Introduction

Angong Niuhuang Pills (AGNH), a Chinese patent medicine recommended in the “Diagnosis and Treatment Plan for COVID-19 (8th Edition),” may be clinically effective in treating COVID-19. The active components and signal pathways of AGNH through network pharmacology have been examined, and its potential mechanisms determined.

Methods

We screened the components in the Traditional Chinese Medicine Systems Pharmacology (TCMSP) via Drug-like properties (DL) and Oral bioavailability (OB); PharmMapper and GeneCards databases were used to collect components and COVID-19 related targets; KEGG pathway annotation and GO bioinformatics analysis were based on KOBAS3.0 database; “herb-components-targets-pathways” (H-C-T-P) network and protein-protein interaction network (PPI) were constructed by Cytoscape 3.6.1 software and STRING 10.5 database; we utilized virtual molecular docking to predict the binding ability of the active components and key proteins.

Results

A total of 87 components and 40 targets were screened in AGNH. The molecular docking results showed that the docking scores of the top 3 active components and the targets were all greater than 90.

Conclusion

Through network pharmacology research, we found that moslosooflavone, oroxylin A, and salvigenin in AGNH can combine with ACE2 and 3CL, and then are involved in the MAPK and JAK-STAT signaling pathways. Finally, it is suggested that AGNH may have a role in the treatment of COVID-19.

中文翻译：

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基于网络药理学预测“安宫牛黄丸”治疗COVID-19的分子机制

介绍

安宫牛黄丸（AGNH）是《COVID-19诊疗方案（第8版）》推荐的中成药，可能在临床上对COVID-19有效。通过网络药理学研究了 AGNH 的活性成分和信号通路，并确定了其潜在机制。

方法

我们通过药物样特性（DL）和口服生物利用度（OB）筛选了中药系统药理学（TCMSP）中的成分；PharmMapper 和 GeneCards 数据库用于收集组件和 COVID-19 相关目标；KEGG通路注释和GO生物信息学分析基于KOBAS3.0数据库；使用Cytoscape 3.6.1软件和STRING 10.5数据库构建“草药-成分-靶点-通路”（HCTP）网络和蛋白质-蛋白质相互作用网络（PPI）；我们利用虚拟分子对接来预测活性成分和关键蛋白质的结合能力。

结果

AGNH共筛选了87个组分和40个目标。分子对接结果显示，前3位活性成分与靶点的对接得分均大于90。

结论

通过网络药理学研究，我们发现AGNH中的moslosooflavone、oroxylin A和salvigenin可以与ACE2和3CL结合，进而参与MAPK和JAK-STAT信号通路。最后，建议 AGNH 可能在 COVID-19 的治疗中起作用。