ABSTRACT
Objective:Based on network pharmacology and molecular docking to explore the targets and mechanism of Xiaoyong Sanjie Formula treating Non-Puerperal Mastitis (NPM).Methods:By retrieving the active components and the corresponding target information of each component in Xiaoyong Sanjie Formula with Pharmacology Database and Analysis Platform of Chinese Medicine System (TCMSP), and NPM-related genes in database like GeneCard, OMIM, PharmGkb, TTD, and DrugBank, the data of the core targets of Xiaoyong Sanjie Formula and disease-related genes was compared to obtain intersecting genes, and the STRING database was used to analyze the protein interaction network and find the core genes. With the help of Cytoscape 3.8.0, the active ingredient-target-pathway regulation network diagram of Xiaoyong Sanjie Formula for the treatment of NPM was established. The R language pack was used to enrich the targets with GO function and KEGG pathway enrichment, and the potential targets and mechanism of Xiaoyong Sanjie Formula in the treatment of NPM were explored. Finally, molecular docking verification was carried out to analyze the effecacy of key components and potential core targets of Xiaoyong Sanjie Formula.Results:Network pharmacological analysis showed that there were 47 active component and 1 692 NPM-related potential targets in Xiaoyong Sanjie Formula, and 235 core targets of NPM in the treatment of Xiaoyong Sanjie Formula. The key components of Xiaoyong Sanjie Formula in the treatment of NPM include Quercetin, Naringenin, Kaempferol, Diosgenin, Luteolin, etc., with the core targets of intercellular adhesion molecule-1 (ICAM-1), vascular endothelial growth factor (VEGFA), tumor necrosis factor (TNF), interleukin-6 (IL-6), Epidermal growth factor receptor (EGFR), interleukin-1β (IL-1B), chemokine-8 (CXCL8), chemokine-2 (CCL2), etc. GO enrichment obtained 1 492 biological process entries. The KEGG pathway is enriched to obtain 105 pathways, including the TNF signaling pathway, the PI3K-Akt signaling pathway, the NF-kappa B signaling pathway, and the JAK-STAT signaling pathway, IL-17 signaling pathway, C-type lectin receptor signaling pathway, etc. The final molecular docking verified that the key active ingredients of Xiaoyong Sanjie Formula could bind with the potential core targets closely.Conclusion:Xiaoyong Sanjie Formula can treat NPM with multi-component, multi-target characteristics,which plays a role of treating NPM through signaling pathways such as immuno-inflammatory response, the metabolism of the medicine, cellular adaptive stress response, and vascular function regulation.