基于网络药理学和体外实验验证研究复方金银花防治牙周炎的作用机制

doi:10.13701/j.cnki.kqyxyj.2025.01.006

摘要/Abstract

摘要： 目的:本研究旨在应用网络药理学方法筛选复方金银花防治牙周炎的潜在活性成分及其分子机制,并结合实验验证复方金银花对牙龈卟啉单胞菌(Porphyromonas gingivalis, Pg)的抑制作用,初步探讨其防治牙周炎的潜能。方法:利用多种数据库结合ADME和Lipinski规则筛选活性成分及靶点,构建药物-活性成分-靶点网络,并通过PPI网络筛选核心靶点;使用基因本体(Gene Ontology, GO)和京都基因和基因组百科全书(Kyoto Encyclopedia of Genes and Genomes, KEGG)富集分析探讨靶点的功能和通路;应用分子对接技术验证活性成分与靶点蛋白的结合活性,通过倍比稀释法测定复方金银花对Pg的抑制作用。结果:(1)筛选出38个复方金银花的活性成分,确定了关键靶点如AKT丝氨酸/苏氨酸激酶1(AKT serine/threonine kinase 1,AKT1)、表皮生长因子受体1(epidermal growth factor receptor erbB1,EGFR)和热休克蛋白 90 α家族A类成员 1(heat shock protein 90 alpha family class A member 1,HSP90AA1);(2)KEGG分析表明,复方金银花可能通过调节磷脂酰肌醇(-3)激酶/蛋白激酶B信号通路、钙信号通路及癌症相关通路发挥作用;(3)分子对接验证显示关键成分与靶点具有良好的结合活性;(4)体外实验表明,复方金银花对Pg的最低抑菌浓度(minimum inhibitory concentration, MIC)和最低杀菌浓度(minimum bactericidal concentration, MBC)均为5.469 mg/mL。结论:复方金银花通过调控多个靶点和信号通路,展现出防治牙周炎的潜力,为进一步研究和临床应用提供了理论依据。

关键词: 网络药理学, 牙周炎, 复方金银花, 分子对接, 牙龈卟啉单胞菌

Abstract: Objective: To screen the potential active components and molecular mechanisms of Compound Honeysuckle by network pharmacology in preventing and treating periodontitis and to verify the inhibitory effect of compound honeysuckle on Porphyromonas gingivalis (Pg) through experimental validation. Methods: Active components and targets were screened using multiple databases combined with ADME and Lipinski's rules. A drug-active component-target network was constructed, and core targets were identified through the PPI network. GO and KEGG enrichment analyses were used to explore the functions and pathways of the targets. Molecular docking was used to validate the binding activity between active components and target proteins. The inhibitory effect of compound honeysuckle on Pg was determined using the broth microdilution method. Results: A total of 38 active components of compound honeysuckle were identified, with key targets including AKT serine/threonine kinase 1 (AKT 1), epidermal growth factor receptor erbB1 (EGFR),and heat shock protein 90 alpha family class A member 1 (HSP90AA1). KEGG analysis indicated that compound honeysuckle may exert its effects through the regulation of the phosphatidylinositol 3-kinase/Akt Pathway (PI3K-Akt), calcium signaling pathways, and cancer-related pathways. Molecular docking confirmed good binding affinity between key compounds and targets. In vitro experiments showed that the MIC and MBC of compound honeysuckle against Pg were both 5.469 mg/mL. Conclusion: Compound honeysuckle shows potential in preventing and treating periodontitis through the modulation of multiple targets and signaling pathways, providing a theoretical basis for further research and clinical applications.

Key words: network pharmacology, periodontitis, compound honeysuckle, molecular docking, Porphyromonas gingivalis

向景, 陈祁航, 强晓叶, 王舒欣, 张得钧. 基于网络药理学和体外实验验证研究复方金银花防治牙周炎的作用机制[J]. 口腔医学研究, 2025, 41(1): 26-34.

XIANG Jing, CHEN Qihang, QIANG Xiaoye, WANG Shuxin, ZHANG Dejun. Prediction of Potential Targets and Molecular Mechanisms of Compound Honeysuckle in Prevention and Treatment of Periodontitis Based on Network Pharmacology and Molecular Docking Technology[J]. Journal of Oral Science Research, 2025, 41(1): 26-34.

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