Exploration on Mechanism of Pinelliae Rhizoma-Magnoliae Officinalis Cortex in the Treatment of Childhood Asthma Based on Network Pharmacology and Molecular Docking
Abstracts: Objective: To explore the mechanism of Pinelliae Rhizoma-Magnoliae Officinalis Cortex in the treatment of childhood asthma based on network pharmacology and molecular docking. Methods:Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform (TCSMP) and A high-throughput experiment-and reference-guided database of traditional Chinese medicine (HERB) databases were used to collect the active ingredients and targets of Pinelliae Rhizoma and Magnoliae Officinalis Cortex;the targets related to childhood asthma were obtained from the GeneCards, OMIM and DisGeNET databases; the Venny2.1 was used to draw Venn diagram to obtain the intersecting targets of Pinelliae Rhizoma and Magnoliae Officinalis Cortex with childhood asthma to upload to the STRING database to construct protein-protein interaction (PPI) network; Gene Ontology (GO) functional and Kyoto Encyclopedia of Genes and Genomes( KEGG) pathway enrichment analyses were carried out using the DAVID database; the “Chinese medicine-active ingredient-target” network was constructed using the Cytoscape 8.2.0 software; the molecular docking was carried out by the AutoDock Tools 1.5.7 and molecular docking patterns were plotted using the PyMOL2.2.0 software. Results: A total of 211 intersecting targets of Pinelliae Rhizoma and Magnoliae Officinalis Cortex were obtained in the treatment of childhood asthma, with baicalein, cavidine and neohesperidin as the core active ingredients, and sarcoma gene (SRC) protein, estrogen receptor 1 (ESR1), albumin (ALB), and serine/ threonine kinase 1 (AKT1) as the core targets. GO functional analysis was mainly related to the response to xenobiotic stimulation,phosphorylation,protein phosphorylation and inflammatory responses;the KEGG pathway was enriched in phosphatidylinositol 3-kinase/serine/threonine kinase B( PI3K-Akt),T help cell 17( Th17) differentiation and Rasassociated protein 1 (Rap1) signaling pathway. Molecular docking showed that the core targets had good binding ability to the core active ingredients. Conclusion: Pinelliae Rhizoma and Magnoliae Officinalis Cortex may inhibit the inflammation responses,and attenuate the airway remodeling and airway hyperresponsiveness through active ingredients of baicalein, cavidine and other core active ingredients and PI3K-Akt signaling pathway, Th17 differentiation and Rap1 signaling pathway.