基于网络药理学及分子对接的鸦胆子油乳注射液治疗膀胱癌作用机制研究OA

OBJECTIVE:To explore the mechanism of action of Brucea javanica oil emulsion injection in the treatment of bladder cancer based on network pharmacology and molecular docking.METHODS:The SMILES structures of the chemical components of Brucea javanica oil emulsion injection were obtained through literature search and the PubChem database,and were uploaded to the SwissTargetPrediction platform to obtain potential targets.Bladder cancer-related targets were collected using GeneCards,OMIM,TTD,DrugBank,PharmGKB and other databases.Drug-disease intersection targets were obtained using R software,and a protein interaction network was constructed through the STRING database.GO and KEGG enrichment analyses were performed using the SRplot platform.Cytoscape 3.9.0 software was used to draw the"core components-core targets-core pathways"network diagram,and AutoDockTools 1.5.7 was applied to conduct molecular docking between core components and core targets.RESULTS:A total of 12 components meeting the criteria(OB≥30%,DL≥0.18)were retrieved,with 288 related targets,16 249 bladder cancer-related targets,and 259 potential drug-disease intersection targets.GO enrichment yielded 939 functional terms,mainly involving biological processes such as xenobiotic metabolism and signal transduction,cellular components such as receptor complexes,and molecular functions such as kinase activity.KEGG enrichment identified 131 pathways.Molecular docking indicated that chrysin,oleic acid,palmitic acid,linoleic acid and α-linolenic acid could stably bind to EGFR,PTGS2,SRC,MAPK1,MAPK3 and CYP19A1.CONCLUSIONS:Brucea javanica oil emulsion injection can exert anti-bladder cancer effects by regulating bladder cancer-related pathways,the VEGF signaling pathway and the chemical carcinogenesis-DNA adduct formation pathway,with the characteristics of multiple components and multiple targets.