基于网络药理学和分子对接技术探讨人参对牙周炎的潜在治疗机制

doi:10.7518/hxkq.2024.2023285

华西口腔医学杂志 ›› 2024, Vol. 42 ›› Issue (2): 181-191.doi: 10.7518/hxkq.2024.2023285

基于网络药理学和分子对接技术探讨人参对牙周炎的潜在治疗机制

孙金梦¹(), 张颖¹, 郑泽君¹, 丁晓玲², 孙敏敏¹(), 丁刚¹()

^1.山东第二医科大学口腔医学院，潍坊 261053
^2.山东第二医科大学临床能力培训中心，潍坊 261053

收稿日期:2023-08-31 修回日期:2024-01-17 出版日期:2024-04-01 发布日期:2024-03-26
通讯作者: 孙敏敏,丁刚 E-mail:sunjinmeng07@163.com;sunminmin@wfmc.edu.cn;dinggang@wfmc.edu.cn
作者简介:孙金梦，硕士，E-mail：sunjinmeng07@163.com
基金资助:
国家自然科学基金(81570945);山东省自然科学基金(ZR2022QH273);山东省研究生教育质量提升计划(SDYAL21150);山东第二医科大学研究生科研创新基金(2023YJSCX008)

Potential mechanism of ginseng in the treatment of periodontitis based on network pharmacology and molecular docking

Sun Jinmeng¹(), Zhang Ying¹, Zheng Zejun¹, Ding Xiaoling², Sun Minmin¹(), Ding Gang¹()

^1.School of Stomatology, Shandong Second Medical University, Weifang 261053, China
^2.Clinical Competency Training Center, Shandong Second Medical University, Weifang 261053, China

Received:2023-08-31 Revised:2024-01-17 Online:2024-04-01 Published:2024-03-26
Contact: Sun Minmin,Ding Gang E-mail:sunjinmeng07@163.com;sunminmin@wfmc.edu.cn;dinggang@wfmc.edu.cn
Supported by:
The National Natural Science Foundation of China(81570945);Natural Science Foundation of Shandong Province(ZR2022QH273);Postgraduate Education Quality Improvement Plan of Shandong Province(SDYAL21150);Graduate Student Research Grant from Shandong Second Medical University(2023YJSCX008)

摘要/Abstract

摘要：

目的采用网络药理学和分子对接技术探讨人参治疗牙周炎的潜在作用机制。方法通过多种数据库获得人参、牙周炎的潜在靶点，利用VENNY获得人参-牙周炎交集靶点，在STRING平台形成蛋白质互作网络关系图，采用Cytoscape软件形成核心靶点图并构建人参-活性成分-靶点网络图，将核心靶点进行基因本体论（GO）和京都基因与基因组百科全书（KEGG）通路富集分析，通过分子对接技术分析人参活性成分治疗牙周炎的核心靶点。结果分析获得22个人参活性成分、591个人参活性成分潜在作用靶点、2 249个牙周炎基因靶点和145个人参-牙周炎交集靶点。人参对血管内皮生长因子A、表皮生长因子受体等核心靶点以及低氧诱导因子-1（HIF-1）信号通路、磷脂酰肌醇3-激酶-蛋白激酶B（PI3K-Akt）信号通路分子具有较强的结合活性。结论人参及其活性成分可通过调节HIF-1、PI3K-Akt等多条信号通路发挥治疗牙周炎的作用。

关键词: 人参, 牙周炎, 网络药理学, 分子对接, 作用机制

Abstract:

Objective To explore the mechanism of ginseng in the treatment of periodontitis based on network pharmacology and molecular docking technology. Methods Potential targets of ginseng and periodontitis were obtained through various databases. The intersection targets of ginseng and periodontitis were obtained by using VENNY, the protein-protein interaction network relationship diagram was formed on the STRING platform, the core target diagram was formed by Cytoscape software, and the ginseng-active ingredient-target network diagram was constructed. The selected targets were screened for gene ontology (GO) and Kyoto encyclopedia of genes and genomes (KEGG) pathway enrichment analysis. The core targets of ginseng’s active ingredients in treating periodontitis were analyzed by molecular docking technique. Results The 22 ginseng’s active ingredients, 591 potential targets of ginseng’s active ingredients, 2 249 periodontitis gene targets, and 145 ginseng-periodontitis intersection targets were analyzed. Ginseng had strong binding activity on core targets such as vascular endothelial growth factor A and epidermal growth factor receptor, as well as hypoxia induced-factor 1 (HIF-1) signaling pathway and phosphatidylinositol 3-kinase-protein kinase B (PI3K-Akt) signaling pathway. Conclusion Ginseng and its active components can regulate several signaling pathways such as HIF-1 and PI3K-Akt, thereby indicating that ginseng may play a role in treating periodontitis through multiple pathways.

Key words: ginseng, periodontitis, network pharmacology, molecular docking, mechanism

中图分类号:

孙金梦, 张颖, 郑泽君, 丁晓玲, 孙敏敏, 丁刚. 基于网络药理学和分子对接技术探讨人参对牙周炎的潜在治疗机制[J]. 华西口腔医学杂志, 2024, 42(2): 181-191.

Sun Jinmeng, Zhang Ying, Zheng Zejun, Ding Xiaoling, Sun Minmin, Ding Gang. Potential mechanism of ginseng in the treatment of periodontitis based on network pharmacology and molecular docking[J]. West China Journal of Stomatology, 2024, 42(2): 181-191.

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分子身份标识号码	活性成分	OB/%	DL/%
MOL002879	Diop	43.59	0.39
MOL000449	Stigmasterol	43.83	0.76
MOL000358	beta-sitosterol	36.91	0.75
MOL003648	Inermin	65.83	0.54
MOL000422	kaempferol	41.88	0.24
MOL004492	Chrysanthemaxanthin	38.72	0.58
MOL005308	Aposiopolamine	66.65	0.22
MOL005314	Celabenzine	101.88	0.49
MOL005317	Deoxyharringtonine	39.27	0.81
MOL005318	Dianthramine	40.45	0.2
MOL005320	arachidonate	45.57	0.2
MOL005321	Frutinone A	65.9	0.34
MOL005344	ginsenoside rh2	36.32	0.56
MOL005348	Ginsenoside-Rh4_qt	31.11	0.78
MOL005356	Girinimbin	61.22	0.31
MOL005357	Gomisin B	31.99	0.83
MOL005360	malkangunin	57.71	0.63
MOL005376	Panaxadiol	33.09	0.79
MOL005384	suchilactone	57.52	0.56
MOL005399	alexandrin_qt	36.91	0.75
MOL005401	ginsenoside Rg5_qt	39.56	0.79
MOL000787	Fumarine	59.26	0.83

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基于网络药理学和分子对接技术探讨人参对牙周炎的潜在治疗机制

Potential mechanism of ginseng in the treatment of periodontitis based on network pharmacology and molecular docking

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