| 摘要: |
| 目的：基于网络药理学和分子对接技术探究黄芩-蔓荆子配伍治疗胃溃疡（gastric ulcer，GU）的潜在作用机制。方法：在中药系统药理学(Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform，TCMSP)、本草组鉴(a High-Throughput Experiment-and-Reference-Guided Database of Traditional Chinese Medicine，HERB)数据库检索黄芩、蔓荆子的有效活性成分，筛选与GU相关疾病靶点，同时运用人类在线孟德尔遗传数据库（Online Mendelian Inheritance in Man，OMIM）、人类基因数据库（Genecards Human Gene Database，GeneCards）和靶点数据库（Therapeutic Target Database，TTD）加以补充，通过基因、蛋白质相互作用关系检索工具（Search Tool for the Retrieval of Interacting Genes/Proteins，STRING）、韦恩2.1.0（Venny 2.1.0）平台筛选出关键靶点，并构建蛋白质-蛋白质相互作用（protein-protein interaction，PPI）网络，借助Cytoscape 3.9.1呈现网络分析。采用基因功能注释与集成分析数据库（Dateabase for Annotation,Visualization and Integrated Discovery，DAVID)进行共同靶点的基因本体（gene ontology，GO）功能和京都基因和基因组数据库（Kyoto Encyclopedia of Genes and Genomes，KEGG）通路富集分析，使用AutoDock 1.5.7及PyMoL 2.4.0进行分子对接。结果：黄芩-蔓荆子共包含62个有效成分，作用于125个共同靶点。经PPI网络筛选确定了肿瘤抑制蛋白p53（tumor protein P53，TP53），丝氨酸/苏氨酸激酶1（v-akt murine thymoma viral oncogene homolog 1，AKT1）等关键靶点。GO功能富集分析了723个条目，涉及基因表达的正调控和药物反应等过程、细胞外间隙和细胞外区等成分，涵盖酶结合和相同蛋白质结合等功能。KEGG通路共138个条目，涉及癌症途径等多条信号通路。分子对接结果显示，活性成分与关键靶点之间具有显著的结合能力。结论：黄芩-蔓荆子中的槲皮素、木犀草素等活性成分可能通过炎症、抗氧化、黏膜修复相关的多条通路，在治疗GU中起着重要作用。 |
| 关键词: 胃溃疡 黄芩 蔓荆子 网络药理学 分子对接 作用机制 |
| DOI： |
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| Mechanism of action of Scutellaria baicalensis-Fructus Viticis in treatment of gastric ulcer：A study based on network pharmacology and molecular docking |
| CHEN Junxi,HE Xingyu,ZHANG Shutao |
| (School of Clinical Medicine，Affiliated Hospital of Chengdu University，Chengdu 610106，Sichuan，China) |
| Abstract: |
| Objective：To investigate the potential mechanism of action of Scutellaria baicalensis-Fructus Viticis in the treatment of gastric ulcer (GU) based on network pharmacology and molecular docking.Methods：Traditional Chinese Medicine Systems Pharmacology Database (TCMSP) and Analysis Platform and a High-Throughput Experiment-and-Reference-Guided Database of Traditional Chinese Medicine (HERB) were used to obtain the effective active components of Scutellaria baicalensis and Fructus Viticis，and the disease targets associated with GU were obtained.Online Mendelian Inheritance in Man (OMIM)，Genecards Human Gene Database (GeneCards)，and Therapeutic Target Database (TTD) were used for supplementation，and Search Tool for the Retrieval of Interacting Genes/Proteins (STRING) platform and Venny 2.1.0 were used to obtain key targets and establish a protein-protein interaction (PPI) network.Cytoscape 3.9.1 was used for network analysis.Database for Annotation,Visualization and Integrated Discovery (DAVID),was used to perform the gene ontology (GO) functional enrichment analysis and the Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis，and AutoDock 1.5.7 and PyMoL 2.4.0 were used for molecular docking.Results：A total of 62 effective constituents were obtained for Scutellaria baicalensis-Fructus Viticis，which acted on 125 common targets.The PPI network analysis obtained the key targets including tumor protein P53(TP53) and v-akt murine thymoma viral oncogene homolog 1(AKT1).The GO functional enrichment analysis obtained 723 terms，involving the processes such aspositive regulation of gene expression and drug reaction and the components such as extracellular space and extracellular domain and covering the functions such as enzyme binding and protein binding.There were 138 KEGG pathways in total，involving multiple signaling pathways such as the cancer pathway.Molecular docking showed significant binding activity between active components and key targets.Conclusion：The active components such as quercetin and luteolin in Scutellaria baicalensis-Fructus Viticis play an important role in the treatment of GU through multiple pathways associated with inflammation，antioxidation，and mucosal repair. |
| Key words: gastric ulcer Scutellaria baicalensis Fructus Viticis network pharmacology molecular docking mechanism of action |
