Network pharmacology combined with molecular docking simulations reveal the mechanism of action of Glycyrrhiza for treating pneumonia

Abstract

A well-established mechanism of action for managing pneumonia using Glycyrrhiza is unknown. Using network pharmacology and molecular docking simulations, we investigated the mechanism of action of Glycyrrhiza against pneumonia. To identify the targets of the active components of Glycyrrhiza from the Traditional Chinese Medicine Systems Pharmacology database, oral bioavailability and drug likeness were utilized as indicators. Pneumonia-associated genes were identified and screened from the databases. Integrated analysis was conducted to elucidate the relationship between the active components of Glycyrrhiza and intersecting genes; a comprehensive Glycyrrhiza active component-target gene relationship map was constructed. Intersecting genes underwent Gene Ontology and Kyoto Encyclopedia of Genes and Genomes pathway enrichment analyses to examine their biological functions. A protein–protein interaction network map was constructed to identify hub genes. Molecular docking simulations were performed to investigate binding interactions between hub genes and their corresponding active components. Of the 96 overlapping genes, topological analysis revealed 10 hub genes. Glycyrrhiza exerts therapeutic effects through a multi-target and multipathway approach, suggesting a synergistic treatment for pneumonia. MAPK14 showed a favorable binding affinity with most of the active compounds, indicating that MAPK14 and related compounds in Glycyrrhiza have development potential.