目的 通过网络药理学与指纹图谱预测安宫牛黄丸中的潜在质量标志物（Q-Marker）。方法 应用网络药理学筛选和分析安宫牛黄丸活性成分及临床适应证（卒中、高热昏迷、脑炎、脑出血及癫痫）的作用靶点和通路，并寻找关键活性成分；应用超高效液相色谱（UPLC）构建安宫牛黄丸的指纹图谱，结合网络药理学预测其潜在的Q-Marker，并使用AutoDock Vina软件对潜在的Q-Marker与关键靶点进行分子对接验证。结果 收集得到安宫牛黄丸活性成分128个，经过筛选得到10个核心靶点（STAT3、AKT1、MAPK1等）和7个关键活性成分（小檗碱、槲皮素、汉黄芩素、黄芩素、熊果酸、黄芩苷及麝香酮），涉及炎症反应、细胞免疫、脂质代谢等相关机制。安宫牛黄丸的UPLC指纹图谱，标定22个共有峰，并指认出15个色谱峰，结合网络药理学筛选出的关键活性成分初步预测4个成分为其潜在的Q-Marker，分别是小檗碱、黄芩苷、黄芩素、汉黄芩素，涉及的关键生物通路包括AGEs-RAGE通路、PI3K-Akt通路以及MAPK通路等。结论 借助网络药理学结合UPLC指纹图谱分析预测得到安宫牛黄丸潜在的Q-Marker分别为小檗碱、黄芩苷、黄芩素、汉黄芩素，为其全面质量控制提供依据。

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

山西中医药大学科技创新团队（2022TD2007）；山西省重点研发计划项目（201903D311012）；山西传统名优及大品种中成药提质增效关键技术研究；中央引导地方科技发展资金项目（YDZJSX2021C033）；名优晋药再开发山西省重点实验室项目（202104010910001）；地产中药功效物质研究与利用山西省重点实验室项目（201605D111004）