基于网络药理学和分子对接的苍术治疗仔猪腹泻活性成分及其作用机理研究  

Study on active ingredients and mechanism of Atractylodes lancea in treatment of piglet diarrhea based on network pharmacology and molecular docking

作　　者：王梓颖 豆佳红 杨娟[1] 周炜炜 李中媛 刘跃飞 戴小枫 李秀梅[1] WANG Zi-ying;DOU Jia-hong;YANG Juan;ZHOU Wei-wei;LI Zhong-yuan;LIU Yue-fei;DAI Xiao-feng;LI Xiu-mei

机构地区：[1]中国农业科学院饲料研究所农业农村部饲料生物技术重点实验室,北京100081 [2]天津科技大学生物工程学院,天津300457 [3]内蒙古九禾农业科技发展有限公司,内蒙古呼伦贝尔021000

出　　处：《饲料研究》2022年第9期70-74,共5页Feed Research

摘　　要：试验基于网络药理学和分子对接,研究苍术治疗仔猪腹泻的有效活性成分及其作用机理。通过TCMSP数据库检索苍术中的化学成分及作用靶点,筛选口服生物利用度(OB)≥30%,类药性(DL)≥0.18的化合物。在GeneCards数据库获得仔猪腹泻靶点,通过Cytoscape 3.8.0软件和STRING数据库构建和分析苍术-成分-靶点网络和PPI蛋白互作图,确定苍术治疗仔猪腹泻的有效活性成分和关键作用靶点。采用David数据库对作用靶点进行GO和KEGG信号通路富集,进行可视化分析。选取治疗仔猪腹泻的关键靶点和活性成分,利用AutoDock Tools软件进行分子对接,分子对接的结果采用Pymol软件进行可视化作图,确定关键靶点与活性成分的结合方式。结果显示:筛选得到主要的有效化学成分为汉黄芩素、3β-乙酰氧基苍术酮。关键作用靶点23个,包括CASP3、TNF、MAPK14、VEGFA、IL-6、NOS3、ESR1、NOS2等。GO富集筛选出细胞组成条目、分子功能条目及生物过程条目共75条;筛选出KEGG信号通路50条,包括NOD-like受体、TNF、结肠直肠癌等信号通路。对活性成分和关键作用靶点进行分子对接,汉黄芩素-CASP3结合能为-28.21 kJ/mol,汉黄芩素IL-6结合能为-27.54 kJ/mol,汉黄芩素MAPK 14结合能为-31.31 kJ/mol,汉黄芩素TNF结合能为-30.10 kJ/mol。结合能均小于-20.92 kJ/mol,提示活性成分与关键作用靶点的结合活性较好。研究表明,苍术通过有效活性成分汉黄芩素调控高尔基体、NOD-like受体、癌症通路、TNF等信号通路,降低炎症因子水平,保护肠道,从而治疗仔猪腹泻。The experiment was to study the effective active ingredients and mechanism of action of Atractylodes lancea in treatment of piglet diarrhea based on network pharmacology and molecular docking.The chemical components and action targets in Atractylodes lancea were searched by TCMSP database,and compounds with OB≥30%and DL≥0.18 were screened.The GeneCards database was used to obtain the piglet diarrhea targets,and the Cytoscape 3.8.0 software and STRING database were used to construct and analyze the Atractylodes-component-target networks and PPI protein interaction maps,to identify the effective active ingredients and key targets of Atractylodes for the treatment of piglet diarrhea.The GO and KEGG signaling pathways were enriched using David's database and visualized and analyzed.The key targets and active ingredients for the treatment of piglet diarrhea were selected and molecular docking was performed using AutoDock Tools software,and the results of molecular docking were visualized and mapped using Pymol software to determine the binding mode of key targets and active ingredients.The results showed that the main active chemical components were screened,namely,baicalin and 3β-acetoxycancelone.There were 23 key targets,including CASP3,TNF,MAPK14,VEGFA,IL-6,NOS3,ESR1,NOS2 and so on.A total of 75 cellular components,molecular functions and biological processes were screened by GO enrichment.50 KEGG signaling pathways were screened,including NODlike receptor,TNF,colorectal cancer and other signaling pathways were screened.Molecular docking of active ingredients and key targets showed that baicalein CASP3 binding energy was-28.21 kJ/mol,baicalein IL-6 binding energy was-27.54 kJ/mol,baicalein MAPK14 binding energy was-31.31 kJ/mol and baicalein TNF binding energy was-30.10 kJ/mol.The binding energies were less than-20.92 kJ/mol,suggesting that the binding activity of the active ingredients to the key targets was good.The experiment indicates that Atractylodes lancea modulates Golgi,NODlike receptor,cancer pathway

关 键 词：苍术 网络药理学 分子对接 仔猪腹泻 活性成分 作用机制 

分 类 号：S816.7[农业科学—饲料科学]