基于网络药理学与分子对接探索头花蓼抗肺炎的作用机制

Action mechanism of anti-pneumonia effect of Polygonum capitatum based on network pharmacology and molecular docking

目的:运用网络药理学与分子对接探索头花蓼抗肺炎的作用机制。方法:通过查阅文献收集头花蓼的化学成分,在chemdraw软件绘制分子结构图,通过PharmMapper数据库选择(NF)≥0.9的靶点蛋白获取潜在化合物的靶点;运用GeneCards、OMIM、DRUGBANK数据库以获得肺炎核心靶点;使用Metascape平台将头花蓼活性成分靶点和肺炎核心靶点交集进行GO和KEGG富集分析;使用Cytoscape3.8.2软件构建成分-靶点-通路图,AutoDock Tools 1.5.7、Pymol软件进行分子对接。结果:头花蓼中筛选获得38个活性成分、116个成分靶点、6个核心靶点;KEGG富集分析结果主要集中在IL-17信号通路、MAPK信号通路、TNF信号通路等;分子对接结果显示ALB、EGFR、CASP3、MAPK1、MAPK14、SCR与头花蓼主要化学成分的结合活性较好。结论:头花蓼中的核心化合物槲皮素、木犀草素、儿茶素等,可能通过ALB、EGFR、CASP3、MAPK1、MAPK14、SCR等靶点作用于IL-17、MAPK、TNF信号通路,从而达到治疗肺炎的作用。

In this study we used network pharmacology and molecular docking to explore the anti-pneumonia mechanism of Polygonum capitatum.The chemical constituents of Polygonum capitatum were collected by referring to literatures,and the molecular structure was drawn in chemdraw software.The target proteins with(NF)≥0.9 were selected in PharmMapper database to obtain potential compound targets.GeneCards,OMIM and DRUGBANK databases were used to obtain the core targets of pneumonia.GO and KEGG enrichment analysis was performed at the intersection of the active component targets of Polygonum capitatum and the core targets of pneumonia by using Metascape platform.Cytoscape3.8.2 was used to construct the component-target-pathway map,and AutoDock Tools 1.5.7 and Pymol were used for molecular docking.A total of 38 active components,116 component targets and 6 core targets were obtained.The results of KEGG enrichment analysis mainly focused on IL-17 signaling pathway,MAPK signaling pathway,TNF signaling pathway,etc.Molecular docking results showed that ALB,EGFR,CASP3,MAPK1,MAPK14 and SCR had good binding activity with the main chemical components of Polygonum capitatum.In conclusion,the core compounds of quercetin,luteolin and catechin in Polygonum capitatum may act on IL-17,MAPK and TNF signaling pathways through ALB,EGFR,CASP3,MAPK1,MAPK14,SCR and other targets,thus achieving the therapeutic effect of pneumonia.