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醒脑静注射液对抗新冠病毒肺炎的调控机制

Regulation Mechanism of Xingnaojing Injection Against COVID-19

  • 摘要: 采用网络药理学方法,构建醒脑静有效成分与新冠病毒肺炎(COVID-19)潜在相关靶点相互作用的药理学网络。采用分子对接的方法,评价醒脑静有效成分与网络药理学预测潜在靶标MAPK3以及新冠病毒3CLpro的结合能力,探索醒脑静对抗COVID-19的核心有效成分及其调控机制。结果表明:醒脑静对抗COVID-19存在整体调控和多成分作用多靶点的特点;醒脑静有效成分中与COVID-19相关靶点结合最多的前5个化合物是麝香酮、槲皮素、山奈酚、柚皮素、β-谷甾醇;醒脑静通过与MAPK3,CSF2,IL4,IL13,IL17A,TNF等核心靶点相互作用,参与抗炎、抗病毒、调节免疫功能等整体综合调节过程;以MAPK3为例,分子对接的核心有效成分预测与网络药理学预测结果基本一致。

     

    Abstract: The network pharmacology of the active components of Xingnaojing and COVID-19 was established by using the nethod of network pharmacology. In order to further explore the core active components and regulatory mechanism of Xingnaojing against COVID-19, the method of molecular docking was used to evaluate the binding ability of the active components in Xingnaojing with MAPK3 obtained by network pharmacology and 3CLpro that was the main protein of novel coronavirus. The results show that Xingnaojing has the characteristics of global regulation and multi-component action against COVID-19. In the active components of Xingnaojing, musk ketone, quercetin, kaempferol, naringenin and β-spisterol are the top 5 compounds that have the most binding to potential targets associated with COVID-19.The active components of Xingnaojing may bind to core targets such as MAPK3, CSF2, IL4, IL13, IL17A and TNF in the overall comprehensive regulatory process of anti-inflammatory, anti-viral and immune regulation. Taking MAPK3 as an example, the prediction results of the core active components of molecular docking is basically consistent with those of network pharmacology.

     

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