摘要
目的:基于网络药理学及分子对接探讨二至丸对非小细胞肺癌的作用机制,为新型抗癌中医药物的研发提供科学依据。方法:通过中药系统药理数据库和分析平台(TCMSP)收集墨旱莲、女贞子的主要化学成分,根据药物分布、吸收、代谢、排泄(ADME)筛选药物活性成分,并获取对应靶点;通过Drugbank、Genecards、OMIM数据库获得非小细胞肺癌(non-small cell lung cancer,NSCLC)的重要靶点并去除重复值,利用String数据库进行蛋白质相互作用分析,构建PPI网络;使用Cytoscape3.7.1构建“二至丸成分-非小细胞肺癌靶点”网络,最后通过进行分子对接验证。并利用Cytoscape3.7.1软件筛选出排名靠前的核心靶点;使用R语言对PPI中的靶点进行基因本体(GO)功能及京都基因和基因组(KEGG)信号通路富集分析。结果:二至丸检索获得21个活性成分,去重之后获得205个药物靶点,NSCLC检索取得1935个疾病靶点,两者取交集,共获得132个共同交集靶点。PPI分析得到TP53、AKT1、MAPK1、RELA为核心的基因靶点,经过分子对接,发现二至丸中的槲皮素、木犀草素、山奈酚、β-谷甾醇、金合欢素与TP53、AKT1、MAPK1、RELA靶点结合良好,匹配度高。结论:二至丸可能是通过AGE-RAGE通路、IL-17信号通路、TNF信号通路参与调节非小细胞肺癌。
This paper explores the mechanism of Erzhi pills on non-small cell lung cancer(NSCLC)based on network pharmacology and molecular docking,so as to provide scientific basis for the development of new anti-cancer TCM drugs.The effective chemical components of Eclipta prostrate L.and Ligustrum lucidum Ait.were collected in Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform(TCMSP),the effective components and corresponding targets were collected according to drug distribution,absorption,metabolism and excretion(ADME).The vital targets of NSCLC were obtained in Drugbank,Genecards and OMIM databases,and repeated values were removed.The protein interaction was analyzed by String database and the PPI network was constructed.The Erzhi pills components-NSCLC network was constructed by using Cytoscape3.7.1.Molecular docking was performed for verification.Cytoscape3.7.1 was used to select the top core targets.The gene ontology(GO)function and Kyoto encyclopedia genes and genomes(KEGG)signaling pathway enrichment were analyzed by using R language for the targets in PPI.Through network pharmacological analysis,21 effective ingredients were obtained in Erzhi pills,205 drug targets were obtained after removing repeated values,1935 disease targets were obtained for NSCLC,and 132 drug-disease common targets were obtained.PPI analysis showed that TP53,AKT1,MAPK1 and RELA were the core gene targets.Through molecular docking,it was found that quercetin,luteolin,kaempferol,β-sitosterol and acacetin in Erzhi pills were well combined with the core gene targets.Erzhi pills might be involved in the regulation of non-small cell lung cancer through AGE-RAGE pathway,IL-17 signaling pathway and TNF signaling pathway.
作者
李若尘
田津
汪鸣霄
周洵
LI Ruochen;TIAN Jin;WANG Mingxiao;ZHOU Xun(Guizhou University of Traditional Chinese Medicine,Guiyang 550003,China;The Second Affiliated Hospital of Guizhou University of Traditional Chinese Medicine,Guiyang 550003,China;Zhu Zhusheng National Famous Old Chinese Medicine Expert Inheritance Studio,Guiyang 550003,China)
出处
《贵州科学》
2024年第1期33-39,共7页
Guizhou Science
基金
国家中医药管理局全国名老中医专家传承工作室建设项目(国中医药办人教函〔2022〕75号)
朱祝生全国名老中医药专家传承工作室。
关键词
二至丸
非小细胞肺癌
网络药理学
靶点预测
Erzhi pills
non-small cell lung cancer
network pharmacology
target prediction
