic acid and schisandrol B, had good binding activities with the top 4 core targets, AKT1, HSP90AA1, SRC and MAPK1, and their binding free energies were all less than −5 kcal/mol. The docking conformation of the molecule was stable. Conclusion: SC may improve the symptoms of NAFLD by acting on lipid metabolism, oxidative stress, angiogenesis and inflammation related pathways and targets.
