基于网络药理学和分子对接探究琼玉膏治疗肺结核的作用机制OA
Mechanism of action of Qiongyu Paste in treating pulmonary tuberculosis based on network pharmacology and molecular docking
目的 基于网络药理学和分子对接探究琼玉膏治疗肺结核的作用机制.方法 利用TCMSP、PubChem、SwissTar-getPrediction数据库,以类药性(DL)≥0.18、口服生物利用度(OB)≥30%为筛选标准,筛选琼玉膏有效成分及其作用靶点;随后在GeneCards(设置筛选条件为"Relevance score≥10")、OMIM 和TTD 数据库中寻找与肺结核相关的目标靶点;使用韦恩图识别出药物与疾病的交集靶点;通过STRING 数据库以"medium confidence(0.900)"获取蛋白质-蛋白质相互作用(PPI)网络,并运用Cytoscape 3.9.1 工具进行图形化处理,构建交集靶点PPI网络;运用Metascape数据库进行基因本体论(GO)功能富集分析和京都基因与基因组百科全书(KEGG)通路富集分析.结果 琼玉膏筛选得到 84 个有效活性成分,取交集后共有129 个潜在作用靶点,最终确定叶西定、五味子脂乙等 8 个核心活性成分,以及信号转导及转录激活因子 3(STAT3)、肿瘤蛋白 53(TP53)等 8 个核心靶点蛋白.GO功能富集分析结果显示,在生物过程(BP)层面,主要涉及细胞表面受体蛋白酪氨酸激酶信号通路、外部刺激的正向调节反应、丝裂原活化蛋白激酶(MAPK)级联反应调控等过程;在分子功能(MF)层面,主要涉及蛋白激酶活性、磷酸酶结合等功能;在细胞组成(CC)层面,相关靶点主要富集于受体复合物、细胞质膜、囊泡腔等组分.通过KEGG 富集分析,识别出 259 个相关通路.分子对接研究表明,琼玉膏的 8 个核心成分与STAT3、TP53、SRC、PIK3CA、HRAS、PTPN11、蛋白激酶B(AKT1)和表皮生长因子受体(EGFR)之间呈现出良好的结合效果.结论 琼玉膏治疗肺结核具有多成分、多靶点、多途径的作用特点,初步揭示了中药复方靶向治疗疾病的特性,同时预测了琼玉膏治疗肺结核的作用机制.
Objective To investigate the mechanism of action of Qiongyu Paste in treating pulmonary tuberculosis based on network pharmacology and molecular docking.Methods TCMSP,PubChem,and SwissTargetPrediction databases were used to screen the active constituents of Qiongyu Paste and their corresponding targets,with screening criteria of drug-likeness(DL)≥0.18 and oral bioavailability(OB)≥30%.Subsequently,targets related to pulmonary tuberculosis were retrieved from GeneCards(with a relevance score≥10),OMIM,and TTD databases.The intersecting targets between the drug and the disease were identified using a Venn diagram.A protein-protein interaction(PPI)network was obtained from the STRING database with a medium confidence score of 0.900,and graphical processing was performed using Cytoscape version 3.9.1 to construct the PPI network of the intersecting targets.Gene Ontology(GO)functional enrichment analysis and Kyoto Encyclopedia of Genes and Genomes(KEGG)pathway enrichment analysis were performed using Metascape database.Results A total of 84 active components were screened from Qiongyu Paste,and 129 potential targets were obtained after intersecting.Eight core active components,including foliosidine and gomisin B,as well as eight core target proteins,including signal transducer and activator of transcription 3(STAT3)and tumor protein p53(TP53),were finally identified.GO functional enrichment analysis revealed that,in terms of biological processes(BP),the main processes involved were cell surface receptor protein tyrosine kinase signaling pathway,positive regulation of response to external stimuli,and regulation of mitogen-activated protein kinase(MAPK)cascade;in terms of molecular functions(MF),the main functions included protein kinase activity and phosphatase binding;in terms of cellular components(CC),the relevant targets were mainly enriched in receptor complex,plasma membrane,and vesicle lumen.Through KEGG enrichment analysis,259 related pathways were identified.Molecular docking studies indicated that the eight core components of Qiongyu Paste exhibited good binding affinity with STAT3,TP53,SRC,PIK3CA,HRAS,PTPN11,protein kinase B(AKT1),and epidermal growth factor receptor(EGFR).Conclusion The treatment of pulmonary tuberculosis with Qiongyu Paste is characterized by multi-component,multi-target,and multi-pathway features.This study preliminarily reveals the characteristics of targeted therapy of a compound Chinese medicine formula and predicts the mechanism of action of Qiongyu Paste in treating pulmonary tuberculosis.
陈双花;李群;邱敏;余绍福
怀化市中心医院(怀化市肿瘤医院),湖南 怀化 418000怀化市中心医院(怀化市肿瘤医院),湖南 怀化 418000怀化市中心医院(怀化市肿瘤医院),湖南 怀化 418000怀化市中心医院(怀化市肿瘤医院),湖南 怀化 418000
医药卫生
肺结核琼玉膏网络药理学作用机制分子对接
pulmonary tuberculosisQiongyu Pastenetwork pharmacologymechanism of actionmolecular docking
《药食同源杂志》 2026 (3)
224-233,10
湖南省中医药科研课题(D2024071).
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