首页|基于网络药理学与分子对接探讨硒化物对肺炎的影响及作用机制

基于网络药理学与分子对接探讨硒化物对肺炎的影响及作用机制

Discussion on the effect and mechanism of selenide on pneumonia based on network pharmacology and molecular docking

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利用网络药理学及分子对接技术分析硒化物对肺炎的作用靶点及机制.运用Pub-chem、Swiss Target Prediction等数据库筛选常见硒化物及其靶点,再通过GeneCards、TTD数据库获取肺炎相关靶点,两者交集获得共同靶点;利用String数据库获得蛋白质相互作用网络图,得到各靶点相互作用关系并获得关键靶点;通过Metascape数据库对关键靶点进行GO和KEGG通路富集分析,并运用Cytoscape作互作网络图;最后运用AutoDock Vina进行分子对接验证.结果显示:筛选出常见硒化物所得常见硒化物32个,硒化物与肺炎共同靶点79个;经拓扑学分析以及GO与KEGG通路富集分析,最终筛选得到2-甲氧基-2-苯基丙基(苯基)硒、(4-乙酰氨基苯基)二羟基硒和硒-丙基硒代半胱氨酸(PSC)三个关键硒化物和STAT3、SRC、PTGS2、MAPK3四个核心靶点,并揭示其通过抑制STAT3、PI3K/Akt、MAPK等信号通路来作用于肺炎.分子对接结果显示结合效果良好,说明硒化物具有一定治疗肺炎的作用,为进一步探究硒化物治疗肺炎的作用机制奠定了理论基础.
The target and mechanism of selenide on pneumonia were analyzed by network pharmacology and molecu-lar docking technology.Pubchem,Swiss Target Prediction and other databases were used to screen common selenides and their targets,and then the pneumonia-related targets were obtained through GeneCards and TTD databases,and the common targets were obtained by the intersection of them.Protein interaction network diagram is obtained by u-sing String database,and the interaction relationship between targets and key targets are obtained;GO and KEGG pathways of key targets were enriched by Metascape database,and Cytoscape was used as the interaction network di-agram.Finally,the molecular docking was verified by AutoDock Vina.32 common selenides were screened out,and 79 common targets of selenides and pneumonia were found.Three key selenides(2-Methoxy-2-phenylpropyl)(phe-nyl)selenium,(4-acetyminophenyl)dihydroxy selenium and Se-Propylselenocysteine(PSC)and four core targets(STAT3,SRC,PTGS2 and MAPK3)were finally screened out through topological analysis and enrichment analysis of GO and KEGG pathways,and it was revealed that they could inhibit STAT3,PI3 K/MAPK3.The results of molec-ular docking show that the binding effect is good.Selenium has certain therapeutic effect on pneumonia,which lays a theoretical foundation for further exploring the mechanism of selenium in treating pneumonia.

network pharmacologyselenidespneumoniatargetenrichment analysismechanism of action

游如梦、徐杰、闵金瑛、张阳、魏凯、张绍鹏

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武汉轻工大学国家富硒农产品加工技术研发专业中心,湖北省绿色富硒农产品精深加工工程技术研究中心,武汉 430023

武汉轻工大学硒科学与工程现代产业学院,武汉 430040

恩施州硒资源保护与开发中心,恩施 445000

网络药理学 硒化物 肺炎 靶点 富集分析 作用机制

武汉轻工大学"大球盖菇的富硒栽培技术"研究项目

whpu-2021-kj-638

2024

武汉轻工大学学报
武汉工业学院

武汉轻工大学学报

影响因子:0.356
ISSN:1009-4881
年,卷(期):2024.43(5)