中医临床研究2025，Vol.17Issue(7)：23-31,9.DOI:10.3969/j.issn.1674-7860.2025.07.004
基于网络药理学、分子对接和分子动力学模拟探讨砂仁-紫苏治疗先兆流产的作用机制
A study on the action mechanism of Sharen-Zisu in the treatment of threatened abortion based on network pharmacology,molecular docking and molecular dynamics simulation
摘要
Abstract
Objective:To explore the action mechanism of Sharen(Fructus Amomi)-Zisu(Folium Perillae)in the treatment of threatened abortion based on network pharmacology,molecular docking and molecular dynamics simulation.Methods:TCMSP database was used to collect the active components and action targets of Sharen-Zisu.The related targets of threatened abortion were obtained from OMIM,TTD and GeneCards databases.The intersection of the Sharen-Zisu action targets and the threatened abortion related targets was made,and the Venn diagram was drawn.Cytoscape 3.9.1 software was used to construct the visual network structure map of"active components-intersection targets",and the core active components were screened according to the degree value.The protein-protein interaction network was constructed by STRING 12.0 database and Cytoscape 3.9.1 software,and the core targets were screened according to the degree value.GO function and KEGG pathway enrichment analyse were analyzed by Metascape database.AutoDockTools 1.5.7 was used to perform molecular docking of core active components and core targets,and PyMol software was used to visualize some docking results.Finally,the software GROMACS 2022.3 was used for molecular dynamics simulation.Results:A total of 19 active components were screened from Sharen-Zisu,and 75 targets were crossed.A total of 5 401 items were obtained by GO function enrichment analysis,and 237 related pathways were obtained by KEGG pathway enrichment analysis.The core active components included luteolin,β-sitosterol,β-carotene,stigmasterol and γ-sitosterol.The core targets included AKT1,TP53,TNF,IL-6,EGFR,ESR1,etc.The pathways closely associated with threatened abortion included the PI3K-Akt signaling pathway,thyroid hormone signaling pathway,HIF-1 signaling pathway,and NF-κB signaling pathway.The results of molecular docking indicated that the core active components exhibited good binding activity with the core targets.Molecular dynamics simulations validated the stability of the structure of the stigmasterol-EGFR complex.Conclusion:Sharen-Zisu has the characteristics of multiple components,multiple targets,and multiple pathways in the treatment of threatened abortion,providing a reference for subsequent mechanistic studies.关键词
先兆流产/砂仁-紫苏/网络药理学/分子对接/分子动力学模拟Key words
Threatened abortion/Sharen-Zisu/Network pharmacology/Molecular docking/Molecular dynamics simulation分类
医药卫生引用本文复制引用
祝常乐,张婷..基于网络药理学、分子对接和分子动力学模拟探讨砂仁-紫苏治疗先兆流产的作用机制[J].中医临床研究,2025,17(7):23-31,9.基金项目
浙江省自然科学基金(LBY24H040008). （LBY24H040008）
