摘要
目的:采用网络药理学和分子对接探索血必净治疗新型冠状病毒(SARS-CoV-2)感染所致的急性呼吸窘迫综合征(ARDS)的分子机制。方法:从数据库中筛选ARDS差异基因及血必净的有效活性成分和靶点,然后对二者的共同靶点进行基因本体(GO)富集分析及基因组百科全书(KEGG)通路分析,应用STRING平台构建蛋白互作(PPI)网络模型,利用Cytoscape软件构建中药-活性化学成分-靶点-疾病网络图、靶点-富集通路网络图以筛选出核心化合物、靶点以及通路,最后对核心靶点和化合物通过分子对接进行初步验证。结果:得到ARDS差异表达基因349个,在血必净中共有125个主要活性成分和1447个预测靶点,筛选出7个核心化合物,6个药物-疾病共同靶点,16条富集信号通路。分子对接结果显示血必净中的核心化合物与ACE2、SARS-CoV-23CL水解酶、AKT1、MAPK14具有较好的结合活性。结论:血必净可能通过调控AKT1、MAPK14、ACE2、VEGF信号通路、色氨酸代谢、C型凝集素信号通路等多靶点、多途径发挥对SARS-CoV-2导致的ARDS的治疗作用。
Objective:To explore the molecular mechanism of Xuebijing in the treatment of acute respiratory distress syndrome(ARDS)caused by the SARS-Co V-2 based on network pharmacology and molecular docking.Methods:ARDS differential genes and the effective active ingredients and targets of Xuebijing were screened from special databases.Genome encyclopedia(KEGG)analysis and gene ontology(GO)enrichment analysis were performed on common targets of Xuebijing and ARDS.A protein interaction(PPI)network model was constructed by the STRING platform.The Chinese medicine-component-Target-disease network diagram and target-enrichment pathway network diagram were constructed by Cytoscape software to screen out the key compounds,targets and pathway.The molecular docking of key targets and compounds were verified.Results:349 differentially expressed genes in ARDS,125 main active ingredients and 1447 predicted targets in Xuebijing were obtained.7 core compounds,6 drug-disease common targets and 16 enriched signal pathways were screened out.The molecular docking results showed that the core compounds in Xuebijing had good binding activity with ACE2,SARS-Co V-23 CL hydrolase,AKT1,and MAPK14.Conclusion:Xuebijing may play a therapeutic role in the treatment of ARDS caused by SARS-Co V-2 by regulating multiple targets and multiple pathways such as AKT1,MAPK14,ACE2,the VEGF signaling pathway,tryptophan metabolism,and C-type lectin signaling pathway.
作者
秦凤凤
李时超
孙亚宁
刘英
彭顺林
Qin Fengfeng;Li Shichao;Sun Yaning;Liu Ying;Peng Shunlin(Hospital of Chengdu University of Traditional Chinese Medicine,Chengdu 610075;Putuo Hospital,Shanghai University of Traditional Chinese Medicine,Shanghai 200062;Affiliated Hospital of Traditional Chinese Medicine,Southwestern Medical University,Luzhou 646000)
出处
《中药药理与临床》
CAS
CSCD
北大核心
2020年第3期21-28,共8页
Pharmacology and Clinics of Chinese Materia Medica
基金
国家自然科学基金项目(编号:81574034)。
关键词
血必净
新型冠状病毒
急性呼吸窘迫综合征
网络药理学
分子对接
Xuebijing
SARS-Co V-2
ARDS
acute respiratory distress syndrome(ARDS)
network pharmacology
molecule docking
