基于网络药理学与分子对接探讨真武汤治疗脓毒症相关急性肾损伤的作用机制

Exploring the Mechanism of Zhenwu Tang in Treating Sepsis Related Acute Kidney Injury Based on Network Pharmacology and Molecular Docking

摘要: 目的：利用网络药理学和分子对接技术，探讨真武汤治疗脓毒症急性肾损伤的作用机制。方法：利用TCMSP、SwissTarget预测和GeneCards数据库，研究真武汤治疗脓毒症急性肾损伤的有效成分和关键靶点。使用Cytoscape软件构建“药物成分–靶点”网络，并通过STRING数据库建立关键靶点–蛋白质相互作用(PPI)网络。使用“微生物组数据分析”进行GO和KEGG富集分析，并使用PubChem、PDB、Uniprot、MOE和Cytoscape数据对主要活性成分和核心靶点进行分子对接。结果：通过网络药理学分析，共获得真武汤的57种活性成分及其相应的772个基因、3698个脓毒症基因、9754个急性肾损伤基因和296个常见药物和疾病靶点。PI3K/Akt通路是一个关键的调控通路，选择小分子PIK3R1、AKT1、PPARG、HSP90AA1、HNF4A、GCG分别与bz3、fl4、fl5和sj2进行分子对接。结论：真武汤是一种通过多靶点和多途径协同治疗脓毒症相关性急性肾损伤的药物。

Abstract: Objective: Using network pharmacology and molecular docking techniques, explore the mechanism of action of Zhenwu Tang in the treatment of acute kidney injury caused by sepsis. Methods: Using TCMSP, SwissTarget prediction, and GeneCards databases, investigate the active ingredients and key targets of Zhenwu Tang in the treatment of acute kidney injury caused by sepsis. Using Cytoscape software to construct a “drug ingredient target” network, and establishing a key target protein interaction (PPI) network through the STRING database. Perform GO and KEGG enrichment analysis using “microbiome data analysis”, and perform molecular docking on the main active ingredients and core targets using PubChem, PDB, Uniprot, MOE, and Cytoscape data. Results: a total of 57 active ingredients of Zhenwu Tang and their corresponding 772 genes, 3698 sepsis genes, 9754 acute kidney injury genes, and 296 common targets of drugs and diseases were obtained through network pharmacology analysis. The PI3K/Akt pathway is a key regulatory pathway, and small molecules PIK3R1, AKT1, PPARG, HSP90AA1, HNF4A, and GCG are selected for molecular docking with bz3, fl4, fl5, and sj2, respectively. Conclusion: Zhenwu Tang is a synergistic treatment for sepsis related acute kidney injury through multiple targets and pathways.