摘要
目的:本文利用网络药理学和分子对接技术,探讨藏药大戟大果-白花龙胆-天竺黄-木香配伍使用治疗肺大泡的活性成分和潜在分子机制。方法:采用中药系统药理学分析平台(TCMSP)数据库获取藏药大戟大果、白花龙胆、天竺黄、木香的化学成分及其相关靶点。在GeneCards、OMIM、TTD、DrugBank 3.7.2数据库中收集肺大泡疾病相关靶点,提炼出两者的交集靶点。运用Cytoscape3.7.2软件和String数据库绘制药物-成分-靶点-疾病可视化网络及蛋白相互作用网络,并筛选出核心成分和关键靶点。借助DAVID数据库对靶点进行GO和KEGG分析,运用Autodock软件以及Pymol软件进行分子对接验证和展示。结果:藏药大戟大果-白花龙胆-天竺黄-木香配伍治疗肺大泡关键活性成分为异黄腐醇、N-苯氧基碳基、L-亮氨酸、山奈酚、谷甾醇、8-异戊烯基山奈酚等,筛选出SRC、MMPG、CXCL8、TNF、VEGFA等共59个关键靶点,GO富集分析提示主要包括药物应答、凋亡过程的正调控、基因表达双向调控等生物过程。KEGG通路主要涉及与癌症、糖尿病有关通路以及相关疾病类通路。分子对接结果提示两者间有较好的结合活性,其中异黄腐醇与TNF结合最紧密。结论:藏药大果大戟-白花龙胆-天竺黄-木香治疗肺大泡具有多成分、多靶点、多通路的作用机制,为后续进一步探讨机制提供了参考依据。
Objective:In this paper,we used network pharmacology and molecular docking technology to investigate the active ingredients and potential molecular mechanisms of the combination of Euphorbia macrocarpus-Centrania alba-Tianzhu Huang-Muxiang in the treatment of pulmonary bullae.Methods:The TCM Systematic Pharmacological Analysis Platform(TCMSP)database was used to obtain the chemical components and related targets of Tibetan medicines Euphorbia macrocarpus,Macrocarpus albiflora,Tianzhu Huang and Muxiang,Targets related to bullolar disease were collected in the GeneCards,OMIM,TTD,and DrugBank 3.7.2 databases,and the intersection targets of the two were extracted.Cytoscape 3.7.2 sofware and String database were used to draw the drug-component-target-disease visualization network and protein-protein interaction network,and the core components and key targets were screened.GO and KEGG analysis of targets were performed with the help of DAVID database,and molecular docking verification and demonstration were performed using Autodock software and Pymol software.Results:The key active ingredients of the combination of Euphorbia alebia and Daguo-Baihua gentian-Tianzhu yellow-Muxiang in the treatment of pulmonary bullae were isoflanhum alcohol,N-phenoxycarbonyl,L-leucine,kaempferol,sitosterol,8-prenylkaempferol,etc.,and a total of 59 key targets such as SRC,MMPG,CXCL8,TNF,and VECFA were screened out,and GO enrichment analysis showed that they mainly included biological processes such as drug response,positive regulation of apoptosis process,and bidirectional regulation of gene expression.The KECG pathway is mainly involved in pathways related to cancer and diabetes,as well as related disease pathways.The molecular docking results showed that there was good binding activity between the two,and isoflavoursol and TNF were the most tightly bound.Conclusion:The mechanism of action of the Tibetan medicine Euphorbia macrocarpus-Baihua gentian-Tianzhu Huang-Muxiang in the treatment of pulmonary bullae has multiple components,multiple targets and multiple pathways,which provides a reference for further exploration of the mechanism.
作者
扎西加
旦松扎巴
Zhaxijia;Dansongzhaba(Department of Tibetan Medicine,Tibet University of Tibetan Medicine,Lhasa 850000,China)
出处
《中国民族医药杂志》
2025年第4期54-58,共5页
Journal of Medicine and Pharmacy of Chinese Minorities
关键词
藏药大果大戟-白花龙胆-天竺黄-木香
肺大泡
网络药理学
分子对接
作用机制
Tibetan medicine Euphorbia macrocarpus-Gentian alba-Tianzhu yellow-wood
alveoli
network pharmacology:molecular docking
Mechanism of action
