基于网络药理学和分子对接法揭示透解祛瘟颗粒防治新冠肺炎的活性成分及作用机制
首发时间:2020-05-20
摘要:目的探索透解祛瘟颗粒治疗新冠肺炎的活性成分及作用机制,为透解祛瘟颗粒在新冠肺炎防治中的应用提供科学依据。方法通过查阅参考文献和TCMSP数据库检索筛选透解祛瘟颗粒的化学成分,采用TCMSP和CTD数据库检索透解祛瘟颗粒化学成分的靶蛋白或靶标基因,使用String 数据库进行蛋白-蛋白相互作用(PPI)分析得到核心靶点和核心化合物,通过Cytoscape软件构建可视化药材-活性成分-核心靶点网络,并进行拓扑分析和对核心靶点进行KEGG通路分析,再将核心化合物与ACE2、MPro和PLP进行分子对接,探讨其在抑制SARS-CoV-2病毒感染和复制方面的活性;预测透解祛瘟颗粒防治新冠肺炎的作用机制。结果网络拓扑分析筛选得到132个核心靶点和109个核心化合物,关键靶点涉及PTGS2、CASP3、IL6、TNF、TP53、AKT1、MAPK3、VEGFA、MAPK1、STAT3、JUN、GAPDH、INS、ALB和AR等。通路富集得到Influenza A、Small cell lung cancer、TNF、Toll-like receptor、PI3K-Akt和HIF-1等关键信号通路。分子对接结果表明,透解祛瘟颗粒中化学成分中与ACE2、MPro和PLP对接结果结合能超过平均值的化合物分别为58、64和56个。结论透解祛瘟颗粒中的活性成分能通过作用于ACE2、MPro和PLP发挥抑制病毒感染宿主细胞及自我复制的进程,也能通过多靶点多通路抑制细胞因子风暴,减少肺纤维化的形成,改善低氧血症,有效的防治新冠肺炎。。
关键词: 透解祛瘟颗粒 新型冠状病毒肺炎 网络药理学 分子对接
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Uncovery of the action mechanisms and major bioactive compounds responsible for the protective effects of Toujie Quwen Granules on COVID-19 based on network pharmacology and molecular docking
Abstract:Objective The present study aims to explore the application prospects of Citrus grandis \'Tomentosa\' for protecting against novel coronavirus pneumonia (COVID-19). Methods The pharmacological effects, including expectorant, anti-acute lung injury, anti-inflammatory, anti-pulmonary fibrosis, relieving cough, anti-oxidation, anti-liver injury, anti-kidney injury effects and so on, of both Citrus grandis \'Tomentosa\' and its main chemical constituents were analyzed through literature review. The constituents of Citrus grandis \'Tomentosa\' were collected by using Traditional Chinese Medicine Systems Pharmacology (TCMSP) database and literature searching. The molecular docking study was performed to evaluate the binding ability between the chemical constituents and angiotensin converting enzyme 2 (ACE2), 3C-like main protease (Mpro), papain-likeprotease (PLP), and dendritic cell-specific ICAM-3-grabbing nonintegrin (DC-SIGN). Results The literature review indicated that Citrus grandis \'Tomentosa\' possesses expectorant, anti-acute lung injury, anti-inflammatory, anti-pulmonary fibrosis, relieving cough, anti-oxidation, anti-liver injury, anti-kidney injury effects, and so on. Molecular docking results indicated that naringin, neohesperdin, rhoifolin, poncirin, and sitogluside were the main active flavonoids due to showing strong interactions with ACE2, MPro, PLP, and DC-SIGN. Conclusion Citrus grandis \'Tomentosa\' may probably delay the progression of COVID-19 through a variety of pharmacological activities and the inhibition of the infection and reproduction of SARS-CoV-2 due to targeting ACE2, MPro, PLP, and DC-SIGN, reminding that Citrus grandis \'Tomentosa\' may possess a potential capacity to protect against COVID-19.
Keywords: Citrus grandis \'Tomentosa\' COVID-19 literature analysis molecular docking
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基于网络药理学和分子对接法揭示透解祛瘟颗粒防治新冠肺炎的活性成分及作用机制
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