This study aimed at exploring the active components and mechanisms of Jinhua Qinggan granules (JQG) in the prevention and treatment of coronavirus disease 2019 (COVID-19) using network pharmacology and molecular docking technology. These efforts were accomplished by employing the holistic approach of traditional Chinese medicine (TCM) and considering the virus-host interaction consisting of viral characteristics, the entry pathway into the host, and the resulting immune response. The chemical constituents and molecular targets of the 12 herbs from JQG were obtained using the TCM Systems Pharmacology database and analysis platform. UniProt was used to search for genes corresponding to JQG protein targets and Cytoscape 3.7.2 to construct the component-target (gene) network. Database for Annotation, Visualization and Integrated Discovery was used to perform enrichment analysis of gene ontology functions and the Kyoto Encyclopedia of Genes and Genomes pathways to predict the mechanism of action. The components ranked high in the network, and the major active components of the principal medicines, based on published literature, were docked with the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) 3CL hydrolase, SARS-CoV-2 spike glycoprotein (S protein), angiotensin conversion enzyme II (ACE2), and suppressor of cytokine signaling 1 (SOCS1). Visualization analysis demonstrated that the core active components of JQG had a strong affinity for SARS-CoV-2 3CL hydrolase, SARS-CoV-2 S protein, ACE2, and SOCS1. These data imply that the potential active components of JQG may act on multiple signaling pathways by binding to targets such as SARS-CoV-2 3CL hydrolase, S protein, ACE2, and SOCS1, thereby inhibiting virus replication and targeting cell binding, reducing host inflammation, and activating antiviral immunity to a certain extent.

本研究旨在通过网络药理学和分子对接技术探索金花清肝颗粒（JQG）在预防和治疗冠状病毒病2019（COVID-19）中的活性成分和机制。这些努力是通过采用中药整体方法（TCM）并考虑病毒与宿主之间的相互作用（包括病毒特征，进入宿主的途径以及所产生的免疫反应）而完成的。使用TCM Systems药理数据库和分析平台，从JQG获得了12种草药的化学成分和分子靶标。UniProt用于搜索与JQG蛋白靶标和Cytoscape 3.7.2相对应的基因，以构建组分靶标（基因）网络。注释数据库，可视化和集成发现用于执行基因本体功能和《京都议定书》的基因和基因组途径的富集分析，以预测作用机理。该成分在网络中排名最高，根据已发表的文献，主要药物的主要活性成分与严重急性呼吸综合征冠状病毒2（SARS-CoV-2）3CL水解酶，SARS-CoV-2穗糖蛋白对接（S蛋白），血管紧张素转换酶II（ACE2）和细胞因子信号传导抑制因子1（SOCS1）。可视化分析表明，JQG的核心活性成分对SARS-CoV-2 3CL水解酶，SARS-CoV-2 S蛋白，ACE2和SOCS1具有很强的亲和力。