基于网络药理学与分子对接探究双花薄荷饮治疗糖尿病相关性牙周炎的作用机制*

王子奇; 陈青宇; 安明; 刘焱; 张淑宁; 赵瑞琦

doi:10.16833/j.cnki.jbmc.2025.07.007

包头医学院学报 >

2025 , Vol. 41 >Issue 7: 37 - 43

DOI: https://doi.org/10.16833/j.cnki.jbmc.2025.07.007

中国医学论著

基于网络药理学与分子对接探究双花薄荷饮治疗糖尿病相关性牙周炎的作用机制^*

王子奇 ,
陈青宇 ,
安明 ,
刘焱 ,
张淑宁 ,
赵瑞琦

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1.内蒙古科技大学包头医学院口腔医学院,内蒙古包头 014040;
2.内蒙古科技大学包头医学院药学院

收稿日期: 2024-08-07

网络出版日期: 2025-08-06

基金资助

^*大学生创新创业训练计划项目(S202410130011);花蕾计划(HLJH202324)

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Exploring the mechanism of action of bifloral mint drink in the treatment of diabetes mellitus with periodontitis associated periodontitis based on network pharmacology and molecular docking

WANG Ziqi ,
CHEN Qingyu ,
AN Ming ,
LIU Yan ,
ZHANG Shuning ,
ZHAO Ruiqi

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1. School of Stomatology, Baotou Medical College, Inner Mongolia University of Science and Technology, Baotou 014040, China;
2. School of Pharmacy, Baotou Medical College, Inner Mongolia University of Science and Technology

Received date: 2024-08-07

Online published: 2025-08-06

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摘要

目的: 通过整合网络药理学与分子对接技术,阐明双花薄荷饮治疗糖尿病相关性牙周炎的分子调控路径,揭示其“多成分-多靶点-多通路”协同治疗特性。方法: 基于TCMSP数据库筛选核心成分,结合Swiss Target Prediction预测潜在靶点;通过OMIM、DisGeNET数据库获取糖尿病合并牙周炎相关靶标,经韦恩图分析确定核心靶点。利用Cluster Profiler R软件对靶点进行GO/KEGG富集分析,构建“成分-靶点-通路”网络,并通过Auto DockVina验证活性成分与关键靶点的分子对接亲和力。结果: 双花薄荷饮14种核心成分(如槲皮素、山柰酚)作用于74个关键靶点,调控20条核心通路(包括AGE-RAGE、IL-17、HIF-1信号通路)。分子对接显示槲皮素等成分与TNF-α结合自由能达-7.9 kcal/mol,提示强结合能力。GO分析表明靶点富集于炎症反应、免疫调节及糖代谢;KEGG通路涉及IL-17介导的骨代谢失衡及AGE-RAGE炎症级联。结论: 双花薄荷饮通过协同抑制IL-6、TNF-α、IL-1β调控AGE-RAGE/NF-κB轴减轻炎症损伤,干预IL-17通路改善骨吸收,并调节HIF-1介导的缺氧适应,体现中药多靶点整合作用机制。该研究为复方治疗糖尿病合并牙周炎提供分子依据,并支持其质量标准优化研究。

关键词： 双花薄荷饮; 糖尿病; 牙周炎; 网络药理学; 分子对接; 作用机制

本文引用格式

王子奇 , 陈青宇 , 安明 , 刘焱 , 张淑宁 , 赵瑞琦 . 基于网络药理学与分子对接探究双花薄荷饮治疗糖尿病相关性牙周炎的作用机制^*[J]. 包头医学院学报, 2025 , 41(7) : 37 -43 . DOI: 10.16833/j.cnki.jbmc.2025.07.007

Abstract

Objective: Through the integration of network pharmacology and molecular docking technology, the molecular regulation pathway and mechanism of action of Biflora mint drink in the treatment of diabetes-related periodontitis were elucidated, revealing its synergistic therapeutic properties of “multi-component-multi-target-multi-pathway”. Methods: Based on TCMSP database, 45 active core ingredients (e.g., quercetin, kaempferol) of the formula were screened, and the potential targets were predicted by Swiss Target Prediction. The targets related to diabetes mellitus combined with periodontitis were obtained from OMIM and DisGeNET databases, and 139 core targets were identified by the Venn diagram analysis. Cluster Profiler R software was used to analyze the GO/KEGG enrichment of the targets, and the “component-target-pathway” network was constructed, and the molecular docking affinity between the active ingredients and the key targets (e.g., TNF-α, IL-6) was verified by Auto DockVina. Results: The 14 core components of the Twoflower Mint Drink(e.g., quercetin, kaempferol) acted on 74 key targets and regulated 20 core pathways(including AGE-RAGE, IL-17, HIF-1 signaling pathway). The molecular docking showed that quercetin and other components had a binding free energy of -7.9 kcal/mol to TNF-α, suggesting a strong binding ability, and the GO analysis showed that the targets were enriched in inflammatory response, immune regulation and glucose metabolism. The KEGG pathway was involved in IL-17-mediated bone metabolism imbalance and AGE-RAGE inflammatory cascade. Conclusion: Double-flower mint drink can reduce inflammatory injury by synergistically inhibiting IL-6, TNF-α, IL-1β, regulating AGE-RAGE/NF-κB axis, intervening in IL-17 pathway to improve bone resorption, and regulating HIF-1-mediated adaptation to hypoxia, which embodies the multi-targeted and integrated mechanism of action of traditional Chinese medicine. This study provides a molecular basis for the treatment of diabetes mellitus combined with periodontitis by the compound formula and supports the optimization study of its quality standard.

Key words： Classical prescription; Shuanghua Bohe decoction; Diabetes mellitus with periodontitis; Network pharmacology; Molecular docking; Mechanism

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