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| Study on potential active compounds and mechanism of Qinggandong Decoction for the prevention and treatment of COVID-19 via virtual screening technology |
| Hits 691 Download times 1025 Received:August 10, 2023 |
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| DOI
10.11656/j.issn.1673-9043.2023.06.12 |
| Key Words
Qinggandong Decoction;network pharmacology;molecular docking;COVID-19 |
| Author Name | Affiliation | E-mail | | ZHANG Min | State Key Laboratory of Component-Based Chinese Medicine, Tianjin University of Traditional Chinese Medicine, Tianjin 301617, China | | | LI Zixuan | Tianjin Key Laboratory on Technologies Enabling Development of Clinical Therapeutics and Diagnostics, School of Pharmacy, Tianjin Medical University, Tianjin 300070, China | | | CHEN Peipei | Tianjin Key Laboratory on Technologies Enabling Development of Clinical Therapeutics and Diagnostics, School of Pharmacy, Tianjin Medical University, Tianjin 300070, China | | | YAN Jiuxing | Tianjin Key Laboratory on Technologies Enabling Development of Clinical Therapeutics and Diagnostics, School of Pharmacy, Tianjin Medical University, Tianjin 300070, China | | | CAO Weiran | Tianjin Key Laboratory on Technologies Enabling Development of Clinical Therapeutics and Diagnostics, School of Pharmacy, Tianjin Medical University, Tianjin 300070, China | | | CHAI Meihong | Division of Pharmacy, Xi'an Traditional Chinese Medicine Hospital, Xi'an 710021, China | | | WANG Yuefei | State Key Laboratory of Component-Based Chinese Medicine, Tianjin University of Traditional Chinese Medicine, Tianjin 301617, China | | | YU Fei | Tianjin Key Laboratory on Technologies Enabling Development of Clinical Therapeutics and Diagnostics, School of Pharmacy, Tianjin Medical University, Tianjin 300070, China | feiyu@tmu.edu.cn |
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| Abstract
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| [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. |
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