Objective

To explore the anti-COVID-19 active components and mechanism of Compound Houttuynia mixture by using network pharmacology and molecular docking.

Methods

First, the main chemical components of Compound Houttuynia mixture were obtained by using the TCMSP database and referring to relevant chemical composition literature. The components were screened for OB ≥30% and DL ≥0.18 as the threshold values. Then Swiss Target Prediction database was used to predict the target of the active components and map the targets of COVID-19 obtained through GeneCards database to obtain the gene pool of the potential target of COVID-19 resistance of the active components of Compound Houttuynia mixture. Next, DAVID database was used for GO enrichment and KEGG pathway annotation of targets function. Cytoscape 3.8.0 software was used to construct a “components-targets-pathways” network. Then String database was used to construct a “protein-protein interaction” network. Finally, the core targets, SARS-COV-2 3 Cl, ACE2 and the core active components of Compound Houttuyna Mixture were imported into the Discovery Studio 2016 Client database for molecular docking verification.

Results

Eighty-two active compounds, including Xylostosidine, Arctiin, ZINC12153652 and ZINC338038, were screened from Compound Houttuyniae mixture. The key targets involved 128 targets, including MAPK1, MAPK3, MAPK8, MAPK14, TP53, TNF, and IL6. The HIF-1 signaling, VEGF signaling, TNF signaling and another 127 signaling pathways associated with COVID-19 were affected (P < 0.05). From the results of molecular docking, the binding ability between the selected active components and the core targets was strong.

Conclusion

Through the combination of network pharmacology and molecular docking technology, this study revealed that the therapeutic effect of Compound Houttuynia mixture on COVID-19 was realized through multiple components, multiple targets and multiple pathways, which provided a certain scientific basis of the clinical application of Compound Houttuynia mixture.

中文翻译：

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基于网络药理学和分子对接的复合鱼腥草抗COVID-19药物机理

客观的

通过网络药理和分子对接研究复方鱼腥草混合物的抗COVID-19活性成分及其作用机理。

方法

首先，通过使用TCMSP数据库并参考相关的化学组成文献，获得了化合物鱼腥草混合物的主要化学成分。筛选出的成分的OB≥30％和DL≥0.18作为阈值。然后使用Swiss Target Prediction数据库预测活性成分的目标，并映射通过GeneCards数据库获得的COVID-19的目标，以获得复方鱼腥草混合物有效成分对COVID-19抗性的潜在目标的基因库。接下来，将DAVID数据库用于目标功能的GO富集和KEGG途径注释。Cytoscape 3.8.0软件用于构建“组件-目标-路径”网络。然后使用String数据库构建“蛋白质-蛋白质相互作用”网络。最后，核心目标是SARS-COV-2 3 Cl，

结果

从化合物鱼腥草混合物中筛选了82种活性化合物，包括木糖苷，Arctiin，ZINC12153652和ZINC338038。关键靶标涉及128个靶标，包括MAPK1，MAPK3，MAPK8，MAPK14，TP53，TNF和IL6。HIF-1信号转导，VEGF信号转导，TNF信号转导以及与COVID-19相关的另外127条信号转导通路受到影响（P <0.05）。从分子对接的结果来看，所选活性成分与核心靶标之间的结合能力很强。

结论

通过网络药理学和分子对接技术的结合，发现复方鱼腥草混合物对COVID-19的治疗作用是通过多组分，多靶点，多途径实现的，为复方鱼腥草的临床应用提供了一定的科学依据。鱼腥草混合物。