目的 基于网络药理学及分子对接探讨黄芩治疗糖尿病的作用机制。方法 从中药系统药理学数据库与分析平台（TCMSP）数据库中筛选黄芩的主要生物活性成分及其作用靶点，在GeneCards、OMIM、TTD、PharmGkb等数据库中获取与糖尿病相关的疾病靶点。构建糖尿病与黄芩的作用靶点韦恩图，获得两者之间的共有靶点。借助STRING数据库生成黄芩治疗糖尿病的蛋白互作网络（PPI），导出核心靶点，并通过Cytoscape 3.9.1软件绘制“疾病–药物–有效成分–作用靶点”网络图。结合Bioconductor数据库和R 4.3.2软件，对黄芩与糖尿病的交集基因进行基因本体（GO）和京都基因与基因组百科全书（KEGG）富集分析。为了进一步验证药物与靶点之间的相互作用关系，采用分子对接技术进行深入研究。结果 经过筛选，成功识别了36个黄芩主要活性成分，19 201个与疾病相关的靶点基因，96个药物靶点以及94个共有靶点，核心靶点主要涵盖蛋白激酶B1（Akt1）、白细胞介素-6（IL-6）、JUN、环加氧酶2（PTGS2）和雌激素受体1（ESR1）等关键蛋白。GO富集结果显示有1 368个生物过程、165个分子功能、29个细胞组成。KEGG富集分析得到150条通路。分子对接结果显示，黄芩主要活性成分为汉黄芩素、黄芩素、豆甾醇，与疾病核心靶点Akt1、IL-6、JUN对接情况良好。结论 黄芩可能通过主要活性成分汉黄芩素、黄芩素、豆甾醇调节Akt1、IL-6、JUN等靶点治疗糖尿病，初步阐明了黄芩治疗糖尿病可能的作用机制，为糖尿病的临床治疗及预防提供理论依据。

Objective To discuss the mechanism of Scutellaria baicalensis in treatment of diabetes based on network pharmacology and molecular docking. Methods The main biological active components and business objectives of the S. baicalensis group come from the traditional Chinese medicine systems pharmacology database and analysis platform (TCMSP) database, and diabetes disease-related disease objectives come from databases such as GeneCards, OMIM, TTD, and PharmGkb. To get a common purpose, a Venn diagram was built between diabetes and S. baicalensis. Using the STRING database to generate a protein plot (PPI) of S. baicalensis treating diabetes and to derive a central target using Cytoscape 3.9.1 software, a disease-drugs-effective-components- target-points network diagram can be created. Using Bioconductor database and R 4.3.2 software to jointly analyse gene ontology (GO) and Kyoto encyclopedia of genes and genomes (KEGG) multi-target points of S. baicalensis and diabetes and finally to verify the relationship between drugs and disease target using molecular docking technique. Results After screening, 36 main active components of S. baicalensis were obtained, including 19 201 disease targets and 96 drug targets, with a total of 94 targets. The main targets were mainly proteins such as Akt1, IL-6, JUN, PTGS2, and ESR1. The GO enrichment analysis identified a total of 1 368 biological processes, 165 molecular functions, and 29 cellular components. Additionally, 150 pathways were highlighted in the enrichment analysis. The molecular binding results indicate that key active components of S. baicalensis, such as wogonin, baicalein, and stigmasterol, exhibit significant protective effects on central targets Akt1, IL-6, and JUN. Conclusion S. baicalensis may regulate Akt1, IL-6, JUN and other targets through main active components of wogonin, baicalein and stigmasterol, so as to achieve the purpose of treating diabetes. This study sheds light on the potential mechanism of S. baicalensis in treating diabetes, offering a theoretical framework for future clinical management and prevention of the disease.

R914

国家自然科学基金资助项目（82073663）；陕西省自然科学基金面上项目（2021JM-240）；陕西省重点研发计划项目（2018SF-061）