基于网络药理学和分子对接探究沙棘治疗肝损伤的免疫相关作用机制
Exploring the Mechanism of Sea Buckthorn in Immune Treatment of Liver Injury Based on Network Pharmacology and Molecular Docking
林嘉慧 1刘洪霞 2梁家俊 1李晓敏 1谢果 3刘文利4
作者信息
- 1. 广州中医药大学中药学院,广州 510006;完美(广东)日用品有限公司,中山 528400
- 2. 完美(广东)日用品有限公司,中山 528400
- 3. 广州中医药大学中药学院,广州 510006;完美(广东)日用品有限公司,中山 528400;电子科技大学中山学院,中山 528400
- 4. 电子科技大学中山学院,中山 528400
- 折叠
摘要
运用网络药理学和分子对接的分析方法,预测沙棘治疗肝损伤的有效化合物、作用靶点、信号通路和免疫相关作用机制.先用TCMSP和GeneCards等数据库对沙棘的有效活性成分作用靶点以及肝损伤相关疾病靶点进行筛选,找到两者交集靶点,再建立药材-化合物-靶点-疾病的网络图.然后利用R语言进行交集靶点的GO功能和KEGG信号通路富集分析,最后通过AutoDock Vina进行分子对接验证.结果表明:共筛选出沙棘22个活性成分,药物与疾病共同靶点有95个,沙棘治疗肝损伤的免疫相关作用机制可能是由槲皮素、山柰酚、异鼠李素等多个成分作用于IL-1β、PTGS2、和NFκBIA等关键靶点,对接结果显示核心成分与免疫相关靶点结合活性较强.沙棘可通过多成分、多靶点、多通路的共同作用,在免疫方面降低机体炎症水平和改善氧化应激状态从而缓解肝损伤.
Abstract
Network pharmacology and molecular docking analysis were applied to predict the effective compounds,targets of action,signaling pathways and immune-related mechanisms of action of sea buckthorn for the treatment of liver injury.We first screened the active ingredient targets of sea buckthorn and liver injury-related disease targets by TCMSP,GeneCards,and other databases,to find the intersection targets,and then established the drugs-compounds-targets-diseases network diagram.Then the GO function and KEGG signaling pathway enrichment analysis of the intersecting targets were performed by R studio,and finally the molecular docking was verified by AutoDock Vina.A total of 22 active ingredients of sea buckthorn were screened,and there were 95 drug-disease common targets.The immune-related mechanism of action of sea buckthorn in the treatment of liver injury may be due to the action of several ingredients such as quercetin,kaempferol,and isorhamnetin on key targets such as IL-1β,PTGS2 and NFκBIA,and the docking results showed that the core ingredients have strong binding activity to immune-related targets.sea buckthorn may reduce the level of inflammation and improve oxidative stress in the body through the combined action of multi-component,multi-target and multi-pathway,thus alleviating liver injury in the immune aspect.
关键词
沙棘/肝损伤/免疫调节/网络药理学/分子对接Key words
sea buckthorn/liver injury/immunomodulation/network pharmacology/molecular docking引用本文复制引用
出版年
2024
NETL
NSTL
万方数据