目的 通過網(wǎng)絡(luò)藥理學(xué)、分子對接探究黃精治療妊娠期糖尿病的活性成分及作用機制。方法 通過TCMSP、TCMIP和BATMAN-TCM數(shù)據(jù)庫篩選黃精活性成分，借助SwissTargetPrediction數(shù)據(jù)庫篩選黃精活性成分的潛在作用靶點，利用GeneCards、DisGeNET和OMIM檢索妊娠期糖尿病的疾病靶點，使用Venny 2.1繪制韋恩圖獲得共同靶點，借助STRING數(shù)據(jù)庫繪制交集靶點蛋白互作網(wǎng)絡(luò)（PPI）、Cytoscape 3.10.0軟件篩選關(guān)鍵靶點。利用微生信在線平臺進行基因本體論（GO）功能和京都基因和基因百科全書（KEGG）富集分析。使用Cytoscape 3.10.0構(gòu)建“藥物-成分-靶點-通路-疾病”網(wǎng)絡(luò)圖并行拓撲學(xué)分析。利用AutoDock Vina軟件行分子對接，Pymol 2.4軟件將結(jié)果可視化。結(jié)果 得到22種黃精活性成分，102個黃精與妊娠期糖尿病的共同靶點。黃精治療妊娠期糖尿病作用的主要成分有5,4′-二羥基黃酮、黃芩素、新甘草苷、甘草素，作用于核心靶點表皮生長因子受體（EGFR）、過氧化物酶體增生激活受體γ（PPARG）、雌激素受體1（ESR1）、前列腺素內(nèi)過氧化物合成酶2（PTGS2），調(diào)控磷脂酰肌醇3激酶（PI3K）/蛋白激酶B（Akt）信號通路、高級糖基化終產(chǎn)物（AGEs）-晚期糖基化終產(chǎn)物受體（RAGE）等通路發(fā)揮治療妊娠期糖尿病的作用。分子對接結(jié)果表明黃精的活性成分5,4′-二羥基黃酮、黃芩素、新甘草苷、甘草素與關(guān)鍵靶點PTGS2、PPARG、ESR1、EGFR、低氧誘導(dǎo)因子-1A（HIF-1A）結(jié)合能力好。結(jié)論 黃精主要通過作用于PTGS2、PPARG、ESR1、EGFR等靶點，調(diào)控PI3K/Akt、AMPK等信號通路治療妊娠期糖尿。

Objective To explore the components and mechanism of Polygonati Rhizoma in treatment of gestational diabetes mellitus by network pharmacology and molecular docking. Methods The active components of Polygonati Rhizoma were screened through the TCMSP, TCMIP, and BATMAN-TCM database, and the potential targets of the active components were screened through the SwissTargetPrediction database. The disease targets of gestational diabetes mellitus were retrieved through GeneCards, DisGeNET, and OMIM. The Venny 2.1 software was used to draw a Venn diagram to obtain the common targets. The STRING database was used to draw the PPI of the intersection targets, and the Cytoscape 3.10.0 software was used to screen the key targets. The Weishengxin online platform was used for GO function and KEGG enrichment analysis. The “drug–component–target–pathway–disease” network diagram was constructed using Cytoscape 3.10.0 and topological analysis was performed. Molecular docking was performed using AutoDock Vina software, and the results were visualized using Pymol 2.4 software. Results 22 Active components of Polygonati Rhizoma and 102 common targets of Polygonati Rhizoma and gestational diabetes mellitus were obtained. The main components of Polygonati Rhizoma in treatment of gestational diabetes mellitus were 5,4'-dihydroxyflavone, baicalein, neoliquiritin, and liquiritigenin, which act on the core targets EGFR, PPARG, ESR1, and PTGS2, regulated the PI3K/Akt signaling pathway, AMPK signaling pathway and other pathways plays a role in treatment of gestational diabetes mellitus. The molecular docking results showed that the active components of Polygonati Rhizoma, 5,4'-dihydroxyflavone, baicalein, neoliquiritin, and liquiritigenin had good binding ability with the key targets EGFR, PPARG, ESR1, and PTGS2. Conclusion Polygonati Rhizoma mainly treats gestational diabetes mellitus by acting on PTGS2, PPARG, ESR1, EGFR targets, and regulating PI3K/Akt signaling pathway, AMPK signaling pathway.

R285.5

泰安市科技創(chuàng)新發(fā)展項目（ 2020NS141， 2021NS372， 2023NS440）