摘要
目的 通过网络药理学和分子对接技术探讨双氢青蒿素(DHA)治疗干燥综合征(SS)的潜在分子机制。方法 从PubChem、GeneCards、OMIM和TTD数据库中获取DHA和SS的交集靶点,通过STRING数据库和Cytoscape 3.8.2构建蛋白相互作用(PPI)网络分析,利用DAVID数据库进行GO功能富集与KEGG通路富集,最后使用AutoDock Vina对DHA和SS关键靶点进行分子对接。结果 共筛选出31个交集靶点和EGFR、ERBB2、 CASP1和MMP9等12个核心靶点。分子对接结果表明,DHA与EGFR、CASP1和MMP9之间有较好的结合活性。结合KEGG和GO分析显示细胞坏死性凋亡、内分泌抵抗等通路可能影响SS细胞异常凋亡和免疫炎症反应。结论 青蒿素衍生物DHA可能通过“多靶点-多通路”的方式调控细胞异常凋亡,减轻免疫炎症反应,发挥治疗SS的作用。
Objective To explore the potential molecular mechanism of dihydroartemisinin(DHA)for the treatment of Sjogren syndrome(SS)through network pharmacology and molecular docking techniques.Methods Intersecting targets of DHA and SS were obtained from PubChem,GeneCards,OMIM and TTD databases,protein-protein interaction(PPI)network analysis was constructed by STRING database and Cytoscape 3.8.2,GO functional enrichment and KEGG pathway enrichment were performed using DAVID database,AutoDock Vina was used to perform molecular docking of DHA and SS key targets.Results A total of 31 intersecting targets and 12 core targets including EGFR,ERBB2,CASP1 and MMP9 were screened,and the molecular docking results showed that DHA had good binding activity to EGFR,CASP1 and MMP9.Combined with KEGG and GO analysis,which is maybe to affect SS cell aberrant apoptosis and immune inflammatory response through necroptosis,endocrine resistance pathway.Conclusion DHA may play a role in the treatment of SS by regulating abnormal apoptosis and reducing the immune inflammatory response through a“multi-target-multi-pathway”approach.
作者
刘瑞林
李纪高
杜明瑞
周全
LIU Ruilin;LI Jigao;DU Mingrui;ZHOU Quan(Department of Rheumatology,the First Affiliated Hospital of Henan University of Chinese Medicine,Zhengzhou 450000,China)
出处
《河南医学研究》
CAS
2023年第22期4037-4043,共7页
Henan Medical Research
基金
2020河南省自然科学基金青年项目(202300410254)
河南省中医药传承与创新人才工程(仲景工程)中医药学科拔尖人才(CZ0237-15)。
关键词
干燥综合征
网络药理学
分子对接
双氢青蒿素
Sjogren syndrome
network pharmacology
molecular docking
dihydroartemisinin
