中国医院用药评价与分析2023，Vol.23Issue(12)：1426-1432,7.DOI:10.14009/j.issn.1672-2124.2023.12.004
基于网络药理学与分子对接方法探讨羌活胜湿汤治疗类风湿关节炎的作用机制
Mechanism of Qianghuo Shengshi Decoction in the Treatment of Rheumatoid Arthritis Based on Network Pharmacology and Molecular Docking
摘要
Abstract
OBJECTIVE:To explore the mechanism of Qianghuo Shengshi decoction in the treatment of rheumatoid arthritis(RA)based on network pharmacology and molecular docking.METHODS:After reviewing the literature and exploring the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform,the key active components and target genes of seven traditional Chinese medicines in Qianghuo Shengshi decoction were obtained.RA-related target genes in GeneCards and on-line Mendelian Inheritance in Man database were retrieved.Based on R language,the target gene of Qianghuo Shengshi decoction-RA interaction was obtained.STRING database was used to construct the protein-protein interaction network diagram.R language was used to calculate the degree value of each node to the histogram and obtain the top 5 target proteins of the degree value.Cytoscape 3.8.2 software was used to construct the network diagram of interaction between traditional Chinese medicine related components and RA targets.The top 5 active components in terms of degree value were analyzed by using the Analyze Network plug-in.The obtained genes were analyzed for Gene Ontology(GO)functional enrichment and Kyoto Encyclopedia of Genes and Genomes(KEGG)pathway enrichment by using R language and Bioconductor bioinformatics software package.The signal-target pathway network diagram was constructed by using Cytoscape 3.8.2 software.Pymol and AutoDockTools software were adopted to process proteins,ligands and small molecules for molecular docking analysis,Vina was used to calculate the binding free energy and generate molecular docking diagrams.RESULTS:A total of 141 active components and 2 497 target genes were screened for Qianghuo Shengshi decoction.A total of 633 RA-related targets were obtained,and 70 common target genes of Qianghuo Shengshi decoction-RA were obtained after removing duplicates,mainly for signal transduction and transcriptional activator 3,JUN,RELA,mitogen activated protein kinase(MAPK)1 and MAPK14.GO function and KEGG analysis revealed that the main pathways of action were the response to lipopolysaccharides,the response to bacterial derived molecules,the response of cells to chemical stress,the response to oxidative stress,and the regulation of inflammatory responses.Notably,molecular docking analysis indicated a strong binding effect between the active components and target genes.CONCLUSIONS:Qianghuo Shengshi decoction in the treatment of RA is characterized by multi-components,multi-targets and multi-pathways,which provides scientific basis for its clinical application and further experimental research.关键词
羌活胜湿汤/类风湿关节炎/网络药理学/分子对接Key words
Qianghuo Shengshi decoction/Rheumatoid arthritis/Network pharmacology/Molecular docking分类
药学引用本文复制引用
张慧月,刘洋洋,孙磊,吴记勇..基于网络药理学与分子对接方法探讨羌活胜湿汤治疗类风湿关节炎的作用机制[J].中国医院用药评价与分析,2023,23(12):1426-1432,7.基金项目
山东省自然科学基金资助项目(No.ZR2021QC080) （No.ZR2021QC080）
山东省中医药科技项目(No.2020Q047) （No.2020Q047）
