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

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

目的 通过网络药理学与分子对接技术探讨乳癖散结胶囊治疗浆细胞性乳腺炎(PCM)的潜在机制。方法 通过中药系统药理学数据库与分析平台、中药分子机制生物信息学分析工具、通用蛋白质数据库收集组方药物的活性成分及靶点,与GeneCards网站收集的PCM靶点取交集后,筛选出乳癖散结胶囊治疗PCM的潜在靶点,进而绘制药物-成分-靶点-疾病网络图并分析其核心成分;构建靶蛋白质-蛋白质相互作用网络并分析其核心靶点,并通过基因本体(GO)和京都基因和基因组数据库富集分析研究关键靶点和富集途径;对主要成分、靶点行分子对接研究。结果 乳癖散结胶囊有36个治疗PCM的潜在靶点,蛋白质-蛋白质相互作用网络提示白介素(IL)-6、表皮生长因子受体、白蛋白、IL-1B、B淋巴细胞瘤-2L1、趋化因子(C-C基元)配体2、过氧化氢酶为核心靶点,涉及核因子κB、白介素-17、Toll样受体、T辅助细胞17分化、丝分裂原活化蛋白激酶等,可能通过调控细胞因子活性、抗氧化活性、蛋白磷酸酶结合、跨膜受体蛋白激酶活性、细胞因子受体结合等功能而发挥治疗PCM的作用。分子对接提示,乳癖散结胶囊可能通过影响凋亡信号及孕激素分泌等改善PCM。结论 乳癖散结胶囊具有多成分、多靶点、多通路综合作用机制,可能用于PCM的治疗。

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.