基于网络药理学和分子对接技术探究姜黄素治疗牙周炎的作用机制

doi:10.7518/hxkq.2023.2022370

华西口腔医学杂志 ›› 2023, Vol. 41 ›› Issue (2): 157-164.doi: 10.7518/hxkq.2023.2022370

基于网络药理学和分子对接技术探究姜黄素治疗牙周炎的作用机制

杨靖梅¹(), 周子亮², 吴亚菲¹(), 聂敏³()

^1.口腔疾病研究国家重点实验室国家口腔疾病临床医学研究中心四川大学华西口腔医院牙周病科，成都 610041
^2.广州口腔疾病研究所，口腔医学重点实验室，广州医科大学附属口腔医院急诊综合科，广州 510140
^3.广州口腔疾病研究所，口腔医学重点实验室，广州医科大学附属口腔医院牙周病科，广州 510140

收稿日期:2022-09-19 修回日期:2022-12-05 出版日期:2023-04-01 发布日期:2023-04-14
通讯作者: 吴亚菲,聂敏 E-mail:yjm881222@hotmail.com;yfw1110@163.com;MinNieZou@hotmail.com
作者简介:杨靖梅，主治医师，博士，E-mail：yjm881222@hotmail.com
基金资助:
四川省科技计划资助(2022NSFSC1521);广州市卫生健康科技一般引导项目(20221A011101);国家自然科学基金(82-)

Study on the mechanism of curcumin in the treatment of periodontitis through network pharmacology and mole-cular docking

Yang Jingmei¹(), Zhou Ziliang², Wu Yafei¹(), Nie Min³()

^1.State Key Laboratory of Oral Disease & National Clinical Research Center for Oral Disease & Dept. of Periodontics, West China Hospital of Stomatology, Sichuan University, Chengdu 610041, China
^2.Dept. of Oral Emergency and General Dentistry, Affiliated Stomatology Hospital of Guangzhou Medical University, Guangzhou Key Laboratory of Basic and Applied Research of Oral Regenerative Medicine, Guangzhou 510140, China
^3.Dept. of Periodontics, Affiliated Stomatology Hospital of Guangzhou Medical University, Guangzhou Key Laboratory of Basic and Applied Research of Oral Regenerative Medicine, Guangzhou 510140, China

Received:2022-09-19 Revised:2022-12-05 Online:2023-04-01 Published:2023-04-14
Contact: Wu Yafei,Nie Min E-mail:yjm881222@hotmail.com;yfw1110@163.com;MinNieZou@hotmail.com
Supported by:
Sichuan Science and Technology Program(2022NSFSC1521);Guangzhou Health Science and Technology General Guidance Project(20221A011101);The National Natural Science Foundation of China(82170970);Correspondence: Wu Yafei, E-mail: yfw1110@163.com;Nie Min, E-mail: MinNieZou@hotmail.com

摘要/Abstract

摘要：

目的联合使用网络药理学和分子对接技术探究姜黄素作用于牙周炎的治疗靶点。方法采用多种数据库预测姜黄素、牙周炎的作用靶点，利用String绘制姜黄素-牙周炎蛋白质相互作用（PPI）网络，筛选出的关键靶基因进行基因本体论（GO）和京都基因与基因组百科全书（KEGG）分析；通过分子对接技术分析姜黄素治疗牙周炎的关键靶点。结果从数据库中获得672个牙周炎相关疾病靶点，107个姜黄素作用靶点，筛选获得20个关键靶点，对这20个靶点进行GO和KEGG通路富集分析发现，姜黄素可能通过调节低氧诱导因子（HIF）-1、甲状旁腺激素（PTH）等信号通路发挥治疗作用；分子对接分析结果表明，姜黄素和多个靶点均具有良好的结合潜能。结论本研究获得姜黄素治疗牙周炎的潜在靶点及分子机制，对促进药物的研发及临床应用提供理论基础。

关键词: 姜黄素, 牙周炎, 网络药理学, 分子对接, 作用机制

Abstract:

Objective This study aims to explore the therapeutic targets of curcumin in periodontitis through network pharmacology and molecular docking technology. Methods Targets of curcumin and periodontitis were predicted by different databases, and the protein-protein interaction (PPI) network constructed by String revealed the interaction between curcumin and periodontitis. The key target genes were screened for Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) analyses. Molecular docking was performed to analyze the binding potential of curcumin to periodontitis. Results A total of 672 periodontitis-related disease targets and 107 curcumin-acting targets were obtained from the databases, and 20 key targets were screened. The GO and KEGG analyses of the 20 targets showed that curcumin might play a therapeutic role through the hypoxia-inducible factor (HIF)-1 and parathyroid hormone (PTH) signaling pathways. Molecular docking analysis showed that curcumin had good binding potential with multiple targets. Conclusion The potential key targets and molecular mechanisms of curcumin in treating periodontitis provide a theoretical basis for new drug development and clinical applications.

Key words: curcumin, periodontitis, network pharmacology, molecular docking analysis, mechanism

中图分类号:

R 781.4

杨靖梅, 周子亮, 吴亚菲, 聂敏. 基于网络药理学和分子对接技术探究姜黄素治疗牙周炎的作用机制[J]. 华西口腔医学杂志, 2023, 41(2): 157-164.

Yang Jingmei, Zhou Ziliang, Wu Yafei, Nie Min. Study on the mechanism of curcumin in the treatment of periodontitis through network pharmacology and mole-cular docking[J]. West China Journal of Stomatology, 2023, 41(2): 157-164.

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基因名称	蛋白名称	结合能/（kJ/mol）
NFE2L2	核转录因子E2相关因子2	-19.90
PTGS1	前列腺素过氧化合成酶1	-26.63
PTGES	前列腺素E合酶	-23.78
MMP13	基质金属蛋白酶13	-34.69
VDR	维生素D受体	-22.70
MMP14	基质金属蛋白酶14	-29.05
SERPINE1	纤溶酶原激活物抑制剂1	-21.19
PPARG	过氧化物酶增殖体激活受体	-23.24
AGTR1	血管紧张素Ⅱ-1型受体	-31.18
BRAF	苏氨酸蛋白激酶	-24.66
EGFR	表皮生长因子受体	-26.54
MMP2	基质金属蛋白酶2	-27.80
THRB	凝血酶原	-27.80
ADAM17	整合素金属蛋白酶17	-27.55
GRIK1	谷氨酸受体编码基因1	-27.80
CXCR2	趋化因子受体2	-17.89
MMP8	基质金属蛋白酶8	-28.97
CSF1R	巨噬细胞集落刺激因子1受体	-27.21
TLR9	Toll样受体9	-29.26
BCL2	B细胞白血病/淋巴癌2	-32.94

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基于网络药理学和分子对接技术探究姜黄素治疗牙周炎的作用机制

Study on the mechanism of curcumin in the treatment of periodontitis through network pharmacology and mole-cular docking

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