基于网络药理学与分子对接的苓甘五味姜辛汤治疗慢性阻塞性肺疾病潜在机制研究OA
Study on the potential mechanism of Linggan Wuwei Jiangxin decoction in the treatment of chronic obstructive pulmonary disease based on network pharmacology and molecular docking
目的:通过网络药理学与分子对接相结合深入研究苓甘五味姜辛汤治疗慢性阻塞性肺疾病(简称慢阻肺)的潜在分子机制.方法:采用 Strawberry Perl 编程语言整合苓甘五味姜辛汤在 TCMSP 数据库中检索出的药物靶点信息,在GeneCards、OMIM、DisGeNET、PharmGKB、TTD 及 DrugBank 五大疾病数据库中检索慢阻肺相关靶点信息.通过 UniProt数据库标准化靶点命名后,利用 R 语言对疾病与药物的交集靶点进行分析,在 STRING 平台构建蛋白质-蛋白质相互作用网络,通过 Cytoscape 3.10.3 软件构建交集靶点拓扑图、"成分-靶点-通路"网络,利用拓扑分析筛选出关键成分,采用 AutoDock Vina 软件平台完成配体-受体对接并分析.结果:本研究表明,该方剂通过黄酮类(如槲皮素、山柰酚和柚皮素)、异黄酮衍生物(7-甲氧基-2-甲基异黄酮)及甾醇类(β-谷甾醇)等主要活性成分靶向调控 C-C 基序趋化因子配体 2(C-C motif ligand 2,CCL2)、C-X-C 基序趋化因子配体 8(C-X-C motif chemokine ligand 8,CXCL8)、干扰素-γ(interferon gamma,IFNG)、白细胞介素(interleukin,IL)-1β、IL-6、肿瘤坏死因子(tumor necrosis factor,TNF)等相关因子,主要调控晚期糖基化终末产物(advanced glycation end product,AGE)-晚期糖基化终末产物受体(advanced glycation end product receptor,RAGE)、IL-17、TNF 等信号通路,发挥抗炎性反应、抗氧化、减轻纤维化及抑制细胞凋亡等效应.分子对接结果显示,槲皮素与 TNF 的自由结合能最低,证实了该方剂的核心成分与靶点蛋白之间具有较好的结合活性.结论:本研究通过网络药理学和分子对接揭示了苓甘五味姜辛汤治疗慢阻肺的内涵,以多成分-多靶点-多通路作用机制为传统方剂的现代化研究提供了理论依据.
Objective:To study the potential molecular mechanism of the Linggan Wuwei Jiangxin decoction(苓甘五味姜辛汤)for chronic obstructive pulmonary disease(COPD)through the integrated approach of network pharmacology and molecular docking.Methods:The drug target information of the Linggan Wuwei Jiangxin decoction was retrieved from the TCMSP database using the Strawberry Perl programming language.COPD-related target information was retrieved from five major disease databases:GeneCards,OMIM,DisGeNET,PharmGKB,TTD,and DrugBank.After standardizing the target genes nomenclature via the UniProt database,R language was employed to conduct intersection analysis on the target genes of diseases and drugs.A protein-protein interaction(PPI)network was constructed on the STRING platform,and topological graphs of intersecting target genes as well as"component-target-pathway"networks were built using Cytoscape 3.10.3 software.Key components were screened out through topological analysis.Molecular docking between ligands and receptors was completed and analyzed on the AutoDock Vina software platform.Results:This study showed that the formula targeted and regulated CCL2,CXCL8,IFNG,IL-1β,IL-6,TNF and other related factors through flavonoids(such as quercetin,kaempferol and naringenin),isoflavone derivatives(7-methoxy-2-methylisoflavones)and sterols(β-sitosterol),and mainly regulated signaling pathways such as AGE-RAGE,IL-17,TNF,etc.,and exerted anti-inflammatory and antioxidant effects,alleviated fibrosis,and inhibited apoptosis.The molecular docking results showed that quercetin had the lowest free binding energy with TNF,followed by kaempferol with TNF and 7-methoxy-2-methyl isoflavone with TNF,which confirmed that the core components of the formula had good binding affinity with the target proteins.Conclusion:This study elucidates the mechanism of the Linggan Wuwei Jiangxin decoction in the treatment of COPD through network pharmacology and molecular docking,and provides a scientific basis for the modernization of traditional prescriptions via multi-component,multi-target,and multi-pathway mode.
陈雨昂;刘自立;陈瑞丽;潘婷婷;刘昕
贵州中医药大学,贵州 贵阳,550001||贵州中医药大学第一附属医院,贵州 贵阳,550001贵州中医药大学,贵州 贵阳,550001||贵州中医药大学第一附属医院,贵州 贵阳,550001贵州中医药大学,贵州 贵阳,550001||贵州中医药大学第一附属医院,贵州 贵阳,550001贵州中医药大学,贵州 贵阳,550001||贵州中医药大学第一附属医院,贵州 贵阳,550001贵州中医药大学第一附属医院,贵州 贵阳,550001
医药卫生
网络药理学分子对接慢性阻塞性肺疾病苓甘五味姜辛汤
Network pharmacologyMolecular dockingChronic obstructive pulmonary diseaseThe Linggan Wuwei Jiangxin decoction
《中医临床研究》 2026 (6)
43-54,12
贵州省科技计划厅项目(黔科合支撑[2021]一般011)贵州中医药大学研究生教育创新计划项目(研究生科研基金项目)(YCXKYS2025014).
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