Exploring active ingredients and function mechanisms of Ephedra-bitter almond for prevention and treatment of Corona virus disease 2019 (COVID-19) based on network pharmacology.
Exploring active ingredients and function mechanisms of Ephedra-bitter almond for prevention and treatment of Corona virus disease 2019 (COVID-19) based on network pharmacology.
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DOI：
10.1186/s13040-020-00229-4
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发表时间：
2020-11-10
期刊：
影响因子：
4.5
通讯作者：
Song A
中科院分区：
文献类型：
--
作者：
Gao K;Song YP;Song A
COVID-19已经引起了全球大流行，目前没有任何药物可以控制疫情。然而，许多临床实践表明，中医药在治疗疫情方面发挥了重要作用。其中，麻黄-苦杏仁是抗COVID-19方剂中常见的对味药。本研究旨在从网络药理学的角度探讨麻黄-苦杏仁抗COVID-19的关键成分及其作用机制。本研究以中药饮片数据库为基础，收集并筛选了麻黄苦杏仁中潜在的活性成分，并对其作用靶点进行了预测。同时，我们通过GeneCards和CTD数据库收集了COVID-19的相关目标。筛选出麻黄-苦杏仁抗COVID-19的潜在靶点。通过构建草药-成分-靶点（H-C-T）、蛋白质-蛋白质相互作用（PPI）和功能富集的关系网络，预测了麻黄-苦杏仁抗COVID-19的关键成分、靶点、生物学过程和途径。最后利用AutoDock维纳对接关键组分和靶点，探索其结合模式。麻黄苦杏仁通过多组分靶点途径发挥抗COVID-19的整体调节作用。此外，通过分子对接模拟，麻黄-苦杏仁中的一些关键成分，如β-谷甾醇、雌酮、豆甾醇等，与3CL和ACE 2具有较高的结合活性，为新型冠状病毒新药开发提供了新的分子结构。麻黄苦杏仁通过直接抑制病毒、调节免疫反应和促进身体修复来预防和治疗COVID-19。然而，这项工作是一项基于数据挖掘的前瞻性研究，需要谨慎解释研究结果。在线版本包含补充材料，可通过10.1186/s13040-020-00229-4获得。
COVID-19 has caused a global pandemic, and there is no wonder drug for epidemic control at present. However, many clinical practices have shown that traditional Chinese medicine has played an important role in treating the outbreak. Among them, ephedra-bitter almond is a common couplet medicine in anti-COVID-19 prescriptions. This study aims to conduct an exploration of key components and mechanisms of ephedra-bitter almond anti-COVID-19 based on network pharmacology. We collected and screened potential active components of ephedra-bitter almond based on the TCMSP Database, and we predicted targets of the components. Meanwhile, we collected relevant targets of COVID-19 through the GeneCards and CTD databases. Then, the potential targets of ephedra-bitter almond against COVID-19 were screened out. The key components, targets, biological processes, and pathways of ephedra-bitter almond anti-COVID-19 were predicted by constructing the relationship network of herb-component-target (H-C-T), protein-protein interaction (PPI), and functional enrichment. Finally, the key components and targets were docked by AutoDock Vina to explore their binding mode. Ephedra-bitter almond played an overall regulatory role in anti-COVID-19 via the patterns of multi-component-target-pathway. In addition, some key components of ephedra-bitter almond, such as β-sitosterol, estrone, and stigmasterol, had high binding activity to 3CL and ACE2 by molecular docking simulation, which provided new molecular structures for new drug development of COVID-19. Ephedra-bitter almonds were used to prevent and treat COVID-19 through directly inhibiting the virus, regulating immune responses, and promoting body repair. However, this work is a prospective study based on data mining, and the findings need to be interpreted with caution. The online version contains supplementary material available at 10.1186/s13040-020-00229-4.
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DOI：
10.1038/nrrheum.2015.169
发表时间：
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期刊：
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影响因子：
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