基于网络药理、分子对接和分子动力学模拟分析芍药苷治疗高血压肾病的机制OA

Objective To investigate the potential effect and mechanism of paeoniflorin in intervening hypertensive nephropathy.Methods The main targets of paeoniflorin were screened via Traditional Chinese Medicine Systems Phar-macology(TCMSP)and SwissTargetPrediction databases,while hypertensive nephropathy-related genes were obtained from GeneCards,OMIM,and DisGeNET databases.The intersection targets were identified using Venn diagrams.A protein-protein interaction(PPI)network was constructed using STRING,and key targets were determined through topological analysis with Cytoscape.GO functional and KEGG pathway enrichment analyses were conducted through the DAVID database,and the binding activity and stability of paeoniflorin with key targets were verified by molecular docking technology and molecular dynamics simulation.Results Twenty-one potential targets of paeoniflorin in the treatment of hypertensive nephropathy were screened out.GO and KEGG enrichment analysis of the intersection targets revealed that paeoniflorin might exert its effects by regulating lipid and atherosclerosis,AGE-RAGE,MAPK,PI3K-Akt and other signaling pathways.Molecular docking results showed that paeoniflorin had stable binding ability with core targets IL-6,TNF,LGALS3 and FGF2.Molecular dy-namics simulation further confirmed that the binding stability of paeoniflorin with IL-6 and TNF was good.Conclusion Paeoniflorin may ameliorate the progression of hypertensive nephropathy by inhibiting IL-6/TNF-medi-ated inflammatory cascades.