Molecular mechanism of modified Weirui decoction in treatment of lung injury:A study based on network pharmacology and molecular docking
Objective:To investigate the active components and potential mechanism of action of modified Weirui decoction in the treatment of lung injury based on network pharmacology and molecular docking.Methods:The active components and action targets were obtained for the prescription of modified Weirui decoction,and the targets associated with lung injury were predicted to construct a"traditional Chinese medicine-active component-potential target"network and a protein-protein interaction network.The core components and targets in the network were identified,and gene ontology(GO)functional enrichment analysis and Kyoto Encyclopedia of Genes and Ge-nomes(KEGG)pathway enrichment analysis were performed for candidate genes.AutoDock software was used to perform molecular docking and explore the interaction between the core targets and active components,and the re-sults were imported into PyMOL software for visual analysis.Results:The above analyses obtained 147 active com-ponents and 392 action targets for modified Weirui decoction and 1093 targets for lung injury,with 69 intersecting targets between modified Weirui decoction and lung injury and 104 active components associated with the intersec-ting targets.Network topology and molecular docking were performed to obtain the core targets,and the top 5 core targets were IL-6,IL-1β,TNF,HIF-1A,and AKT1.The GO functional enrichment analysis obtained 215 biologi-cal processes,60 cellular components,and 104 molecular functions,and the KEGG pathway enrichment analysis ob-tained 234 signaling pathways,among which AGE-RAGE,HIF-1,and NF-kappa B were the main signaling path-ways.Molecular docking showed good binding activities between the core components and the core targets.Conclu-sion:Modified Weirui decoction exerts a therapeutic effect through multiple components,pathways,and targets and regulates the targets such as IL-6,IL-1β,TNF,HIF1A,and AKT1 through the cancer,AGE-RAGE,HIF-1,and NF-kappa B signaling pathways.It improves lung injury by exerting an anti-inflammatory effect,regulating immune function,and inhibiting oxidative stress response.
lung injurymodified Weirui decoctionnetwork pharmacologymolecular dockingpharmaco-logical actionmolecular mechanism of action
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