【摘要】 目的通过网络药理学及分子对接方法预测四逆散治疗肠易激综合征(IBS)的分子作用机制。方法通过TCMSP数据库筛选四逆散中所含药物的活性成分,应用GeneCards、DisGeNET、OMIM数据库预测和筛选与IBS的相关靶点。采用Omicshare平台对药物靶点和疾病相关靶点进行匹配映射,获得关键靶点。通过STRING数据库构建蛋白-蛋白相互作用网络。借助Cytoscape软件构建"药物-化合物-靶点-疾病"网络。应用GoEast数据库对四逆散治疗IBS的关键靶点进行GO分析,应用DAVID数据库进行KEGG通路分析。最后通过分子对接进一步验证结果的可靠性。结果通过筛选,得到123个活性成分,共涉及245个作用靶点,与疾病靶点相关的活性成分有89个,主要通过调控IL-6、TNF等靶蛋白及IBS炎症过程中的Toll样受体信号通路、NF-κB信号通路等发挥治疗作用。分子对接结果显示主要化合物与关键靶点具有较好的结合活性。结论四逆散可能通过作用于免疫、炎症系统相关的蛋白靶点及通路起到治疗IBS的作用。更多还原

【Abstract】 Objective To predict the molecular mechanism of Sini Powder in treating irritable bowel syndrome(IBS) based on network pharmacology and molecular docking method. Methods The traditional Chinese medicine system pharmacology(TCMSP)was employed to screen the active ingredients of Sini Powder. GeneCards, DisGeNET and OMIM databases were used to predict and screen the disease-related targets of IBS. The Omicshare platform was employed to match the putative targets of ingredients and disease-related targets to obtain key targets. Then, protien-protien interaction network was constructed by using STRING database and the “medicine-chemical compound-targets-disease” network was constructed by using Cytoscape software. GoEast database was used to perform GO analysis on key targets of Sini Powder in the treatment of IBS, and DAVID database was used to perform KEGG pathway analysis. The reliability of the results was further verified by molecular docking. Results Through screening,123 drug active ingredients were screened, involving a total of 245 targets and 89 of them related to IBS, mainly through the regulation of target proteins such as IL-6 and TNF and toll-like receptor signaling pathway and NF-κB signaling pathway in the process of IBS inflammation. The results of molecular docking showed that the main components had good binding with the key targets. Conclusion Sini Powder may play a role in the treatment of IBS through the role of immune, inflammation system related protein targets and pathways.更多还原