摘要
目的 通过网络药理学及分子对接技术,预测参苓白术散治疗肺结核的潜在作用机制。方法 利用数据库(TCMSP)获取参苓白术散的活性成分及其对应靶点基因,通过Genecards和OMIM数据库检索筛选肺结核疾病的相关靶点,取药物与疾病的共同靶点基因;采用STRING数据库构建蛋白相互作用网络图(PPI);利用Cytoscape 3.8.0软件得到“疾病-靶点-有效成分”网络图;将有效作用靶点导入Metascape数据库和微生信平台进行GO和KEGG富集可视化分析;运用Maestro 12.9软件将主要活性成分与关键基因进行分子对接。结果 共筛选出189个活性成分、365个蛋白靶点,其中151个作用靶点可能与治疗肺结核有关。槲皮素、木犀草素、山柰酚、12-千里光酰基-8-反式白术三醇和菊黄素为Degree值排名前5的活性成分;PTGS2、AR、NOS2、MAPK14和ADRB2为关键基因,并且活性成分与关键靶点基因结合能力较强。结论 本研究初步预测了方剂参苓白术散可通过多靶点、多通路治疗肺结核,为今后进行深入的机制研究提供了依据。
Objective To predict the potential mechanism of the treatment of pulmonary tuberculosis by Shenling Baizhu San through network pharmacology and molecular docking technology.Methods Use the TCMSP database to obtain the active components of Shenling Baizhu San and their corresponding target genes.Screen the relevant targets of tuberculosis disease by Genecards and OMIM databases,and select the common target genes of drugs and diseases.The protein interaction network map(PPI)was constructed using the STRING database.The"disease-target-effective component"network map was obtained using Cytoscape 3.8.0 software.The effective target genes were imported into the Metascape database and microbial information platform for GO and KEGG enrichment visualization analysis.The main active components were docked with key genes using Maestro 12.9 software.Results A total of 189 active components and 365 protein targets were screened,of which 151 target genes may be related to the treatment of pulmonary tuberculosis.Quercetin,luteolin,kaempferol,12-senecioyl-2E,8E,10E-atractylentriol and Chrysanthemin were the top 5 active components in Degree value ranking.PTGS2,AR,NOS2,MAPK14 and ADRB2 were key genes,and the active components had strong binding abilities with key target genes.Conclusion This study preliminarily predicts that the prescription Shenling Baizhu San can treat pulmonary tuberculosis through multiple targets and multiple pathways,providing a basis for further mechanism research in the future.
作者
马月香
吕磊
吕晓曼
王瑞鑫
侯婧宸
Ma Yuexiang;Lv Lei;Lv Xiaoman(College of Pharmacy,North China University of Science and Technology,Tangshan 063210,China)
出处
《华北理工大学学报（医学版）》
2024年第2期129-137,共9页
Journal of North China University of Science and Technology：Health Sciences Edition
关键词
参苓白术散
肺结核
分子对接
作用靶点
Shenling Baizhu San
Pulmonary tuberculosis
Molecular docking
Target genes
