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  

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

作　　者：杜海涛 王平[2,3] 马青云 李娜 丁洁[1] 孙铁锋 王从安[4,5] 王丹丹 张会敏 张丽美[2] Du Haitao;Wang Ping;Ma Qingyun;Li Na;Ding Jie;Sun Tiefeng;Wang Congan;Wang Dandan;Zhang Huimin;Zhang Limei(School of Pharmaceutical Sciences,Shandong University of Traditional Chinese Medicine,Jinan 250355,China;Shandong Academy of Chinese Medicine,Jinan 250014,China;State Key Laboratory of Precision Measurement Technology and Instruments,Tianjin University,Tianjin 300072,China;Affiliated Neck-Shoulder and Lumbocrural Pain Hospital of Shandong First Medical University,Jinan 250062,China;Shandong Medicinal Biotechnology Center,Shandong First Medical University&Shandong Academy of Medical Sciences,Jinan 250062,China)

机构地区：[1]山东中医药大学药学院,济南250355 [2]山东省中医药研究院,济南250014 [3]天津大学精密测试技术及仪器国家重点实验室,天津300072 [4]山东第一医科大学附属颈肩腰腿痛医院,济南250062 [5]山东省医药生物技术研究中心山东第一医科大学(山东省医学科学院),济南250062

出　　处：《世界科学技术-中医药现代化》2020年第3期645-651,共7页Modernization of Traditional Chinese Medicine and Materia Medica-World Science and Technology

基　　金：山东省重大科技创新工程(2018CXGC1310):基于抗病毒药效-细胞代谢谱关联的清热类中药抗RSV药物筛选及机制研究,负责人:王平;山东省重大科技创新工程(2017CXGC1306):基于谱-效相关技术辨识双黄连口服液配伍结构及药效物质基础的研究,负责人:赵渤年;山东省重点研发计划(2016GSF202042):治疗股骨头坏死的创新中药益肾活骨丸的研究,负责人:师彬;山东省自然科学基金(ZR2015HM061):鹿角胶小分子肽联合慢病毒载体转染的骨髓间充质干细胞治疗股骨头坏死的研究,负责人:王平;山东省重点研发重大关键技术课题(2016ZDJS07A23):经方白虎汤物质基础关键技术研究,负责人:闫雪生;泰山学者工程项目(ts201511074),负责人:师彬;全国中医药创新项目,负责人:王平。

摘　　要：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。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.Method: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.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.

关 键 词：SARS-COV-2 COVID-19 分子对接 网络药理学 藿香正气汤 抗病毒 PI3K-AKT信号通路 

分 类 号：R256.1[医药卫生—中医内科学]