摘要
目的:采用网络药理学与分子对接技术相结合的方法研究化湿败毒颗粒治疗新型冠状病毒肺炎(COVID-19)的作用机制及活性成分筛选。方法:采用中药系统药理学分析平台筛选化湿败毒颗粒活性成分及预测作用靶点,与OMIM和Gene Cards数据库筛选的病毒及肺炎靶基因取交集,得到潜在靶基因。利用Cytoscape软件构建"化合物-靶点"网络并进行分析。取平均度数较高的重要活性成分分别与3CLpro、ACE2及RdRp 3种靶蛋白采用AutoDock Vina进行分子对接,筛选关键活性成分。采用DAVID数据库进行GO和KEGG富集分析化湿败毒颗粒的作用机制。结果:化湿败毒颗粒作用"化合物-靶点"网络包含123个化合物和237个相应靶点,关键靶点涉及PTGS2、PTGS1、ESR1、NCOA2、AR、NOS2、PPARG、SCN5A、PRSS1等。GO功能富集分析得到GO条目1147个(P<0.05),KEGG通路富集筛选得到170个通路(P<0.05),涉及AGE-RAGE、IL-17、TNF、C-type lectin receptor及HIF-1等信号通路。分子对接结果显示:Kaempferol、Baicalein等与3CLpro蛋白亲和力较好;Stigmasterol、Shinpterocarpin等与ACE2蛋白亲和力较好;Beta-sitosterol、Shinpterocarpin等与RdRp蛋白亲和力较好。结论:采用网络药理学与分子对接技术相结合的方法筛选化湿败毒颗粒抗COVID-19关键活性成分并对其作用机制进行了分析,可为治疗化湿败毒颗粒的临床应用提供参考。
Objective:To study the active components and mechanism of Huashi Baidu granule against Corona Virus Disease 2019(COVID-19)based on network pharmacology and molecular docking.Methods:The active components and target gene of Huashi Baidu granule were screened by Traditional Chinese Medicine Systems Pharmacology Database(TCMSP)and literature mining.The overlapping genes of the active components and the disease gene from OMIM and GeneCards databases were collected as potential gene.The compounds-targets network was constructed by Cytoscape software and network analysis was carried out.The important active components with higher degree were docking with 3 CLpro,ACE2 and RdRp to screen the key active components.Molecular docking was performed by AutoDock vina software.GO and KEGG enrichment analysis was carried out by DAVID database.Results:The compound-target network contained 123 compounds and 237 corresponding targets,and the key targets involved PTGS2、PTGS1、ESR1、NCOA2、AR、NOS2、PPARG、SCN5 A、PRSS1,etc.The function enrichment analysis of GO was 1147(P<0.05).There are 170 signal pathways(P<0.05)in KEGG pathway enrichment screening,involving AGE-RAGE、IL-17、TNF、C-type lectin receptor and HIF-1 signaling pathway,etc.The results of molecular docking showed that kaempferol and baicalein have a good affinity with 3 CLpro,stigmasterol and shinpterocarpin have a good affinity with ACE2,beta-sitosterol and shinpterocarpin have a good affinity with RdRp.Conclusion:The active components and mechanism of Huashi Baidu granule against COVID-19 were researched based on network pharmacology and molecular docking,which provides a reference for the clinical application of Huashi Baidu granules.
作者
王恩龙
何黎黎
李婧
Wang Enlong;He Lili;Li Jing(College of Pharmmacy,Southwest Minzu University,Chengdu 610041,China;State Key Laboratory of Biotherapy,Sichuan University,Sichuan,Chengdu 610041,China)
出处
《亚太传统医药》
2021年第7期149-154,共6页
Asia-Pacific Traditional Medicine
基金
国家重点研发计划(2019YFC1712501)
四川省科技厅应用基础项目(2020YJ0277)
西南民族大学大学生创新创业训练计划(S202010656130)
