基于“成分-靶点-通路”网络和分子对接技术的泻火消瘿方治疗格雷夫斯病药效物质基础和作用机制初探

目的  基于网络药理学和分子对接技术研究泻火消瘿方治疗格雷夫斯病(Graves diseases，GD)的药效物质基础和作用机制。方法  通过数据库收集泻火消瘿方中药材的化学成分及作用靶点集，再检索GD相关靶点集。构建泻火消瘿方治疗GD的“药材-成分-靶点”网络及靶点蛋白相互作用(PPI)网络。进行KEGG和GO富集，预测其作用机制，并进行关联性分析。最后将筛选出的活性成分与关键靶点进行分子对接。结果  获得泻火消瘿方化合物92个，相应靶点227个。PPI网络筛选出了核心靶点18个。得到KEGG通路192条(P < 0.05)，GO条目2 385个(P < 0.05)，其中BP条目1 988个，CC条目255个，MF条目142个。分子对接结果显示，泻火消瘿方核心成分与潜在关键靶点具有较好的结合活性，与目前可能治疗GD药物的亲和力相近。结论  泻火消瘿方相关作用靶点及代谢通路为进一步研究泻火消瘿方治疗GD的药效物质基础及作用机制提供依据。 

A Preliminary Study on the Effective Material Basis and Mechanism of Anti-GD of Xiehuo Xiaoying Recipe Based on "Component-Target-Pathway" Network and Molecular Docking Technology

OBJECTIVE Based on network pharmacology and molecular docking technology to study the effective material basis and mechanism of Xiehuo Xiaoying Recipe in the treatment of Graves diseases(GD).METHODS The chemical composition and target set of Chinese medicinal materials of Xiehuo Xiaoying Recipe were collected through the database,and then the target set related to GD was searched.The"medicinal material-chemical composition-target"network and the"target protein-target protein"interaction(PPI)network of Xiehuo Xiaoying Recipe for the treatment of GD were constructed.KEGG and GO enrichment were carried out,to predict its mechanism,and conduct correlation analysis.Finally,the screened active ingredients were molecularly docked with key targets.RESULTS 92 compounds of Xiehuo Xiaoying Recipe and 227 corresponding targets were obtained.PPI network screened out 18 core targets.192 KEGG pathways were obtained(P<0.05),and GO function enrichment analysis yielded 2385 GO entries(P<0.05),including 1988 BP entries,255 CC entries,and 142 MF entries.The results of molecular docking showed that the core components of Xiehuo Xiaoying Recipe had good binding activities with potential key targets,and their affinity degrees were similar to those of the current drugs that might treat GD.CONCLUSION This study reveals the relevant targets and metabolic pathways of Xiehuo Xiaoying Recipe,and provides a basis for further research on the effective material basis and mechanism of Xiehuo Xiaoying Recipe in the treatment of GD.