润肠丸君药当归有效成分介导肠道菌群治疗慢传输型便秘的网络药理内涵

Network Pharmacological Connotation of Components of Angelica as Runchang pill principal Mediating Gut Microbiota in the Treatment of Slow Transit Constipation

目的鉴定润肠丸君药当归的有效成分,探讨其介导肠道菌群(GM)治疗慢传输型便秘(STC)的作用机制。方法通过非靶向鉴定并优选当归的有效成分,与STC和GM的疾病靶点构建成分-靶点网络,进行功能富集分析,模拟成分与靶点的分子对接构象。结果得到当归729个成分,其中29个同时满足Lipinski和ADME的标准。挖掘成分靶点698个、STC和GM的疾病靶点3310和824个,三者交集88个靶点。以交集靶点构建蛋白互作网络,逐一注释相对独立的拓扑模块,识别到关键子模块并富集一组高频靶点,分析这组靶点富集的通路,可视化每个靶点与其相关联有效成分的最佳对接构象。结论以成分鉴定为基础,对当归、STC与GM共作用进行网络药理学研究,有助于揭示润肠丸介导GM多成分、多靶点、多途径治疗STC的机制。

Objective To identify the components of Angelica as Runchang pill principal and explore the mechanism of Angelica mediated gut microbiota(GM)in the treatment of slow transit constipation(STC).Methods Angelica components were identified and optimized.The component-target network was constructed.Functional enrichment analysis and molecular docking were performed.Results 729 Angelica components were obtained,of which 29 met Lipinski and ADME.Mining 698 component targets,3310 and 824 disease targets of STC and GM,respectively.A total of 88 were intersected for PPI.GO annotates relatively independent modules.The key sub-module was discerned.A set of high-frequency targets was enriched,and their enriched pathways were analyzed.By molecular docking,the optimal conformations were visualized.Conclusion Based on the identification,a network pharmacological study was conducted during Angelica,STC and GM,which is helpful to reveal the multi-component,multi-target and multi-channel mechanism of Runchang pill mediated GM in treatment of STC.