摘要
目的基于网络药理学和分子对接方法探讨清瘟解毒丸治疗新冠肺炎的潜在分子机制。方法使用TCMATCOV V1.0数据库,获得清瘟解毒丸中的活性化合物和潜在治疗靶点;运用R软件进行GO与KEGG通路分析;利用Cytoscape3.6.1软件构建化合物-靶点网络、药物-化合物-靶点-通路网络;利用AutoDock软件对重要化合物与核心靶点进行分子对接预测。结果化合物-靶点网络包含95个化合物和相应潜在治疗靶点24个,关键靶点涉TNF、IL10、CCL2、IL2。GO功能富集分析得到GO条目总计366条(P≤0.01),其中生物过程(BP)条目206条,分子功能(MF)条目85条,细胞组成(CC)条目75条。KEGG通路富集筛选得到9条信号通路(P≤0.05),包括细胞因子与细胞因子受体的相互作用(Cytokine-cytokine receptor interaction),病毒蛋白与细胞因子和细胞因子受体的相互作用(Viral protein interaction with cytokine and cytokine receptor),JAK-STAT信号通路(JAK-STAT signaling pathway),C型凝集素受体信号通路(C-type lectin receptor signaling pathway),趋化因子信号通路(Chemokine signaling pathway),Toll样受体信号通路(Toll-like receptor signaling pathway)等。提示清瘟解毒丸可能作用于多条炎症、免疫、病毒感染相关通路,发挥治疗COVID-19的作用。分子对接结果显示花生四烯酸、百里香酚与IL-6、CCL2、TNF、IL-10、SARS-CoV-23CL水解酶、ACE2均有较好的结合力。结论通过网络药理学初步探究了清瘟解毒丸多成分、多靶点、多通路治疗新冠肺炎的作用机制。
Objective To explore the potential molecular mechanism of Qingwen Jiedu Pill in the treatment of COVID-19 based on network pharmacology and molecular docking.Methods The active compounds and potential therapeutic targets in Qingwen Jiedu Pill were obtained from TCMATCOV V1.0 database.GO and KEGG enrichment pathway analysis were performed by R software.Cytoscape3.6.1 software was used to construct the compound-target network and drug-compound-target-pathway network.AutoDock software was applied to acquire the molecular docking result of active components and key targets.Results The compound-target network contained 95 compounds and 24 corresponding potential therapeutic targets,and the key targets involved TNF,IL10,CCL2,and IL2.GO functional enrichment analysis showed a total of 366 GO terms(P≤0.01),including 206 biological process(BP)entries,85 molecular function(MF)entries,and 75 cell composition(CC)entries.Nine signaling pathways(P≤0.05)were obtained by KEGG pathway enrichment screening,including Cytokine-cytokine receptor interaction,viral protein interaction with cytokine and cytokine receptor,JAK-STAT signaling pathway,C-type lectin receptor signaling pathway,Chemokine receptor signaling pathway,Toll-like receptor signaling pathway.It is briefly elucidated that Qingwen Jiedu Pill exert a therapeutic effect on COVID-19 possibly through the action on multiple inflammatory,immune,and viral infection-related pathways.Molecular docking results revealed that arachidonic acid and thymol had considerable binding ability with IL-6,CCL2,TNF,IL-10,SARS-CoV-23CL pro and ACE2.Conclusion This study preliminarily explored the mechanism of multiple components,multiple targets,multiple pathways of Qingwen jiedu pill in the treatment of COVID-19 by network pharmacology.
作者
李佳霖
陆珊
范啸天
伍超
王郝嘉
刘莹莹
谭影影
巫志姗
张蓓
易剑平
姚璐
徐意
吴嘉瑞
LI Jia-lin;LU Shan;FAN Xiao-tian;WU Chao;WANG Hao-jia;LIU Ying-ying;TAN Ying-ying;WU Zhi-shan;ZHANG Bei;YI Jian-ping;YAO Lu;XU Yi;WU Jia-rui(Beijing University of Chinese Medicine with College of Chinese Medicine,Beijing 102488,China;Beijing Zhongyan Tongrentang Pharmaceutical R&D Co.,Ltd.,Beijing 100071,China;Beijing Tongrentang Co.,Ltd.Scientific Research Institute,Beijing 100062,China)
出处
《时珍国医国药》
CAS
CSCD
北大核心
2021年第2期454-459,共6页
Lishizhen Medicine and Materia Medica Research
基金
国家自然科学基金(82074284)
北京中医药大学与北京同仁堂股份有限公司合作课题(TCM-TRT2020001).
关键词
清瘟解毒丸
新冠肺炎
网络药理学
分子对接
Qingwen Jiedu pill
COVID-19
Network pharmacology
Molecular docking
