Exploration of the Molecular Mechanisms of Codonopsis pilosula in Treating Immune Deficiency Based on Network Pharmacology, Bioinformatics, and Molecular Docking
| 刊名 |
Medicinal Plant |
| 作者 |
Yongfei LIU, Maozhao WU, Tao WANG, Yanling REN, Yanyan SONG |
| 作者单位 |
Guizhou Light Industry Polytechnic University, Guiyang 561116, China |
| DOI |
DOI:10.19600/j.cnki.issn2152-3924.2026.03.011 |
| 年份 |
2026 |
| 刊期 |
3 |
| 页码 |
47-51，58 |
| 关键词 |
Network pharmacology, Bioinformatics, Molecular docking, Codonopsis pilosula, Immune deficiency |
| 摘要 |
[Objectives] To investigate the potential molecular mechanisms of Codonopsis pilosula in the treatment of immune deficiency using network pharmacology, bioinformatics analysis, and molecular docking. [Methods] Active compounds of C. pilosula were retrieved from the TCMSP database using oral bioavailability (OB) ≥ 30% and drug-likeness (DL) ≥ 0.18 as screening criteria, followed by further optimization using SwissADME. Potential targets of the active compounds were predicted using the Prediction.charite and GeneCards databases. A protein-protein interaction (PPI) network was constructed using the STRING database and visualized with Cytoscape to identify core targets. Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) enrichment analyses were performed using the DAVID database. Molecular docking between key active compounds and core target proteins was carried out using SwissDock, and the docking results were visualized with PyMOL. [Results] A total of 21 active compounds were initially identified from the TCMSP database. After pharmacokinetic evaluation, four potential bioactive compounds were screened, namely Perlolyrine (MOL002140), 7-methoxy-2-methyl isoflavone (MOL003896), Frutinone A (MOL005321), and Glycitein (MOL008400). Due to database availability and target prediction feasibility, only two compounds (7-methoxy-2-methyl isoflavone and Glycitein) were included in subsequent analyses. Therefore, the results of this study primarily reflect the potential mechanisms of these two isoflavone components.Venn analysis identified 63 overlapping targets. PPI network analysis revealed 14 core targets. GO and KEGG enrichment analyses indicated that these targets were mainly involved in inflammation-related processes, amino acid metabolism, and immune defense. Molecular docking showed that except for the Glycitein-HSP90AA1 pair (−2.253 kcal/mol), which exhibited no significant binding activity, most ligand–target pairs had binding energies lower than −5 kcal/mol. [Conclusions] This study computationally predicts that 7-methoxy-2-methyl isoflavone and Glycitein from C. pilosula may exert therapeutic effects on immune deficiency through a multi-target and multi-pathway mode of action. These findings provide a theoretical basis for further experimental validation and clinical application of C. pilosula in the prevention and treatment of immune deficiency. |
