Exploring the potential mechanisms of Mahuang Fuzi Xixin decoction in treating elderly bronchial asthma through network pharmacology, molecular docking, and molecular dynamics simulations

Modern medical practice has confirmed the efficacy of Mahuang Fuzi Xixin Decoction (MHFZXXD) in treating elderly bronchial asthma, but its specific mechanisms of action remain to be clarified. Therefore, this study utilizes network pharmacology, molecular docking techniques, and molecular dynamics simulations to explore the key active components, core target genes, and potential mechanisms of MHFZXXD in the treatment of elderly bronchial asthma. Active components and related targets of MHFZXXD were identified through the retrieval and screening of the TCMSP, Swiss Targets Prediction, and Uniprot databases. Relevant targets for elderly bronchial asthma were searched using the GeneCards, OMIM, and Pharm GKB databases, followed by the selection of intersecting targets between the drug's active components and the disease. A PPI network diagram was created using String and Cytoscape software, and the intersecting targets of the disease and the active components of traditional Chinese medicine were imported into the DAVID database for GO and KEGG enrichment analysis to further explore their potential mechanisms of action. Subsequently, molecular docking and molecular dynamics simulations were performed using AutoDock Vina and Gromacs to verify the binding capacity and stability of the core genes with the key active components. The study results indicate that the active components of MHFZXXD, such as quercetin, luteolin, and kaempferol, target multiple genes including AKT1, EGF, MYC, TGFB1, PTEN, and CCND1. They exert effects through signaling pathways such as TNF, PI3K-Akt, and HIF-1. Molecular docking and dynamics simulations show that the core targets bind stably with the key active components. Overall, MHFZXXD may reduce inflammatory responses and improve hypoxic conditions and apoptosis during the progression of elderly bronchial asthma through multiple active components, targets, and signaling pathways, thereby delaying the malignant progression of the disease. This provides relevant evidence and experimental data for clinical treatment and further research.