Construction of Pharmacological Network and Molecular Docking Analysis of Key Molecular Components of Jianpi Yiqi Formula for Idiopathic Thrombocytopenic Purpura

Abstract Purpose: To perform network pharmacological analysis so as to identify and screen the active ingredients of Jianpi Yiqi Formula; find its core target and explore its mechanism in the treatment of idiopathic thrombocytopenic purpura (ITP). Materials and Methods: A network pharmacology approach was used to inquire and screen the active ingredients from the Traditional Chinese Medicine System Pharmacology (TCMSP) database for potential active compounds that are commonly contained in the Jianpi Yiqi formula. The Swiss Target Prediction database was used for the prediction of the active ingredient's target of the action; the genecard database was used to search for target genes associated with ITP and to screen for target genes, in which the drug target was intersected with the disease target. Protein interaction network was constructed using string database software for GO and KEGG analysis to construct the "component/target/pathway" pharmacology network of Jianpi Yiqi granules therapy for ITP. Cytoscape 3.7.2 software was harnessed to visualize and integrate this network. The Virtua Drug web-based pharmacology website ( https://www.dockingserver.com ) was used to validate the regulatory relationship between key active compounds and critical pathway molecular signals by molecular docking. Results: Two key active ingredients, quercetin, and kaempferol, were selected from hundreds of herbal ingredients referenced in online pharmacological studies. Molecular docking analysis revealed that quercetin and kaempferol could stably bind PI3K/AKT and exert inhibitory effects, respectively. It was also speculated that PI3K/AKT/mTOR pathway might be the critical pathway for the pharmacokinetic mechanism of Jianpi Yiqi Granules. Conclusion: The present study suggests the multi-component effect characteristic of the treatment of ITP with Jianpi Yiqi granules, thus providing a theoretical basis for the clinical use of Jianpi Yiqi formula.