数字中医药（英文）2021，Vol.4Issue(3)：191-201,11.DOI:10.1016/j.dcmed.2021.09.004
基于网络药理学和分子对接探讨三拗汤治疗慢性咳嗽的活性成分和作用机制
Investigation of the active components and mechanism of Sanao Decoction in treating chronic cough by network pharmacology and molecular docking
摘要
Abstract
Objective To investigate the active components and mechanism of Sanao Decoction (三拗汤, SAD) in treating chronic cough based on network pharmacology and molecular docking.Methods Active components and their targets were obtained from the Traditional Chinese Medicine Systems and Pharmaco-logy Database and Analysis Platform (TCMSP), Bioinformatics Analysis Tool for Molecular mechANism of Traditional Chinese Medicine (BATMAN-TCM) database, and the literature. The component-target regulatory network and protein-protein inter-action (PPI) network were constructed by Cytoscape 3.7.2, and a bioinformatics analysis was performed to identify the significant pathways and their relevant targets. Molecular docking of the core active components and relevant targets was performed. Results A total of 98 active components of SAD and the corres-ponding 113 drug targets were identified. The component-target regulatory network and PPI network were successfully estab-lished. Results of the bioinformatics analysis indicated that 2281 Gene Ontology (GO) terms were enriched in chronic cough, in-cluding 2062 terms were in biological processes, 77 in cellular components, and 142 in molecular functions, and top 20 signific-ant pathways in Kyoto Encyclopedia of Genes and Genomes (KEGG) analysis. Molecular docking study demonstrated that quercetin, luteolin, kaempferol, and naringenin were in good agreement with the corresponding targets. Conclusion The active compounds of SAD, such as quercetin, lu-teolin, kaempferol, and naringenin, may act on AKT1, MAPK1, RELA, EGFR, and Bcl-2 and regulate the PI3K-Akt signaling path-way, AGE-RAGE signaling pathway, and fluid shear stress and atherosclerosis pathway to exert the effects of anti-inflammatory,anti-airway remodeling, anti-oxidant stress effects, and repair air-way damage, thus treating chronic cough.关键词
三拗汤/慢性咳嗽/网络药理学/分子对接/抗气道重塑/抗氧化应激/修复气道损伤Key words
Sanao Decoction (三拗汤, SAD)/Chronic cough/Network pharmacology/Molecular docking/Anti-airway remodeling/Anti-oxidant stress/Repair airway damage引用本文复制引用
盛梦柯,刘星,廖玉瑶,李智勋,吕丽静,杨佳琪,史新元..基于网络药理学和分子对接探讨三拗汤治疗慢性咳嗽的活性成分和作用机制[J].数字中医药（英文）,2021,4(3):191-201,11.基金项目
We thank for the funding support from the National Natural Science Foundation of China(No.82174093). （No.82174093）
