Objective To explore the active components, therapeutic targets, and underlying mechanisms of Jianpi Tongqiao formula in the treatment of pediatric allergic rhinitis using network pharmacology and molecular dynamics simulation.

Methods Components of Jianpi Tongqiao formula (Pseudostellariae Radix, Poria, Atractylodis Macrocephalae Rhizoma, Dioscoreae Rhizoma, Magnoliae Flos, Xanthii Fructus, Citri Reticulatae Pericarpium, Glycyrrhizae Radix et Rhizoma) were retrieved from PubChem and HERB databases. Active components were screened via ADMETlab 3.0 based on Lipinski's rule, bioavailability at 20% dose < 0.7, and plasma protein binding < 90%. Potential targets of the active components were predicted using SwissTargetPrediction, while pediatric allergic rhinitis-related targets were obtained from GeneCards and OMIM databases. Therapeutic targets were identified as the intersection of component targets and pediatric allergic rhinitis targets. Protein-protein interaction (PPI) network and "TCM-component-target-disease" network were constructed using STRING and Cytoscape, respectively. Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) enrichment analyses were performed using R software. Molecular docking was conducted with AutoDock Vina, and 100 ns molecular dynamics simulation of the optimal complexes was carried out using GROMACS.

Results A total of 365 active components and 1,220 corresponding targets were screened out. Among 312 pediatric allergic rhinitis-related targets, 76 overlapped with the component targets. Core targets including protein kinase Bα (AKT1), epidermal growth factor receptor (EGFR), tumor protein p53 (TP53), interleukin-6 (IL6), and tumor necrosis factor (TNF) were identified from the PPI network. KEGG enrichment analysis revealed that the PI3K-Akt signaling pathway was the most critical pathway involved. Molecular docking showed favorable binding affinities (binding energy < -9 kcal/mol) between key components and targets. Molecular dynamics simulation confirmed the stability of EGFR-ganoderic acid A and MMP9-apigenin trimethyl ether complexes over 100 ns.

Conclusion Jianpi Tongqiao formula may exert therapeutic effects on pediatric allergic rhinitis through multiple components (e.g., apigenin trimethyl ether, sabinic acid) that act on core targets such as AKT1 and EGFR and regulate signaling pathways including PI3K-Akt, HIF-1, and TNF, thereby exerting anti-inflammatory, immunomodulatory, and anti-apoptotic effects to treat pediatric allergic rhinitis.

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