基于网络药理学和分子对接技术探讨双黄连口服液治疗新型冠状病毒肺炎的作用机制  

Exploring the mechanism of shuanghuanglian oral solution in the treatment of novel coronavirus pneumonia based on network pharmacology and molecular docking method

作　　者：陈梦影 高珣 李姣姣 朱琳 赵龙山[1] CHEN Mengying;GAO Xun;LI Jiaojiao;ZHU Lin;ZHAO Longshan(School of Pharmacy,Shenyang Pharmaceutical University,Shenyang 110016,China;School of Pharmacy,Jiangsu Ocean University,Jiangsu 222000,China)

机构地区：[1]沈阳药科大学药学院,辽宁沈阳110016 [2]江苏海洋大学药学院,江苏连云港222000

出　　处：《沈阳药科大学学报》2022年第5期563-574,共12页Journal of Shenyang Pharmaceutical University

摘　　要：目的借助网络药理学和分子对接技术对双黄连口服液治疗新型冠状病毒肺炎(COVID-19)的活性成分和作用机制进行研究。方法通过Pubchem、Swiss TargetPrediction、TCMSP数据库检索双黄连口服液的化学成分和作用靶点。通过TTD、GAD、CTD数据库获取COVID-19相对应的作用靶点,进而通过Cytoscape3.2.1构建有效成分-疾病-靶点网络图。分别通过Cytoscape3.2.1中的ClueGO插件和DAVID数据库进行GO和KEGG富集分析。最后将有效成分与(SARS-CoV-2)3CL水解酶、血管紧张素转化酶II(ACE2)进行分子对接。结果共61种活性成分,893个成分靶点,1167个疾病靶点,得到潜在作用靶点184个,包括PIK3CG、EGFR、PTGS2等。主要涉及ATP结合、多细胞生物过程的正向调控等过程;调控MAPK、Jak-STAT、T细胞受体信号通路等。分子对接结果显示豆甾醇、木犀草素、槲皮素、牛蒡子苷、加贯叶金丝桃素、二氢木蝴蝶素等核心有效成分与COVID-19治疗推荐药的亲和力相近。结论双黄连口服液中的活性成分牛蒡子苷、加贯叶金丝桃素和豆甾醇等能通过与(SARS-CoV-2)3CL、ACE2结合作用于PIK3CG、EGFR、PTGS等调节相对应的作用通路来治疗COVID-19。Objective To explore the active ingredients and mechanism of Shuanghuanglian Oral Solution in the treatment of COVID-19 by network pharmacology and molecular docking technology.Methods Firstly,with the help of TCMSP,Pubchem,Swiss Target Prediction and other databases,the chemical constituents and targets of Shuanghuanglian Oral Solution were retrieved.Then,the targets of novel coronavirus pneumonia were screened by TTD,GAD and CTD databases.Moreover,The active ingredients-disease-targets network was constructed by Cytoscape 3.2.1.GO and KEGG enrichment analysis was carried out through the ClueGO plug-in in Cytoscape as well as DAVID database to research functional mechanism.Finally,the active ingredients of Shuanghuanglian Oral Solution were verified by molecular docking with(SARS-CoV-2)3 CL and ACE2.Results A total of 61 active ingredients,893 drug targets as well as 1167 disease targets were excavated,and 184 drug-disease common targets were obtained further.Furthermore,the key targets included PIK3 CG,EGFR,PTGS2,NOS2,etc,which were involved in ATP binding,positive regulation of multicellular biological processes,and regulation of signaling pathways such as MAPK,JAK-STAT as well as T cell receptor.The results of molecular docking indicated that the affinity of core active components such as stigmastol,luteolin,quercetin,burdock glycoside,hypericin and dihydrolignin were similar to therapeutic medicine of CoVID-19.Conclusion Shuanghuanglian Oral Solution may regulate multiple signaling pathways by acting on targets such as PIK3 CG,EGFR and PTGS to play a therapeutic role on the COVID-19.

关 键 词：网络药理学 靶点 通路 新冠状病毒肺炎 双黄连口服液 分子对接 

分 类 号：R28[医药卫生—中药学]