基于网络药理学和分子对接探究凤尾草治疗炎症性肠病的作用机制OA北大核心CSTPCD
Based on network pharmacology and molecular docking to explore the mechanism of the treatment of IBD by Pteris multifida Poir.
[目的]旨在通过网络药理学和分子对接的方法,研究凤尾草Pteris multifida Poir.(PMP)治疗动物炎症性肠病(IBD)的活性物质、分子靶点及作用机制,为后期研究凤尾草替代抗生素治疗动物IBD提供科学依据.[方法]通过TCMSP数据库检索凤尾草的有效化学成分和作用靶点,以"inflammatory bowel disease"为检索词通过GeneCards数据库检索疾病靶点,使用jvenn网站筛选出交集靶点.使用Cytoscape软件构建凤尾草治疗IBD的药物-有效成分-靶点网络图,并以凤尾草与IBD的交集靶点作为预测靶点,利用STRING数据库构建PPI蛋白互作网络,筛选出前6个核心靶点.通过DAVID数据库进行GO功能富集分析和KEGG信号通路分析.利用AutoTools软件对活性物质与核心靶点进行对接,并使用PyMOL2.6可视化.[结果]凤尾草的活性成分共11种,利用TCMSP及Swiss Target Prediction等多个数据库得到活性成分对应靶点共计209个.PPI网络拓扑显示,凤尾草主要作用于AKT1、TNF、IL 6等多个靶点.GO分析结果显示其主要作用于对外源性刺激的反应、细胞外区等通路.KEGG通路分析表明其可能通过p53信号通路、癌症信号通路等信号通路共同发挥作用治疗IBD.分子对接结果显示,除芦丁外,凤尾草中关键活性成分槲皮素、芹菜素、邻苯二甲酸二丁酯和木犀草素与AKT1、TNF、IL6等核心靶点均表现出稳定的结合能力.[结论]研究结果初步预测了凤尾草主要通过木犀草素、槲皮素、芹菜素等多种活性成分,调控AKT1、TNF、IL6、INS、IL1B和TP53等关键靶点,共同调节p53信号通路、PI3K-Akt信号通路、IL-17信号通路等通路共同治疗IBD.
[Objective]In this study,we aimed to identify active components,molecular target and the mechanism of Pteris multifida Poir.(PMP)involved in inflammatory bowel disease(IBD)treatment by network pharmacology and molecular docking,and provide a theoretical basis for further discussion on the treatment of IBD by PMP.[Method]The active components and targets of PMP were retrieved through the TCMSP database,the disease targets were retrieved through the GeneCards database with"inflammatory bowel disease"as the search term,and the intersecting targets were screened out by the jvenn website.Cytoscape software was used to construct the drug-active ingredient-target network diagram of PMP in the treatment of IBD,and the intersection targets of PMP and IBD were used as the predicted targets,and the protein-protein interaction(PPI)network was constructed by using the STRING database to screen out the top six potential core targets.The intersection genes were subjected to protein-protein interaction Gene Ontology(GO)and Kyoto Encyclopedia of Genes and Genomes(KEGG)enrichment analysis by the DAVID database.AutoTools software was used to dock the active components to the target genes and visualized using PyMOL2.6.[Result]There were 11 active components of PMP,and a total of 209 targets corresponding to the active components were obtained by using multiple databases such as TCMSP and Swiss Target Prediction.The PPI network topology showed that PMP mainly acted on multiple targets such as AKT1,TNF,and IL6.The results of GO analysis showed that it mainly acted on the response to exogenous stimuli and extracellular regions.The analysis of KEGG pathway showed that it may play a role in the treatment of IBD through p53 signaling pathway,cancer signaling pathway and other signaling pathways.Except for rutin,the molecular docking results that quercetin,apigenin,DBP and luteolin the active components of PMP have showed stable binding ability to AKT1,TNF,IL6 and other key targets.[Conclusion]The results of this study preliminarily predict and verify the mechanism of action of PMP in the treatment of IBD.
刘思依;张坤;王小莺;刘霞;张雅燕
江西农业大学 动物科学技术学院,江西 南昌 330045||江西农业大学 兽药研究所,江西 南昌 330045江西农业大学 动物科学技术学院,江西 南昌 330045
畜牧业
凤尾草分子对接炎症性肠病网络药理学作用机制信号通路
Pteris multifida Poir.molecular dockingIBDnetwork pharmacologymechanism of actionsignaling pathways
《江西农业大学学报》 2024 (003)
701-712 / 12
江西省重点研发计划项目(20161BBF60088)Project supported by the Key R&D projects of Jiangxi science and Technology Department(20161BBF60088)江西农业大学兽药研究所建设资金项目(9232306300)同时对本研究给予了资助,谨致谢意!
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