摘要
为探索牛乳腺炎防治新策略,本研究整合网络药理学与分子对接技术,系统解析了丹参-黄芪-金银花中药复方抗牛乳腺炎的活性成分及潜在作用靶点。结果表明:1)通过TCMSP数据库筛选丹参、黄芪和金银花三味中药的活性成分,设定类药性(DL≥0.18)和口服生物利用度(OB≥30%)为筛选标准,共获得88个活性成分及其222个作用靶点,结合GeneCards数据库获取的177个参与乳腺炎疾病相关宿主靶基因,经Venny 2.1平台进行靶点交集筛选,获得24个共同作用靶点。2)基于STRING数据库构建的蛋白互作网络揭示TNF、IL-6和IL-1β等关键核心靶点,并通过Cytoscape软件构建多维度“药物-成分-靶点”网络。GO和KEGG功能富集分析表明,这些靶点显著参与炎症反应调控、免疫应答激活等过程;结合GSE15020数据集差异表达分析,筛选出7个具有显著表达差异的核心靶点。3)分子对接验证显示木犀草素、槲皮素等活性成分与ICAM1、EGFR等靶点具有稳定的自发结合特性(结合能<−7 kcal/mol)。本研究从系统生物学角度揭示该复方通过多成分-多靶点-多通路协同作用调控牛乳腺炎症的分子机制,为开发新型抗牛乳腺炎中药制剂提供了理论依据和创新策略,有望通过多靶点干预减少抗生素依赖,推动牛养殖业的可持续发展。
To explore new strategies for the prevention and treatment of bovine mastitis,the active ingredients and potential targets of the danshen-astragalus-honeysuckle herbal combination against bovine mastitis using integrated network pharmacology and molecular docking technology were systematically analyzed in the study.The results showed that:1)Using the TCMSP database,88 active components and their 222 potential targets were screened from the three herbs based on drug-likeness(DL≥0.18)and oral bioavailability(OB≥30%).Additionally,177 mastitis disease-related host targets were obtained from the GeneCards database,leading to the identification of 24 common targets through target intersection analysis on the Venny 2.1 platform.2)The protein interaction network constructed using the STRING database revealed core targets such as TNF,IL-6,and IL-1β.Furthermore,a multi-dimensional drug-component-target network was established using Cytoscape software,and GO and KEGG functional enrichment analyses indicated that these targets were significantly involved in the regulation of inflammatory responses and the activation of immune responses.Combined with the differential expression analysis of the GSE15020 dataset,seven targets were selected for their relevance to bovine mastitis.3)The molecular docking validation demonstrated that active ingredients like luteolin and quercetin exhibit stable spontaneous binding properties(binding energy<−7 kcal/mol)with the targets ICAM1 and EGFR.This study elucidates the synergistic molecular mechanism of the herbal formula in modulating mammary inflammation through multi-component,multi-target,and multi-pathway interactions.The findings provide a theoretical foundation and innovative strategies for developing novel herbal therapeutics against bovine mastitis,offering potential solutions to reduce antibiotic dependence and promote sustainable practices in dairy farming.
作者
王云杰
冯永娥
WANG Yunjie;FENG Yonge(College of Science,Inner Mongolia Agriculture University,Hohhot 010018,China)
出处
《中国农业大学学报》
北大核心
2026年第1期127-135,共9页
Journal of China Agricultural University
基金
国家自然科学基金项目(62262050)。
关键词
网络药理学
中药复方
牛乳腺炎
分子对接
靶基因
network pharmacology
Chinese herbal compound
bovine mastitis
molecular docking
target gene
