藿香正气汤抑制新型冠状病毒复制过程的有效成分及机制初探＊

目的 收集藿香正气汤的主要活性成分,通过分子对接及网络药理学探讨其防控新型冠状病毒肺炎（COVID-19）的有效成分及治疗机制。方法 通过基于配体-蛋白质相互作用的计算方法,以瑞德西韦为对照,探索藿香正气汤潜在治疗COVID-19的成分,并选出对接较好成分进行药理学机制预测,初探其药理学机制。结果 本研究筛选出5种与新冠病毒3CLpro结合能力强于瑞德西韦的小分子成分。网络药理学初步预测抗病毒途径可能是通过PI3K-Akt 信号通路影响病毒复制。结论 成分C1-C5与3CLpro结合良好,推测其可能是潜在的3CLpro的抑制剂,为抗病毒天然药物的开发提供了理论依据。

Preliminary Study on the Effective Components and Mechanism of Huoxiang Zhengqi Decoction in Inhibiting the Replication of Novel Coronavirus

Objective The active components of Huoxiang Zhengqi Decoction were collected, the effective components and mechanism of novel coronavirus pneumonia (COVID-19) were investigated through molecular docking and network pharmacology.Methods Based on the calculation method of ligand-protein interaction, using remdesivir as a control drug to explore the potential anti-COVID-19 natural drug components of Huoxiang Zhengqi Decoction.The better docking components were selected to predict the pharmacological mechanism, and the pharmacological mechanism was preliminarily explored.Results In this study, we screened 5 small molecular components with stronger binding ability to 3CLpro than that of remdesivir. Network pharmacology initially predicted that the antiviral pathway might affect viral replication through the Network pharmacology preliminarily predicted that the antiviral pathway might be through the PI3K-Akt signaling pathway to affect viral replication. signaling pathway.Conclusion The components C1-C5 bind well to 3CLpro, and it is speculated that it may be a potential inhibitor of 3CLpro, which is worthy of further development and research and helps to provide theoretical guidance and experimental basis for the development of natural antiviral drugs.