基于网络药理学与分子对接探讨五苓散治疗脓毒症相关急性肾损伤的作用机制

To explore the mechanism of Wuling powder in treating septic acute renal injury based on network pharmacology and molecular docking

目的基于网络药理学及分子对接探究五苓散治疗脓毒症相关急性肾损伤的作用机制。方法使用TCMSP、SwissTargetPrediction、GeneCards、OMIM、PharmGkb、TTD、DrugBank数据库筛选五苓散治疗脓毒症相关急性肾损伤的有效成分及关键靶点;使用Cytoscape 3.7.1软件构建“药物-成分-靶点”网络;使用STRING数据库构建关键靶点蛋白互作(PPI)网络;通过利用R语言对治疗靶点进行GO和KEGG富集分析,利用PubChem、蛋白质数据库(PDB)、AUTO Dock Vina等对主要活性成分及核心靶点进行分子对接。结果通过网络药理学分析共获得40个五苓散的有效成分及其对应的432个基因,1460个脓毒症相关急性肾损伤基因,166个药物和疾病的共同靶点。PI3K/Akt通路是一条关键的调节通路,选择小分子polyporusterone E和Akt1,以及Alisol B和PIK3CA进行分子对接。结论五苓散是借助多个靶点和多个途径治疗脓毒症相关急性肾损伤的。

Objective To investigate the mechanism of Wuling powder in the treatment of septic acute kidney injury(AKI)based on network pharmacology and molecular docking.Methods TCMSP,SwissTargetPrediction,GeneCards,OMIM,PharmGkb,TTD,and DrugBank databases were used to screen the active ingredients and key targets of Wuling powder in the treatment of septic AKI.Cytoscape 3.7.1 software was used to build a"Traditional Chinese Medicine-Active Ingredient-Intersection Target"network;The STRING database was used to construct a key target protein-protein interaction(PPI)network;By using R language software to perform GO and KEGG enrichment analysis of therapeutic targets,PubChem,Protein Data Bank(PDB),AUTO Dock Vina,etc.were used to carry out molecular docking of main active ingredients and core targets.Results A total of 40 active ingredients of Wuling powder and corresponding 432 genes were obtained through network pharmacological analysis.1460 septic AKI genes,and 166 drugs and disease common targets were found.The PI3K/Akt pathway was a key regulatory pathway,and small molecule polyporusterone E,Akt1,Alisol B and PIK3CA were selected for molecular docking.Conclusions Based on multiple targets and multiple pathways,Wuling powder is used for the treatment of septic AKI.