Mechanism of effect of Paeoniflorin on oral submucosal fibrosis based on molecular dynamics simulation and network pharmacology
10.3969/j.issn.1673-9701.2025.26.011
- VernacularTitle:基于分子动力学模拟和网络药理学研究芍药苷治疗口腔黏膜下纤维性变的作用机制
- Author:
Zuoxian CHEN
1
;
Lizhen ZHUANG
1
;
Jian LIU
1
;
Taohua PAN
1
;
Jincai GUO
1
;
Hui XIE
1
Author Information
1. 湖南中医药大学口腔医(学)院,湖南长沙 410208;长沙市口腔医院,湖南长沙 410004
- Publication Type:Journal Article
- Keywords:
Oral submucous fibrosis;
Paeoniflorin;
Molecular dynamics;
Network pharmacology
- From:
China Modern Doctor
2025;63(26):41-45
- CountryChina
- Language:Chinese
-
Abstract:
Objective To analyze the multi-target mechanism of Paeoniflorin in the intervention of oral submucosal fibrosis(OSF)systematically,based on molecular dynamics simulation and network pharmacology.Methods Identify potential targets of Paeoniflorin were predicted by using database.OSF-related disease targets and identified drug-disease intersecting targets were screened.Gene Ontology(GO)and Kyoto Encyclopedia of Genes and Genomes(KEGG)enrichment analysis were conducted to validate the molecular binding capabilities between Paeoniflorin and core targets.Finally,molecular dynamics simulations were performed to verify binding stability.Results A total of 20 overlapping targets were identified,including key genes such as transforming growth factor(TGF)-β1,interleukin(IL)-6,and tumor necrosis factor(TNF)-α.TGF-β1,IL-6,and TNF formed the core hub.The enrichment analysis revealed that the target molecules were significantly enriched in the TGF-β1,phosphatidylinositol 3-kinease-actin(PI3K-Akt),and nuclear factor κB(NF-κB)signaling pathways.Molecular docking confirmed high affinity binding of Paeoniflorin to targets including TGF-β1,while molecular dynamics simulations verified stable interactions between Paeoniflorin and both TGF-β1 and B-cell lymphoma-2 targets.Conclusion This study revealed that Paeoniflorin inhibits the inflammatory-fibrotic cascade of OSF through synergistic regulation of TGF-β1/Smad,PI3K-Akt and NF-κB pathways.
