目的 通過網(wǎng)絡(luò)藥理學(xué)與指紋圖譜預(yù)測(cè)安宮牛黃丸中的潛在質(zhì)量標(biāo)志物（Q-Marker）。方法 應(yīng)用網(wǎng)絡(luò)藥理學(xué)篩選和分析安宮牛黃丸活性成分及臨床適應(yīng)證（卒中、高熱昏迷、腦炎、腦出血及癲癇）的作用靶點(diǎn)和通路，并尋找關(guān)鍵活性成分；應(yīng)用超高效液相色譜（UPLC）構(gòu)建安宮牛黃丸的指紋圖譜，結(jié)合網(wǎng)絡(luò)藥理學(xué)預(yù)測(cè)其潛在的Q-Marker，并使用AutoDock Vina軟件對(duì)潛在的Q-Marker與關(guān)鍵靶點(diǎn)進(jìn)行分子對(duì)接驗(yàn)證。結(jié)果 收集得到安宮牛黃丸活性成分128個(gè)，經(jīng)過篩選得到10個(gè)核心靶點(diǎn)（STAT3、AKT1、MAPK1等）和7個(gè)關(guān)鍵活性成分（小檗堿、槲皮素、漢黃芩素、黃芩素、熊果酸、黃芩苷及麝香酮），涉及炎癥反應(yīng)、細(xì)胞免疫、脂質(zhì)代謝等相關(guān)機(jī)制。安宮牛黃丸的UPLC指紋圖譜，標(biāo)定22個(gè)共有峰，并指認(rèn)出15個(gè)色譜峰，結(jié)合網(wǎng)絡(luò)藥理學(xué)篩選出的關(guān)鍵活性成分初步預(yù)測(cè)4個(gè)成分為其潛在的Q-Marker，分別是小檗堿、黃芩苷、黃芩素、漢黃芩素，涉及的關(guān)鍵生物通路包括AGEs-RAGE通路、PI3K-Akt通路以及MAPK通路等。結(jié)論 借助網(wǎng)絡(luò)藥理學(xué)結(jié)合UPLC指紋圖譜分析預(yù)測(cè)得到安宮牛黃丸潛在的Q-Marker分別為小檗堿、黃芩苷、黃芩素、漢黃芩素，為其全面質(zhì)量控制提供依據(jù)。

Objective To predict the quality markers (Q-Marker) of Angong Niuhuang Pill based on network pharmacology and fingerprint. Methods The related targets and pathways of the active components and clinical indications including stroke, hyperthermic coma, encephalitis, cerebral hemorrhage and epilepsy of Angong Niuhuang Pill were retrieved through the related database by network pharmacology and predict the key components. The fingerprint of the prescription were established by using Ultra Performance Liquid Chromatography (UPLC), and to predict the potential Q-Marker of the prescription with network pharmacology. The molecular docking was used to verify the results of potential quality markers and key targets with Auto Dock Vina. Results A total of 128 active components of Angong Niuhuang Pill were collected and 10 core targets which were STAT3, AKT1, MAPK1, etc., and seven key components, namely berberine, quercetin, wogonin, baicalein, ursolic acid, baicalin and muskone were screened out, which were involved in inflammatory response, cellular immunity, lipid metabolism and other related mechanisms. A total of 22 common peaks were obtained in the UPLC fingerprint of the prescription, and 15 chromatographic peaks were identified. It was preliminarily predicted that the four components of berberine, baicalin, baicalein, wogonin were the potential Q-Markers of the prescription with the key active ingredients screened out by network pharmacology. The key biological pathways were identified, including AGEs-RAGE pathway, PI3K-Akt Pathway, and MAPK pathways. Conclusion The Q-Marker of Angong Niuhuang Pill were analyzed by network pharmacology and fingerprint, which provided reference for quality control of the prescription, and for further study on the mechanism of Angong Niuhuang Pill.

R285.5

山西中醫(yī)藥大學(xué)科技創(chuàng)新團(tuán)隊(duì)（2022TD2007）；山西省重點(diǎn)研發(fā)計(jì)劃項(xiàng)目（201903D311012）；山西傳統(tǒng)名優(yōu)及大品種中成藥提質(zhì)增效關(guān)鍵技術(shù)研究；中央引導(dǎo)地方科技發(fā)展資金項(xiàng)目（YDZJSX2021C033）；名優(yōu)晉藥再開發(fā)山西省重點(diǎn)實(shí)驗(yàn)室項(xiàng)目（202104010910001）；地產(chǎn)中藥功效物質(zhì)研究與利用山西省重點(diǎn)實(shí)驗(yàn)室項(xiàng)目（201605D111004）