基于网络药理学和分子对接探讨不换金正气散治疗新型冠状病毒肺炎分子机制研究  

Molecular Mechanism Study of Buhuanjinzhengqisan in the Treatment of COVID-19 Based on Network Pharmacology and Molecular Docking

作　　者：邝玉慧 陈欣菊[1] 徐方飚 薛丹 谢抗 王新志[1] Kuang Yuhui;Chen Xinju;Xu Fangbiao;Xue Dan;Xie Kang;Wang Xinzhi(The First Affiliated Hospital of Henan University of TCM,ZhengZhou 450000;Guangdong Pharmaceutical University,GuangZhou 510006)

机构地区：[1]河南中医药大学第一附属医院,郑州450000 [2]广东药科大学中医药研究院,广州510006

出　　处：《中药药理与临床》2020年第4期52-58,共7页Pharmacology and Clinics of Chinese Materia Medica

基　　金：国家科技重大专项“重大新药创制”(编号:2011ZX09034-07);《中医药传承与创新“百千万”人才工程(岐黄工程)—国家中医药领军人才支持计划》(国中医药人教发[2018]12号)。

摘　　要：目的:利用网络药理学和分子对接方法研究不换金正气散与新型冠状病毒肺炎分子层面的联系与治疗机制。方法:从TCMSP数据库收集不换金正气散中每味中药的活性成分及其对应靶点,与从Genecards、NCBI数据库收集的新冠肺炎靶点对比获取关键靶点,对关键靶点进行一系列网络构建、富集分析,最后对重要化合物作分子对接预测。结果:通过挖掘,获得22个关键靶点及相应112个活性成分,通过蛋白互作网络及成分调控,PTGS2等靶点受多成分调控,MCODE基因簇聚类分析整方蛋白互作网络,发现关键靶点多处于聚类结果第一的核心网络,生物过程富集分析并构建的网络图显示PTGS2、PPARG和IL-1β可能为整体生物过程的核心靶点,关键靶点的通路富集聚类发现甲型流感等病毒感染、炎性因子、免疫及肺部疾病通路。分子对接结果显示β-谷固醇、桉树油、柚皮苷、槲皮素、汉黄芩素对ACE2、3CLpro、PLpro均有较强的亲和力。结论:不换金正气散多成分、多靶点调控机体,从多方面起到治疗新型冠状病毒肺炎的作用。Objective: To study the therapeutic mechanism of Buhuanjinzhengqisan on COVID-19 and the relationship between them at the molecular level by means of network pharmacology and molecular docking. Methods: The active components and corresponding targets of each traditional Chinese medicine in Buhuanjinzhengqisan were collected from TCMSP database, and compared with COVID-19 targets collected from Genecards and NCBI databases to obtain key targets. A series of network construction and enrichment analysis of key targets were carried out. Finally, the molecular docking prediction of important compounds was made. Results: Through mining, 22 key targets and corresponding 112 active components were obtained. Through protein interaction network and component regulation, PTGS2 and other targets were regulated by multiple components. MCODE gene cluster analysis showed that most of the key targets were in the core network of the first clustering result. The network map constructed by biological process enrichment analysis showed that PTGS2, PPARG and IL1 B might be the core targets of the whole biological process. The pathways of key targets were clustered to find viral infections such as influenza A, inflammatory factors, immune and lung disease pathways. The molecular docking results showed that the important components including β-sitosterol、eucalyptus oil、naringin、quercetin and wogonin had the strong affinity to ACE2, 3 CLpro and PLpro. Conclusion: Buhuanjinzhengqisan regulates the body through multi-component and multi-target, so as to play an important role in the treatment of COVID-19.

关 键 词：新型冠状病毒 不换金正气散 网络药理学 分子对接 血管紧张素转换酶Ⅱ 

分 类 号：R285[医药卫生—中药学]