Exploration of the Mechanism of Baihe Gujin Decoction in Treating Lung Adenocarcinoma Based on Network Pharmacology and Molecular Docking

YANG Meiling; SHI Yongpeng; SHEN Shichao; XIONG Ruihua; HUANG Haifu; LI Liuxun

doi:10.16458/j.cnki.1007-0893.2025.20.001

Abstract：Objective To explore the mechanism of action of Baihe Gujin Decoction on lung adenocarcinoma(LUAD)using network pharmacology and molecular docking techniques.Methods The active components of Baihe Gujin Decoction were screened through the traditional Chinese medicine systems pharmacology database and analysis platform(TCMSP),and the target proteins of these active components were predicted using the TCMSP database.The information of target proteins was standardized through the Uniprot protein database.The disease-related therapeutic targets of LUAD were retrieved from databases such as GeneCards and OMIM.The intersection of the active component targets of traditional Chinese medicine and the disease targets was obtained using the online tool VENNY,and a"Chinese medicine-active component-target"network was constructed using Cytoscape 3.7.1 software.The protein-protein interaction(PPI)network was constructed using the STRING database,and the core target proteins in the network were screened using Cytoscape 3.7.2 software.The potential targets were subjected to Kyoto encyclopedia of genes and genomes(KEGG)signaling pathway enrichment analysis and gene ontology(GO)functional enrichment analysis using the Metascape database.Finally,molecular docking was performed using AutoDockTools and PyMOL software to verify the key active components and core target proteins.Results A total of 145 active ingredients of Baihe Gujin Decoction were obtained through the TCMSP database search.Molecular docking identified 5813 LUAD-related disease targets,and 287 potential targets for the treatment of LUAD by Baihe Gujin Decoction.The core targets of Baihe Gujin Decoction in the treatment of LUAD identified by network pharmacology were glyceraldehyde-3-phosphate dehydrogenase(GAPDH),AKT serine/threonine kinase 1(AKT1),and tumor protein P53(TP53).Conclusion This study explored the molecular mechanism of action of Baihe Gujin Decoction in regulating LUAD through network pharmacology and molecular docking techniques,interpreted its scientific connotation,and provided certain assistance and promotion for subsequent research on the material basis of its efficacy and molecular mechanism experiments.