基于网络药理学和分子对接分析解毒胜湿汤治疗病毒性肺炎作用机制
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R285

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苏州市科技发展计划项目(SKYD2023029,SKYD2023210)


Analysis of Action Mechanism of Jiedu Shengshi Decoction in Treating Viral Pneumo⁃ nia Based on Network Pharmacology and Molecular Docking
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    摘要:

    目的:采取网络药理学与分子对接技术分析解毒胜湿汤治疗病毒性肺炎作用机制。方法:应用中 药系统药理学数据库与分析平台(TCMSP) 获取中药有效成分,利用GeneCards、OMIM数据库检索疾病相关 基因,将中药基因与疾病基因进行交集分析,使用STRING平台构建蛋白质互作(PPI) 网络,借助Cytoscape 软件对共同基因进行分析,采用DAVID平台对交集基因进行基因本体(GO) 功能分析及京都基因与基因组百 科全书(KEGG) 通路富集分析;采用AutoDock Tools、POCASA等软件进行分子对接,验证分析结果的准确 性。结果:获得中药有效成分69个,作用基因246个,药物-疾病交集靶点191个;获得5个核心成分为槲皮 素、山柰酚、β-谷甾醇、豆甾醇、木犀草素,关键靶点为肿瘤蛋白p53基因(TP53)、JUN原癌基因(JUN)、 丝氨酸/苏氨酸蛋白激酶1 (AKT1)、肿瘤坏死因子(TNF)、白细胞介素(IL) -6、丝裂原活化蛋白激酶3 (MAPK3)、丝裂原活化蛋白激酶1(MAPK1)、半胱天冬酶3(CASP3)、IL-1β、FOS。GO分析显示解毒胜湿 汤治疗病毒性肺炎的生物过程主要富集于信号转导、基因表达正调控、凋亡过程负调控、外源性刺激应答、炎 症反应、细胞增殖正调节、细胞凋亡正调控、细胞对脂多糖应答及缺氧应答等。KEGG通路主要富集于MAPK、 磷脂酰肌醇-3激酶(PI3K) -AKT、核因子(NF) -κB等信号通路。分子对接显示核心成分与关键靶点均有 良好的对接活性。结论:解毒胜湿汤治疗病毒性肺炎的作用机制可能是通过槲皮素、木犀草素、豆甾醇等活 性成分经过MAPK、PI3K-AKT/AKT等信号通路,作用于AKT1、IL-6、TNF、JUN、TP53等关键靶点,影响信 号传导、炎症反应、凋亡调控等多个生物过程。

    Abstract:

    Abstract:Objective:To analyze the action mechanism of Jiedu Shengshi Decoction in treating viral pneumonia using network pharmacology and molecular docking techniques. Methods:The Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform(TCMSP) was used to obtain the active components of the Chinese medicine. Disease-related genes were retrieved from the GeneCards and OMIM databases; intersection analysis was performed between the Chinese medicine genes and disease genes; the STRING platform was used to construct a protein-protein interaction(PPI)network,and Cytoscape software was used to analyze the common genes;the DAVID platform was employed for Gene Ontology(GO)functional analysis and Kyoto Encyclopedia of Genes and Genomes (KEGG)pathway enrichment analysis of the intersecting genes. AutoDock Tools and POCASA software were used for molecular docking to verify the accuracy of the analysis results. Results:A total of 69 active components and 246 target genes of the Chinese medicine were identified,with 191 intersecting drug-disease targets;five core components were identified:quercetin,kaempferol,β-sitosterol,stigmasterol,and luteolin. Key targets included tumor protein p53 (TP53), JUN proto-oncogene(JUN), serine/threonine protein kinase 1(AKT1), tumor necrosis factor(TNF), interleukin(IL)-6 ,mitogen-activated protein kinase 3(MAPK3),mitogen-activated protein kinase 1(MAPK1), caspase-3(CASP3),IL-1β,and FOS. GO analysis indicated that the biological processes involved in the treatment of viral pneumonia with Jiedu Shengshi Decoction were mainly enriched in signal transduction,positive regulation of gene expression,negative regulation of the apoptotic process,response to external stimuli,inflammatory response,positive regulation of cell proliferation,positive regulation of cell apoptosis,response to lipopolysaccharide,and response to hypoxia. KEGG pathway analysis showed enrichment in MAPK signaling pathway, PI3K-AKT signaling pathway, NF -κB signaling pathway, among others. Molecular docking demonstrated good docking activity between the core components and key targets. Conclusion: The action mechanism of Jiedu Shengshi Decoction in treating viral pneumonia may involve active components such as quercetin, luteolin, and stigmasterol acting on key targets like AKT1, IL-6, TNF, JUN, and TP53 through signaling pathways such as MAPK and PI3K-AKT/AKT, affecting multiple biological processes including signal transduction,inflammatory response,and apoptosis regulation.

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周轶群,王鑫,刘昊辉,尹浩,唐晓龙,金庆雷,金庆江,陈仁寿.基于网络药理学和分子对接分析解毒胜湿汤治疗病毒性肺炎作用机制[J].新中医,2025,57(19):179-186

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  • 在线发布日期: 2025-10-20
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