基于网络药理学和分子对接探究中药复方防治奶牛乳房炎的作用机制

doi:10.16431/j.cnki.1671-7236.2023.09.040

摘要/Abstract

摘要： 【目的】通过网络药理学和分子对接技术对蒲公英、连翘和金银花组成的中药复方进行分析及预测,探究该复方在防治奶牛乳房炎中的作用。【方法】通过TCMSP和Herb数据库对中药复方蒲公英、连翘和金银花主要活性成分及相关靶点进行挖掘,于GeneCards和DisGeNET数据库查找奶牛乳房炎的相关靶点取交集,得到该中药复方防治奶牛乳房炎的关键靶点,并构建蛋白互作(PPI)网络;通过DAVID数据库对核心靶点进行GO功能与KEGG通路富集分析;通过AutoDock软件进行分子对接,并运用PyMOL对分子结果进行可视化处理。【结果】中药复方的有效活性成分主要包括山奈酚、七叶苷原、槲皮素、香豆素等,这些药物成分主要作用靶点370个,奶牛乳房炎的相关靶点216个。该中药复方防治奶牛乳房炎有32个预测靶点,主要包括白细胞介素6(IL6)、趋化因子8(CXCL8)、信号转导和转录激活因子3(STAT3)、表皮生长因子受体(EGFR)、肿瘤抑制基因(TP53)和Toll样受体4(TLR4)等。对上述32个靶点进行富集分析发现与正向调控RNA聚合酶Ⅱ启动子转录和正向调控IL10产生等生物过程,细胞核、细胞质、细胞外间隙等细胞组分,细胞因子活性、生长因子活性和受体连接等分子功能,以及磷脂酰肌醇3-激酶/蛋白激酶B通路(P13K-Akt)、缺氧诱导因子-1(HIF-1)和癌症等通路相关。分子对接结果表明,该中药复方主要活性成分山奈酚和槲皮素均与关键靶点CXCL8和EGFR具有良好的结合活性。【结论】由蒲公英、连翘和金银花组成的中药复方可通过多成分、多靶点和多通路共同防治奶牛乳房炎。本研究为兽医临床应用该中药复方治疗奶牛乳腺炎提供了理论依据。

关键词: 中药复方; 网络药理学; 分子对接; 奶牛乳房炎; 作用机制

Abstract: 【Objective】 The traditional Chinese medicine compound (TCM) of Taraxacum mongolicum,Forsythiae fructus and Lonicera japonica Thunb.was analyzed by network pharmacology and molecular docking technology,and the role of the compound in preventing and treating dairy cows mastitis was explored.【Method】 The main chemical components and principal components of TCM compound of Taraxacum mongolicum,Forsythiae fructus and Lonicera japonica Thunb.were mined through TCMSP and HERB databases.The intersection of the main chemical components and component-related targets were obtained with GeneCards and DisGeNET to find the critical targets for treatment mastitis in dairy cows,and the protein-protein interaction (PPI) network was constructed.The GO function and KEGG pathway enrichment analysis were carried out by the DAVID database.Molecular docking was carried out by AutoDock software,and the molecular results were visualized by PyMOL.【Result】 The active ingredients of TCM compound mainly included kaempferol,aesculin,quercetin,coumarin,etc.The main targets of these drug ingredients were 370,and 216 were related with dairy cow mastitis.This TCM had 32 prediction targets for dairy cow mastitis,mainly including interleukin 6 (IL6),chemokine 8 (CXCL8),signal transduction and transcription activator 3 (STAT3),epidermal growth factor receptor (EGFR),tumor suppressor gene (TP53),and Toll-like receptor 4 (TLR4).Enrichment analysis of the above 32 targets found that they were related to biological processes such as forward regulation of RNA polymerase Ⅱ promoter transcription and forward regulation of IL10 production,cell components such as nucleus,cytoplasm,extracellular space,molecular functions such as cytokine activity,growth factor activity and receptor connection,and phosphatidylinositol 3-kinase/protein kinase B pathway (P13K-Akt),hypoxia inducible factor-1 (HIF-1),cancer and other pathways.The results of molecular docking showed that kaempferol and quercetin,the main active components of the TCM compound,had excellent binding activity with the key targets CXCL8 and EGFR.【Conclusion】 The TCM compound of Taraxacum mongolicum,Forsythiae fructus and Lonicera japonica Thunb.could treatment dairy cow mastitis through multiple components,targets and pathways.This study provided a theoretical basis for the veterinary clinical application of the TCM compound in treatment dairy cow mastitis.

Key words: Chinese medicine compound; network pharmacology; molecular docking; dairy cow mastitis; action mechanism

中图分类号:

S859.7

王超, 巩志国, 刘鑫煜, 赵佳敏, 杨效林, 王钰, 于琢雅, 白云洁, 曹金山, 刘博, 张双翼, 毛伟, 高瑞峰. 基于网络药理学和分子对接探究中药复方防治奶牛乳房炎的作用机制[J]. 中国畜牧兽医, 2023, 50(9): 3842-3852.

WANG Chao, GONG Zhiguo, LIU Xinyu, ZHAO Jiamin, YANG Xiaolin, WANG Yu, YU Zhuoya, BAI Yunjie, CAO Jinshan, LIU Bo, ZHANG Shuangyi, MAO Wei, GAO Ruifeng. Exploring of the Mechanism of Traditional Chinese Medicine Compounds in Preventing and Treating Dairy Cows Mastitis Based on Network Pharmacology and Molecular Docking[J]. China Animal Husbandry and Veterinary Medicine, 2023, 50(9): 3842-3852.

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