Research on the potential molecular mechanism of Rupi Sanjie Capsules in the treatment of plasma cell mastitis based on network pharmacology and molecular docking technology
Abstract：Objective To explore the potential mechanism of Rupi Sanjie Capsules in the treatment of plasma cell mastitis (PCM) by network pharmacology and molecular docking technology. Methods Active ingredients of Rupi Sanjie Capsules and corresponding targets were retrieved by traditional Chinese medicine systems pharmacology database and analysis platform, bioinformatics analysis tool for molecular mechanism of traditional Chinese medicine, and universal protein database, and combined with PCM targets collected from the GeneCards website, potential targets of Rupi Sanjie Capsules for PCM were screened. A drug-ingredient-target-disease network picture was constructed and analyzed for key ingredients, the protein-protein interaction network was built and studied for key targets. Furthermore, key targets and enrichment pathways were studied by gene ontology (GO) and Kyoto database of genes and genomes pathway enrichment analysis. The main components and targets were studied by molecular docking. Results Rupi Sanjie Capsules had 36 potential targets for PCM, protein-protein interaction network suggested that interleukin (IL)-6, epidermal growth factor receptor, albumin, IL-1B, B-cell lymphoma-2L1, chemokine（C-C motif） ligand 2, and catalase were the core targets, related to nuclear factor κB, IL-17, Toll-like receptor signaling pathway, T helper cells 17, mitogen-activated protein kinase signaling pathways, etc., which may regulated cytokine activity, antioxidant activity, and protein phosphatase binding, transmembrane receptor protein kinase activity, cytokine receptor binding and other functions to play roles in the treatment of PCM. Molecular docking suggested that Rupi Sanjie Capsules may improve PCM by affecting apoptosis signals and progesterone secretion. Conclusion Rupi Sanjie Capsules has the comprehensive mechanism of multiple components, multiple targets, and multiple pathways, which may be used in the treatment of PCM.
徐政杰 方堃▲ 姜苏晓 段丽娟 毛春花 张萍. 基于网络药理学与分子对接技术的乳癖散结胶囊治疗浆细胞性乳腺炎的潜在分子机制研究[J]. 中国医药导报, 2022, 19(19): 146-150,168.
XU Zhengjie FANG Kun▲ JIANG Suxiao DUAN Lijuan MAO Chunhua ZHANG Ping. Research on the potential molecular mechanism of Rupi Sanjie Capsules in the treatment of plasma cell mastitis based on network pharmacology and molecular docking technology. 中国医药导报, 2022, 19(19): 146-150,168.
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