Mechanism of “Fructus Arctii–licorice” herb pair in treating oral-mucosa diseases based on bioinformatics–network pharmacology–molecular docking

Abstract

Abstract Backbround: “Fructus Arctii–licorice” herb pair is used in several formulas for oral-mucosa diseases, but the mechanism of action has not been studied. In this work, we investigated the mechanism of action of “Fructus Arctii–licorice” herb pair on the treatment of oral-mucosa diseases at the molecular level based on bioinformatics, network pharmacology, and molecular-docking techniques. Methods: The active ingredients of “Fructus Arctii–licorice” herb pair were screened and downloaded from the TCMSP database, and their target information was obtained. The gene chips of oral-mucosa diseases patients were obtained from the GEO database, and the differential genes were analyzed by GEO2R. The targets of oral-mucosa diseases were obtained by applying GeneCards, OMIM, and DrugBank databases, and the key targets of the “Fructus Arctii–licorice” herb pair to treat oral-mucosa diseases were obtained by taking the intersection of the three. The STRING platform was used for protein–protein interaction (PPI) network analysis to screen the core targets, the DAVID database was used for GO and KEGG pathway-enrichment analysis, and the molecular-docking technique was used to analyze the binding between the active ingredients of “Fructus Arctii–licorice” herb pair and the core targets. Results:“Fructus Arctii–licorice” herb pair for the treatment of oral-mucosa diseases involved 61 key targets, 251 gene functional information, and 78 signaling pathways. The core targets were MMP9, TNF, IL6, PTGS2, and STAT3, which functioned primarily through the AGE-RAGE, TNF, IL-17, PI3K-Akt, NF-κB, JAK-STAT, and other signaling pathways. Molecular-docking results showed that the top 10 active ingredients in the "drug-component-target-disease-pathway" network diagram had good binding ability to the core targets, among which MMP9-naringenin, IL6-glyasperin B, TNF-arctigenin, PTGS2-glabridin, and STAT3-liquiritigenin had the optimum docking effect. Conclusions:The results of this study provided a comprehensive explanation of the active ingredients, targets, and mechanisms of action of “Fructus Arctii–licorice” herb pair in treating oral-mucosa diseases. This pair primarily acted by modulating inflammatory, tumor, immune, and metabolic pathways and may provide directions for subsequent studies.