基于网络药理学和分子对接技术探讨益肾排毒颗粒治疗慢性肾脏病的作用机制OA

Objective To elucidate the molecular mechanism of Yishen Paidu Granules in the treatment of chronic kidney disease(CKD)by network pharmacology and molecular docking approaches.Methods The effective chemical components of Yishen Paidu Granules were retrieved and constructed through TCMSP,HERB,etc,and the relevant target information of CKD was obtained using GeneCards,OMIM,DisGeNET,etc.A"component-disease-target"network was constructed using Cyto-scape software,and key active ingredients and core therapeutic targets were screened.Bioinformatics analysis was performed with R software,and molecular docking was employed to verify the binding affinity between core targets and key components.Results A total of 82 active ingredients were screened(among which 80 could act on the intersecting targets of CKD),215 in-tersecting targets were finally obtained,and 5 key ingredients(quercetin,kaempferol,luteolin,wogonin,7-O-methylisomu-cronulatol)and 12 core targets(TP53,AKT1,HIF1A,CASP3,JUN,FOS,IL6,IL1B,EGFR,TNF,MMP9,STAT1)were identified.The intersection targets were significantly enriched in 2982 GO entries and 194 KEGG pathways,mainly included PI3K-AKT,IL-17,TNF,MAPK,AGE-RAGE,p53 and other signaling pathways.Molecular docking results showed that binding affinity(binding energy≤-5 kcal/mol)between the five key components and the 12 core targets was relatively sta-ble,with the baicalein FOS group having the best binding affinity(binding energy≤-9.5 kcal/mol).Conclusion Yishen Paidu Granules may improve renal function through multi-component and multi-target mechanisms.Future studies should fur-ther validate these hypotheses and deeply explore the synergistic effects among various active ingredients in Yishen Paidu Gran-ules and their specific mechanisms of action.