天津中医药大学学报2023，Vol.42Issue(6)：750-760,11.DOI:10.11656/j.issn.1673-9043.2023.06.12
基于虚拟筛选技术的清感冬饮防治新型冠状病毒感染的潜在活性成分与作用机制研究
Study on potential active compounds and mechanism of Qinggandong Decoction for the prevention and treatment of COVID-19 via virtual screening technology
摘要
Abstract
[Objective]The study aimed to explore the potential active compounds and mechanism of Qinggandong decoction(QGDD)for its prevention and treatment of novel coronavirus disease 2019(COVID-19)via network pharmacology and molecular docking,and provide evidence for clinical applications of QGDD.[Methods]These compounds were identified by LC-MS/MS from QGDD in previous study,and the disease targets were collected by databases of GeneCards and DrugBank.The networks of herb-preparation-ingredient-target,protein-protein interaction(PPI),and herb-meridian tropism were constructed by Origin,STRING and Cytoscape.GO and KEGG enrichment analysis were carried out by DAVID.The potential active compounds were docked with the key targets by BIOVIA Discovery Studio 2020.[Results]Nine of the 11 herbs in QGDD belonged to the lung meridian,and there were 66 common targets for the 45 potential active compound targets and COVID-19 targets.GO functional enrichment analysis obtained 324 biological process items,24 cellular component items and 45 molecular functional items.KEGG enrichment analysis obtained 123 pathways,which were related to immune regulation,viral infection and inflammatory damage repair.The docking results showed that multiple compounds had potential interactions above medium intensity with the main targets,including TNF-α,AKT1,VEGFA and ACE2,suggesting that the formula may prevent and treat COVID-19 through multicomponent combination.Kaempferol-3-O-rutinoside and rutin,as the major compounds of the flavonoid group,shows the highest docking intensity with the targets.[Conclusion]This study preliminarily reveals the potential active compounds and therapeutic mechanism of QGDD for prevention and treatment of COVID-19.The active compounds from QGDD,such as kaempferol-3-O-rutinoside and rutin,may act on the targets as TNF-α,AKT1,VEGFA and ACE2,which play an anti-inflammatory and antiviral role by participating in lipid and atherosclerosis,chagas disease,Toll-like receptor signaling pathway,IL-17 signaling pathway,and so on.Our study will provide the scientific evidence for the further study on COVID-19 of QGDD.关键词
清感冬饮/网络药理学/分子对接/COVID-19Key words
Qinggandong Decoction/network pharmacology/molecular docking/COVID-19分类
医药卫生引用本文复制引用
张敏,李紫璇,陈佩佩,颜久兴,曹蔚然,柴美红,王跃飞,于飞..基于虚拟筛选技术的清感冬饮防治新型冠状病毒感染的潜在活性成分与作用机制研究[J].天津中医药大学学报,2023,42(6):750-760,11.基金项目
天津市教委科研计划项目(2019KJ178) （2019KJ178）
现代中医药海河实验室科技项目(22HHZYJC0007). （22HHZYJC0007）
