基于网络药理学与分子对接及生物信息学的全杜仲胶囊抗高血压肾病作用机制OA

In this study,network pharmacology,molecular docking and bioinformatics methods were used to systematically elucidate the"multi-component-multi-target and multi-pathway"mechanism underlying the intervention of Quanduzhong capsule in hypertensive nephropathy.Based on the TCMSP and BATMAN-TCM databases,oral bioavailability(OB≥30%)and drug-like properties(DL≥0.18)were defined as screening criteria,and finally 22 key active compounds derived from Eucommia ulmoides were screened.Integrating the SwissTargetPrediction platform,213 potential targets were predicted;a total of 3,025 targets related to hypertensive nephropathy were retrieved from disease databases such as GenCards and DisGeNET.A total of 127"component-disease"intersection targets were obtained by STRING database,which were subsequently imported into Cytoscape to construct a PPI network.With the screening threshold set at a degree value>35,the top 10 core targets such as AKT1,MAPK1,IL6 and VEGFA were identified.GO functional enrichment analysis yielded 2,642 terms,while KEGG enrichment analysis generated 176 entries,and they significantly affected the PI3K-Akt,AGE-RAGE,and HIF-1 signaling pathways.In addition,bioinformatics and molecular docking experiments confirmed that there were differences in the expression of MAPK1,AKT1,and TP53 genes,and these core genes exhibited strong binding affinity to the active component quercetin.In summary,the present study elucidates that Quanduzhong capsule exerts a therapeutic effect against hypertensive nephropathy by regulating the expression of MAPK1,AKT1 and TP53 genes,as well as inhibiting renal cell apoptosis.Its underlying mechanism is predicted to involve the modulation of PI3K-AKT signaling pathway,which provides novel scientific evidence for the prevention and treatment of secondary renal injury with traditional Chinese medicine formulas.