基于网络药理学及分子对接的败酱草治疗炎性肠病机制研究

Mechanism Research of Patrinia scabiosaefolia Fisch on Inflammatory Bowel Disease Based on Network Pharmacology and Molecular Docking

目的基于网络药理学与分子对接的方法研究败酱草(Patrinia scabiosaefolia Fisch)治疗炎性肠病(Inflammatory bowel disease,IBD)作用机制。方法败酱草活性成分来源于TCMSP数据,同时结合PharmMapper数据库获得成分靶点。基于CooLGeN、NCBI、Genecards数据库来获取炎性肠病相关靶点,使用jvenn在线分析工具获得交集靶点。采用Cytoscape3.6.1分析软件与结合STRING数据库对交集靶点进行PPI蛋白互作网络分析,使用ClueGO插件进行GO、KEGG富集分析,同时将度值前5靶点进行分子对接。结果败酱草治疗炎性肠病潜在活性成分16个,交集靶点有82个,主要涉及了细胞迁移、脂多糖反应、炎症反应等44种生物学功能,NF-κB、IL-17、TNF等33条信号通路与炎性肠病的相关。分子对接显示,败酱草的活性成分与靶点均有较好的结合,蒙花苷、灰绿曲霉酰胺、西托糖苷、黄草乌碱丙、异荭草素与阳性对照药柳氮磺砒啶的打分值大小比较接近。结论本研究初步发现败酱草中治疗炎性肠病的潜在活性成分,为其深入研究或药物开发提供理论参考依据。

Objective To investigate the mechanisms of Patrinia scabiosaefolia Fisch in the treatment of inflammatory bowel disease(IBD) via network pharmacology and molecular docking. Methods The potential active components of Patrinia scabiosaefolia Fisch were collected from the TCMSP database. Target proteins of compound were obtained from PharmMapper and TCMSP database. IBD associated targets were mainly derived from NCBI, CooLGeN, and Genecards databases, and the common targets were obtained by using the online analysis tool jvenn. Cytoscape3.6.1 analysis software and STRING database were used to analyze the PPI-protein interaction network of the common targets and the top 5-degree targets were analyzed by molecular docking. ClueGO plugin was used to conduct GO and KEGG analysis.Results There were 16 potential active components of IBD treated by Patrinia scabiosaefolia Fisch and 82 common targets, which mainly involved 44 biological functions such as positive regulation of cell migration, response to lipopolysaccharide, and regulation of inflammatory response. A total of 33 signal pathways such as NF-κB, IL-17 and TNF were related to IBD. Molecular docking showed that the active components of Patrinia scabiosaefolia Fisch had a good combination with the targets, and the scores of linarin, asperglaucide, sitogluside, Vilmorrianine C, isoorientin were close to those of the positive control drug Sulfasalazine. Conclusion Network pharmacology predicts that there are a variety of active components in Patrinia scabiosaefolia Fisch for the treatment of IBD, which provides a theoretical basis for its in depth research or drug development.