目的 基于網(wǎng)絡(luò)藥理學(xué)及分子對接探討黃芩治療糖尿病的作用機(jī)制。方法 從中藥系統(tǒng)藥理學(xué)數(shù)據(jù)庫與分析平臺（TCMSP）數(shù)據(jù)庫中篩選黃芩的主要生物活性成分及其作用靶點(diǎn)，在GeneCards、OMIM、TTD、PharmGkb等數(shù)據(jù)庫中獲取與糖尿病相關(guān)的疾病靶點(diǎn)。構(gòu)建糖尿病與黃芩的作用靶點(diǎn)韋恩圖，獲得兩者之間的共有靶點(diǎn)。借助STRING數(shù)據(jù)庫生成黃芩治療糖尿病的蛋白互作網(wǎng)絡(luò)（PPI），導(dǎo)出核心靶點(diǎn)，并通過Cytoscape 3.9.1軟件繪制“疾病–藥物–有效成分–作用靶點(diǎn)”網(wǎng)絡(luò)圖。結(jié)合Bioconductor數(shù)據(jù)庫和R 4.3.2軟件，對黃芩與糖尿病的交集基因進(jìn)行基因本體（GO）和京都基因與基因組百科全書（KEGG）富集分析。為了進(jìn)一步驗(yàn)證藥物與靶點(diǎn)之間的相互作用關(guān)系，采用分子對接技術(shù)進(jìn)行深入研究。結(jié)果 經(jīng)過篩選，成功識別了36個(gè)黃芩主要活性成分，19 201個(gè)與疾病相關(guān)的靶點(diǎn)基因，96個(gè)藥物靶點(diǎn)以及94個(gè)共有靶點(diǎn)，核心靶點(diǎn)主要涵蓋蛋白激酶B1（Akt1）、白細(xì)胞介素-6（IL-6）、JUN、環(huán)加氧酶2（PTGS2）和雌激素受體1（ESR1）等關(guān)鍵蛋白。GO富集結(jié)果顯示有1 368個(gè)生物過程、165個(gè)分子功能、29個(gè)細(xì)胞組成。KEGG富集分析得到150條通路。分子對接結(jié)果顯示，黃芩主要活性成分為漢黃芩素、黃芩素、豆甾醇，與疾病核心靶點(diǎn)Akt1、IL-6、JUN對接情況良好。結(jié)論 黃芩可能通過主要活性成分漢黃芩素、黃芩素、豆甾醇調(diào)節(jié)Akt1、IL-6、JUN等靶點(diǎn)治療糖尿病，初步闡明了黃芩治療糖尿病可能的作用機(jī)制，為糖尿病的臨床治療及預(yù)防提供理論依據(jù)。

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

國家自然科學(xué)基金資助項(xiàng)目（82073663）；陜西省自然科學(xué)基金面上項(xiàng)目（2021JM-240）；陜西省重點(diǎn)研發(fā)計(jì)劃項(xiàng)目（2018SF-061）