| 摘要: |
| 目的：运用网络药理学及分子对接技术预测并验证苏子降气汤治疗哮喘的作用机制。方法：通过TCMSP和UniProt数据库预测苏子降气汤的活性成分及靶点，根据GeneCards、OMIM、TTD、DisGeNET数据库筛选哮喘相关靶点，利用Venny 2.1平台筛选中药和疾病共同基因，利用Cytoscape 3.9.1进行可视化分析；利用 STRING 数据库构建蛋白质-蛋白质相互作用（PPI）网络图，利用Bioconductor 数据库和R版本4.1.3 (64 bit)软件进行基因本体（GO）功能和京都基因与基因组百科全书（KEGG）通路富集分析，并通过 Autodock 软件对核心成分及靶点进行分子对接。结果：筛选出54种化合物，257个靶点，涉及哮喘的治疗靶点共134个。其中槲皮素、木犀草素、丹参酮ⅡA、黄芩素等为关键活性成分。丝裂原激活蛋白激酶14（MAPK14）、表皮生长因子受体（FGFR）、原癌基因蛋白(MYC)、丝氨酸/苏氨酸蛋白激酶(AKT1)、缺氧诱导因子1A（HIF1A）、肿瘤蛋白P53(TP53) 为关键基因靶点。GO功能和KEGG通路富集分析得到人巨细胞病毒感染、MAPK信号通路、磷脂酰肌醇-3-激酶-蛋白激酶B(PI3K-Akt)信号通路、肿瘤坏死因子(TNF)信号通路、白细胞介素-17(IL-17)信号通路等多条信号通路。将核心成分与核心靶点进行分子对接验证，大部分结合能＜-5 kal·mol-1，具有较强的结合能力。结论：苏子降气汤通过抗炎、调节免疫等多靶点、多通路治疗哮喘，为后续分子机制研究提供了理论基础。 |
| 关键词: 哮喘 苏子降气汤 作用机制 网络药理学 分子对接 |
| DOI： |
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| Potential mechanism of Suzi Jiangqi decoction in treatment of asthma：An analysis based on network pharmacology and molecular docking |
| CHEN Guofang,GONG Sijia,SHU Wenhao |
| (The First Affiliated Hospital of Hunan University of Chinese Medicine，Changsha 410007，Hunan，China) |
| Abstract: |
| Objective：To predict and validate the mechanism of action of Suzi Jiangqi decoction in the treatment of childhood asthma based on network pharmacology and molecular docking.Methods：TCMSP and UniProt databases were used to predict the active components and targets of Suzi Jiangqi decoction，and GeneCards，OMIM，TTD，and DisGeNET databases were used to screen out the targets associated with asthma.Venny 2.1 platform was used to screen out the common genes of the traditional Chinese medicine and the disease，and Cytoscape 3.9.1 was used for visual analysis.STRING database was used to construct a protein-protein interaction network，and Bioconductor database and R 4.1.3 (64-bit) software were used to perform gene ontology (GO) functional enrichment analysis and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis.Autodock software was used to perform molecular docking of core components and targets.Results：A total of 54 compounds and 257 targets were screened out，among which 134 were therapeutic targets associated with asthma.Key active components included quercetin，luteolin，tanshinone IIA，and baicalein，and key gene targets were MAPK14，FGFR，MYC，AKT1，HIF1A，and TP53.GO functional enrichment analysis and KEGG pathway enrichment analysis obtained various pathways including the human cytomegalovirus infection pathway，the MAPK signaling pathway，the PI3K-Akt signaling pathway，the tumor necrosis factor signaling pathway，and the interleukin-17 signaling pathway.Molecular docking validation of the core components and targets showed a binding energy of <-5 kal·mol-1 in most cases，suggesting a relatively strong binding capacity.Conclusion：Suzi Jiangqi decoction exerts a therapeutic effect on asthma through multiple targets and pathways such as anti-inflammation and immunoregulation，which provides a theoretical basis for subsequent studies on molecular mechanism. |
| Key words: asthma Suzi Jiangqi decoction mechanism of action network pharmacology molecular docking |
