Purpose

Fufang Banlangen Keli (FBK) has been recommended for its clinical treatment of Coronavirus disease 2019 (COVID-19) and severe acute respiratory syndrome (SARS), but the mechanism of action is unclear. So, using network pharmacology and molecular docking, we studied the active components and mechanism of FBK in the treatment of COVID-19 and SARS.

Methods

The Encyclopedia of Traditional Chinese Medicine and Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform were used to screen the active components by oral bioactivity and drug likeness. Then, PharmMapper and SwissTargetPrediction databases were used to screen potential target genes of active components; the related target genes of COVID-19 and SARS were obtained from the GeneCards database. The intersection of the active components and disease-related targets was performed by the Venny2.1.0 database. The DAVID6.8 database and KOBAS3.0 database were used to get gene ontology (GO) function enrichment and Kyoto Encyclopedia of Genes and Genomes pathway annotation of gene targets. The “components-targets-pathways (C-T-P)” network of FBK was conducted by Cytoscape3.6.1 software. The top active components, angiotensin-converting enzyme 2 (ACE2) and SARS-CoV-2 3 Cl, were imported into AutoDock and PyMOL for molecular docking.

Results

From the FBK, a total of 28 active components and 73 gene targets were screened through network pharmacology. Twenty pathways were analyzed, including pathways in cancer, nod-like receptor signaling pathway, and pancreatic cancer, etc. (P < 0.05). A total of 337 items were obtained by GO functional enrichment analysis (P < 0.05), including 257 items for biological process, 38 items for cell composition, and 42 items for molecular function. Furthermore, molecular docking studies were performed to study potential binding between the key gene targets and selected active components.

Conclusion

Based on network pharmacology and molecular docking technology, qingdainone, (2Z)-2-(2-oxoindolin-3-ylidene) indolin-3-one, sinensetin, and acacetin in FBK were verified to bind to ACE2 and SARS-COV-2 3 Cl, so as to treat COVID-19 and SARS.

中文翻译：

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网络药理学综合分子对接揭示了复方板蓝根可利的抗COVID-19和SARS机制

目的

复方板蓝根可利（FBK）已被推荐用于2019年冠状病毒病（COVID-19）和严重急性呼吸道综合症（SARS）的临床治疗，但作用机理尚不清楚。因此，我们使用网络药理学和分子对接研究了FBK在治疗COVID-19和SARS中的活性成分和作用机理。

方法

利用《中药大百科》和《中药系统药理数据库及分析平台》，通过口服生物活性和药物相似性筛选活性成分。然后，使用PharmMapper和SwissTargetPrediction数据库筛选活性成分的潜在靶基因。从GeneCards数据库获得COVID-19和SARS的相关靶基因。活性成分与疾病相关靶标的交集由Venny2.1.0数据库完成。使用DAVID6.8数据库和KOBAS3.0数据库获取基因本体（GO）功能的丰富性以及《京都议定书大全》和基因目标的基因组途径注释。FBK的“组件-目标-路径（CTP）”网络由Cytoscape3.6.1软件进行。最活跃的组件

结果

通过网络药理学，从FBK中筛选了28种活性成分和73个基因靶标。分析了二十种途径，包括癌症途径，nod样受体信号传导途径和胰腺癌等（P <0.05）。GO功能富集分析共获得337项（P <0.05），其中生物过程257项，细胞组成38项，分子功能42项。此外，进行了分子对接研究以研究关键基因靶标和选定的活性成分之间的潜在结合。

结论

基于网络药理学和分子对接技术，验证了FBK中的庆大酮，（2Z）-2-（2-氧代吲哚-3-亚基）吲哚-3-酮，芥子素和醋氨蝶呤与ACE2和SARS-COV-2结合3 Cl，以治疗COVID-19和SARS。