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| Mechanism of the aqueous extracts of Leonurus japonicus Houtt. in treatment of atherosclerosis based on UPLC-Q-TOF-MS/ MS with network pharmacology and molecular docking |
| Hits 538 Download times 1037 Received:August 12, 2022 |
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| DOI
10.11656/j.issn.1672-1519.2022.11.18 |
| Key Words
network pharmacology;molecular docking;aqueous extracts of Leonurus japonicus Houtt.;atherosclerosis;UPLC-Q-TOF- MS/MS |
| Author Name | Affiliation | E-mail | | LI Zining | State Key Laboratory of Component-based Chinese Medicine, Tianjin University of Traditional Chinese Medicine, Tianjin 301617, China
Key Laboratory of Pharmacology of Traditional Chinese Medical Formulae, Ministry of Education, Tianjin 301617, China
Institute of Traditional Chinese Medicine, Tianjin University of Traditional Chinese Medicine, Tianjin 301617, China | | | JIN Ya | State Key Laboratory of Component-based Chinese Medicine, Tianjin University of Traditional Chinese Medicine, Tianjin 301617, China
Key Laboratory of Pharmacology of Traditional Chinese Medical Formulae, Ministry of Education, Tianjin 301617, China
Institute of Traditional Chinese Medicine, Tianjin University of Traditional Chinese Medicine, Tianjin 301617, China | | | LI Xiao | State Key Laboratory of Component-based Chinese Medicine, Tianjin University of Traditional Chinese Medicine, Tianjin 301617, China
Key Laboratory of Pharmacology of Traditional Chinese Medical Formulae, Ministry of Education, Tianjin 301617, China
Institute of Traditional Chinese Medicine, Tianjin University of Traditional Chinese Medicine, Tianjin 301617, China | | | ZHANG Han | State Key Laboratory of Component-based Chinese Medicine, Tianjin University of Traditional Chinese Medicine, Tianjin 301617, China
Key Laboratory of Pharmacology of Traditional Chinese Medical Formulae, Ministry of Education, Tianjin 301617, China
Institute of Traditional Chinese Medicine, Tianjin University of Traditional Chinese Medicine, Tianjin 301617, China | | | ZHANG Peng | State Key Laboratory of Component-based Chinese Medicine, Tianjin University of Traditional Chinese Medicine, Tianjin 301617, China
Key Laboratory of Pharmacology of Traditional Chinese Medical Formulae, Ministry of Education, Tianjin 301617, China
Institute of Traditional Chinese Medicine, Tianjin University of Traditional Chinese Medicine, Tianjin 301617, China | zhangpeng@tjutcm.edu.cn |
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| Abstract
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| [Objective] In this study,ultra-high pressure liquid chromatography tandem four-stage rod time-of-flight mass spectrometry (UPLC-Q-TOF-MS/MS) technology combined with network pharmacology and molecular docking method was used to explore the material basis and molecular mechanism of Leonurus japonicus Houtt. aqueous extracts (LHAE) against atherosclerosis.[Methods] Firstly, according to UPLC-Q-TOF-MS/MS,the main chemical components of LHAE were characterized and identified,and the targets were predicted through the Chinese Medicine System Pharmacology Database and analysis platform and Swiss Target Prediction database. The core targets were obtained by intersections with the atherosclerosis related targets obtained in GeneCards database,OMIM database and DisGeNET database. Secondly,the String database was used to construct the protein interaction network,and Cytoscape 3.7.1 software was imported to construct the protein interaction network and the "related active ingredient-potential targets" network,and then the topological structure was analyzed. GO functional enrichment analysis and KEGG pathway enrichment analysis of target genes were performed by DAVID database. Finally,the key active components were docked with the core target by AutoDock Tools.[Results] In this study,7 active components and 259 potential targets of LHAE in the treatment of atherosclerosis were obtained. The active components of LHAE may play an anti-atherogenic role by regulating core targets such as IL-6,TNF,IL-1β,VEGFA and c-myc,and signaling pathways such as PI3K/Akt,TNF and HIF-1.[Conclusion] Based on UPLC-Q-TOF-MS/MS technology,this study found that Leonurus japonicus Houtt. may act through multiple targets and components in anti-atherosclerosis by network pharmacology method,which provides a basis for further relevant experiments. |
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