江西农业大学学报2024，Vol.46Issue(3)：701-712,12.DOI:10.3724/aauj.2024063
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
Based on network pharmacology and molecular docking to explore the mechanism of the treatment of IBD by Pteris multifida Poir.
摘要
Abstract
[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.关键词
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Key words
Pteris multifida Poir./molecular docking/IBD/network pharmacology/mechanism of action/signaling pathways分类
农业科技引用本文复制引用
刘思依,张坤,王小莺,刘霞,张雅燕..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[J].江西农业大学学报,2024,46(3):701-712,12.基金项目
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! （20161BBF60088）
