基于网络药理学和分子对接技术探究百合固金汤在肺结核治疗中的作用  

Exploring the role of Baihe Gujin decoction in the treatment of tuberculosis based on network pharmacology and molecular docking technology

作　　者：白延璐 张阔 张宇[2] 高舒桦 卢鑫玥 李硕[3] BAI Yan-lu;ZHANG Kuo;ZHANG Yu;GAO Shu-hua;LU Xin-yue;LI Shuo(The First Clinical College,China Medical University,Shenyang 110001;China Medical University-Queen's University of Belfast Joint College,China Medical University,Shenyang 110122,China;Biochemistry Teaching and Research Section,School of Life Sciences,China Medical University,Shenyang 110122,China)

机构地区：[1]中国医科大学第一临床学院,辽宁沈阳110001 [2]中国医科大学中英联合学院,辽宁沈阳110122 [3]中国医科大学生命科学学院生物化学教研室,辽宁沈阳110122

出　　处：《解剖科学进展》2024年第6期593-598,共6页Progress of Anatomical Sciences

基　　金：2023年中国医科大学大学生创新创业训练计划。

摘　　要：目的本研究旨在运用网络药理学和分子对接技术,探究百合固金汤在肺结核治疗中的潜在作用机制。方法通过TCMSP、Batman-TCM、CNKI、Pubmed、Swiss ADME、Swiss Target Prediction等数据库筛选并预测百合固金汤的生物活性成分和潜在靶点。将其与GeneCards、OMIM和TTD数据库中的结核病靶点取交集。通过String和Cytoscape3.9.1对交集靶点进行PPI分析,筛选出五个核心靶点蛋白。利用Metascape网站,对交集靶点进行GO和KEGG分析。在Cytoscape3.9.1中作药物-成分-交集靶点网络,得到百合固金汤的五个关键成分。最后,对五个关键成分和五个核心靶点蛋白进行分子对接。结果筛选得到百合固金汤作用靶点865个、结核病靶点1461个,两者的交集靶点206个。根据药物-成分-交集靶点网络和PPI互作网络,得到百合固金汤的五个关键成分为Gancaonin P-3′-methyl ether、大黄酚、木犀草素、柚皮素、大黄素甲醚;五个核心靶点为STAT3、SRC、MAPK3、MAPK1、TP53。这些靶点蛋白在癌症、血脂和动脉粥样硬化、结核病、乙肝等通路中发挥关键作用。分子对接结果表明,大多数靶点蛋白与百合固金汤关键成分有很强的亲和力。结论百合固金汤对肺结核的治疗是通过多成分、多靶点、多通路、多途径实现的。期望可以为肺结核的临床用药以及相关研究提供参考。Objective The aim of this study was to investigate the potential mechanism of action of Baihe Gujin decoction in the treatment of tuberculosis by using network pharmacology and molecular docking technology.Methods The bioactive components and potential targets of Baihe Gujin decoction were screened and predicted by TCMSP,Batman-TCM,CNKI,Pubmed,Swiss ADME,Swiss Target Prediction and other databases.Intersections were taken with TB targets from GeneCards,OMIM and TTD databases.Five core target proteins were screened by PPI analysis of the intersected targets by String and Cytoscape 3.9.1.GO and KEGG analyses were performed on the intersected targets using the Metascape website.The drug-ingredient-intersecting target network was made in Cytoscape 3.9.1 to obtain the five key ingredients of Baihe Gujin decoction.Finally,molecular docking was performed for the five key components and five core target proteins.Results The screening obtained 865 action targets of Baihe Gujin decoction,1461 targets of tuberculosis,and 206 intersection targets of the two.According to the drug-component-intersecting target network and PPI interaction network,the five key components of Baihe Gujin decoction were Gancaonin P-3′-methyl ether,rhubarb phenol,lignocerotoxin,naringenin,and rhubarbine methyl ether;and the five core targets were STAT3,SRC,MAPK3,MAPK1,and TP53.These target proteins were found to be important in the development of cancers,lipids,and atherosclerosis,tuberculosis,and other diseases.atherosclerosis,tuberculosis,hepatitis B and other pathways.The molecular docking results showed that most of the target proteins had a strong affinity with the key components of Baihe Gujin decoction.Conclusion The treatment of tuberculosis by Baihe Gujin decoction is achieved through multi-components,multi-targets,multi-pathways and multi-channels.It is expected to provide a reference for the clinical medication of pulmonary tuberculosis as well as related research.

关 键 词：百合固金汤 肺结核 网络药理学 分子对接 中药 

分 类 号：R521[医药卫生—内科学]