基于网络药理、分子对接和分子动力学模拟探讨蛇床子治疗牙周炎伴骨质疏松的作用机制
Mechanism of Cnidii Fructus in the treatment of periodontitis with osteoporosis based on network pharmacology,molecular docking,and molecular dynamics simulation
摘要
Abstract
Objective This study aimed to explore the active components,potential targets,and mechanism of Cnidii Fructus in the treatment of periodontitis with osteoprosis through network pharmacology,molecular docking,and molecular dynamics simulation technology.Methods The main chemical constituents and targets of Cnidii Fructus were screened using the TCMSP and SwissTargetPrediction databases,as well as literature reports.Targets of periodonti-tis and osteoporosis were predicted using different databases.The intersection targets of Cnidii Fructus,periodontitis,and osteoporosis were obtained using Venny 2.1.The protein-protein interaction network was formed on the STRING plat-form.Cytoscape 3.9.1 was used to construct the active component-intersection target interaction network,perform the to-pological analysis,and screen key targets and core active components.Furthermore,the Metascape database was used to perform gene ontology(GO)function and Kyoto encyclopedia of genes and genomes(KEGG)pathway enrichment anal-ysis on the intersection targets.The top five key targets and core active components were selected as receptor proteins and ligand small molecules.Discovery Studio 2019 was used to dock ligands and receptors and visualize the docking re-sults.Molecular dynamics simulation was conducted using Gromacs2022.3 to assess the stability of the interactions be-tween the core active components and the main targets.Results A total of 20 potential active ingredients of Cnidii Fruc-tus were screened,and 116 targets of Cnidii Fructus were obtained for treating periodontitis and osteoporosis.GO and KEGG analysis of the 116 targets showed that Cnidii Fructus may play a therapeutic role through the phosphoinositide 3-kinase-protein kinase B(PI3K-Akt)and advanced glycation end products-receptor for advanced glycation end products(AGE-RAGE)signaling pathways.Molecular docking showed that the core constituents were well bound to the main tar-gets.Molecular dynamics simulations confirmed the stability of the Diosmetin-AKT1 complex system.Conclusion The preliminary discovery of the potential molecular pharmacological mechanism of Cnidii Fructus extract in the target-ed treatment of periodontitis with osteoporosis through a multi-component,multitarget,and multi-pathway approach can serve as a theoretical foundation for future drug-development research and clinical application.关键词
蛇床子/牙周炎/骨质疏松/网络药理学/分子对接/分子动力学模拟Key words
Cnidii Fructus/periodontitis/osteoporosis/network pharmacology/molecular docking/molecu-lar dynamics simulation分类
医药卫生引用本文复制引用
冯苗苗,徐小苒,李宁丽,杨铭真,翟远坤..基于网络药理、分子对接和分子动力学模拟探讨蛇床子治疗牙周炎伴骨质疏松的作用机制[J].华西口腔医学杂志,2025,43(2):249-261,13.基金项目
Project of Science and Technology Department of Henan Province(242102310376,232102310320) （242102310376,232102310320）
Key Project of High Education Institutions of Henan Provincial Department of Education(21A320004) （21A320004）
Project of Science and Technology Department of Kaifeng City,Henan Province(2203015) （2203015）
Youth Scientific Research Fund of School of Stomatology,Henan University(HUSSYS2024005) （HUSSYS2024005）
Open Project of the Key Laboratory of Medical Molecular Cell Biology of Shanxi Province,Shanxi University(MMC-BOP-2023-03) 河南省科技攻关项目(242102310376,232102310320) （MMC-BOP-2023-03）
河南省教育厅高等学校重点项目(21A320004) （21A320004）
河南省开封市科技攻关项目(2203015) （2203015）
河南大学口腔医学院青年科研基金(HU-SSYS2024005) （HU-SSYS2024005）
山西大学医学分子细胞生物学山西省重点实验室开放课题(MMCBOP-2023-03) （MMCBOP-2023-03）
