Study on mechanism of Atractylodes macrocephala in regulating oxidative stress based on network pharmacology and molecular docking
The study was based on network pharmacology and molecular docking techniques,and investigated the active components and mechanisms through which Atractylodes macrocephala regulates oxidative stress.Active components and target proteins of Atractylodes macrocephala were screened from the TCMSP database,while oxidative stress-related targets were obtained from GeneCards and OMIM databases.Using STRING 11.5 platform and Cytoscape 3.7.2 software,a network of Atractylodes macrocephala-components-targets and a PPI network were constructed,and core targets were identified.The DAVID database was utilized for GO and KEGG pathway enrichment analysis.Molecular docking using AutoDockTools software examined the binding efficacy of active components with core targets.The results showed six main active components,including 12-kirenol acyl-8-epi-heliangolide,14-acetyl-12-kirenol acyl-8-epi-heliangolide,α-amyrin,β-sitosterol,3β-acetoxyatractylone,and 8β-ethoxyhirsutinolide Ⅲ,along with 133 key targets.GO functional enrichment yielded 460 terms,and KEGG pathway annotation identified 127 signaling pathways,including TNF,AGE-RAGE,IL-17,and PI3K-Akt pathways.Molecular docking results demonstrated favorable binding activity between Atractylodes macrocephala active components and core targets,with α-amyrin showing the highest binding ALB,EGFR,MAPK1,NQO1,and PTGS2.The study indicates that Atractylodes macrocephala may exert its antioxidant effects by regulating signaling pathways such as TNF,AGE-RAGE,IL-17,PI3K-Akt,and oxidative stress-related targets.
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维普
