Molecular mechanism of Jialiuxiao pills for the treatment of thyroid nodule based on network pharmacology and molecular docking
Objective To reveal the mechanism of Jialiuxiao pills(JLX)in the treatment of thyroid nodule(TN)based on clinical retrospective studies,network pharmacology and molecular docking.Method Data were collected from the patients taking JLX from January 2022 to December 2023 in The First Hospital of Lanzhou University and follow-up conducted to evaluate the efficacy and safety of JLX.The main chemical components and the targets of JLX were certified from TCMSP and HERB databases.The targets for TN were identified from OMIM,GeneCards,Drugbank,PharmGk,DisGeNET and TTD databases.STRING and Image GP database were utilized for an enrichment analysis of GO and the Kyoto Encyclopedia of Genes and Genomes.The proteins-proteins interaction and compounds-targets-pathways networks were constructed using Cytoscape 3.11.0 software.AutoDock vina was performed to visualize the patterns of interactions between the core compounds and key target.Results Clinical study results showed that JLX was safe and effective.Network pharmacology and molecular docking results showed that quercetin,kaempferol,vitamin E and stigsterol in JLX affected the cancer signaling pathway,PI3K-Akt signaling pathway,cancer proteoglycan and mitogen-activated protein kinase signaling pathway by regulating core targets ESR1,AKT1,EGFR,PIK3CA,MAPK1 and ERBB2 in treating TN.Conclusion Clinical studies combined with network pharma-cology and molecular docking technology showed that JLX has the characteristics of having multi-component,multi-target and multi-pathway in the treatment of TN,which can provide a way to develop new drugs and therapeutic targets of TN.
国家科技期刊平台
NSTL
万方数据
