Abstract
Network Pharmacology of Erigeron breviscapus in the Treatment of Myocardial Ischemia-Reperfusion Injury
Department of Functional Center, Chengde Medical University, 1Hebei Key Laboratory of Nerve Injury and Repair, 2Department of Preventive Medicine, 3Key Laboratory of Traditional Chinese Medicine Research and Development of Hebei Province, Institute of Traditional Chinese Medicine, Chengde Medical University, 4Institute of Medicinal Animals and Plants, Chengde Academy of Agriculture and Forestry Sciences, 5Department of Pharmacy, The Affiliated Hospital of Chengde Medical University, Chengde, Hebei 067000, China
Correspondence Address:
Jingyi Zhao, Key Laboratory of Traditional Chinese Medicine Research and Development of Hebei Province, Institute of Traditional Chinese Medicine, Chengde Medical University, Chengde, Hebei 067000, China, E-mail: 33236986@qq.com
By using network pharmacology, molecular docking and molecular dynamics, active ingredients, targets and mechanisms of Erigeron breviscapus in treating myocardial ischaemia-reperfusion injury were elucidated. It was found that the target gene for Erigeron breviscapus crossed with the disease gene related to myocardial ischaemia-reperfusion injury after obtaining the drug components. According to those intersection results, cytoscape was used to obtain the hub genes. The hub genes were subjected to gene ontology enrichment and analyzed with the Kyoto Encyclopedia of Genes and Genomes. After molecular docking of the hub genes with the components of Erigeron breviscapus, the optimal docking result was selected for molecular dynamics simulation. The two main active ingredients (1-hydroxy-2,3,5-trimethoxyxanthone and scutevulin) of Erigeron breviscapus have 51 therapeutic targets related to myocardial ischaemia-reperfusion injury, including 6 key genes (epidermal growth factor receptor, estrogen receptor 1, matrix metalloproteinase, prostaglandin-endoperoxide synthase 2, heat shock protein 90 alpha family class A member 1 and serine/ threonine kinase 1). The signaling pathways mainly focus on inflammatory reactions. The results of molecular docking and molecular dynamics show that scutevulin closely and stably binds with estrogen receptor 1 and with prostaglandin-endoperoxide synthase 2. In the treatment of myocardial ischaemia-reperfusion injury, Erigeron breviscapus may act on target genes such as estrogen receptor and prostaglandin-endoperoxide synthase 2 that affect the signal pathway of inflammatory factors.
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