Molecular mechanisms of the Suting Pill in the treatment of asthma: A study based on network pharmacology and molecular docking.

BACKGROUND

Asthma is a chronic respiratory disease characterized by complex etiology and marked heterogeneity. It is one of the most prevalent chronic airway conditions in children, with increasing prevalence in recent years. The Suting Pill (STP), a traditional Chinese medicine for childhood asthma, has an unclear mechanism. This study aimed to investigate the key chemical constituents and potential mechanisms of STP in asthma treatment using network pharmacology and molecular docking.

METHODS

The Traditional Chinese Medicine Systems Pharmacology (TCMSP) and Traditional Chinese Medicine Integrated Pharmacology Research Platform (TCMIP) databases were used to identify STP ingredients and their targets. Asthma-related targets were identified from Online Mendelian Inheritance in Man (OMIM), GeneCards, DrugBank, Therapeutic Target Database (TTD), and PharmGKB databases. A protein-protein interaction (PPI) network was constructed using the Search Tool for the Retrieval of Interacting Genes/Proteins (STRING) database. Gene ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analyses were conducted. Molecular docking was employed to assess binding affinities between targets and compounds.

RESULTS

A total of 22 potential active ingredients, 221 drug-related targets, and 420 asthma-related targets were identified, with 53 common targets. PPI network analysis identified TNF, IL-6, MMP-9, IL-4, and others as the core targets of STP's asthma treatment. Bioinformatics enrichment analysis indicated that these shared targets primarily act on signaling pathways such as the AGE-RAGE signaling pathway in diabetic complications, Chagas disease, fluid shear stress and atherosclerosis, the TNF signaling pathway, and lipid and atherosclerosis. Molecular docking revealed that kaempferol, luteolin, and quercetin had high binding activity with IL-6, IL-4, CCL2, TNF, MMP-9, and TGFB1. The combination of MMP9 and luteolin exhibited the strongest binding with an energy of - 10.4 kcal/mol, outperforming MMP9-quercetin (-9.9 kcal/mol) and TNF-kaempferol (-9.4 kcal/mol) binding.

CONCLUSION

We identified the bioactive components of STP and their potential targets in asthma treatment.