摘要
目的:采用网络药理学和分子对接探讨三棱-莪术治疗(CAG)的作用机制。方法:利用TCMSP数据库收集三棱-莪术的活性成分和蛋白靶点,利用Uniprot数据库进行基因名转化,综合GeneCards、OMIM、PharmGKB和DrugBank数据库收集、筛选出CAG的相关靶点,与三棱-莪术作用靶点取交集,获取三棱-莪术与CAG的共同靶点;利用String数据库获取共同靶点的蛋白互作关系并且用Cytoscape软件进行可视化分析,随后利用Cytoscape软件绘制活性成分-共同靶点网络;最后利用R软件对共同靶点进行GO、KEGG富集分析和AutodockTool、Vina软件将核心活性成分和核心靶点进行分子对接。结果:获得三棱-莪术活性成分5个,蛋白靶点66个,疾病靶点377个,药物-疾病共同靶点9个,根据PPI与活性成分-共同靶点网络分析得到CASP3、PPARG、PTGS2、JUN、NOS2是核心靶点,且β-谷甾醇、芒柄花黄素是核心活性成分;GO和KEGG富集分析发现三棱-莪术可能通过对细菌源分子的反应、细胞对外界刺激的反应、死亡受体结合等发挥作用,其作用机制可能涉及IL-17信号通路、TNF信号通路、P53信号通路、HIF-1信号通路等,分子对接显示三棱-莪术主要活性成分与核心靶点有很好的结合能力。结论:该实验得出三棱-莪术可能是通过抗炎、调控细胞凋亡、抑制血管形成来达到治疗CAG的效果。
Objective:To explore the mechanism of Sparganii Rhizoma-Curcumae Rhizoma in the treatment of chronic atrophic gastritis(CAG)by network pharmacology and molecular docking.Methods:First TCMSP database was used to collect the active components and protein targets of Sparganii Rhizoma-Curcumae Rhizoma.UniProt database was used for gene name transformation.GeneCards,OMIM,Pharm GKB and Drugbank databases were used to collect and screen CAG related targets,The common target of Sparganii Rhizoma-Curcumae Rhizoma and CAG was obtained by intersection with the target of Sparganii Rhizoma-Curcumae Rhizoma;Second The protein interaction relationship of common target was obtained by string database and visualized by Cytoscape software,and then the active component common target network was drawn by using Cytoscape software;Finally,R software was used for enrichment analysis of go and KEGG,and AutodockTool and Vina software were used for molecular docking of core active components and core targets.Results:Five active components,66 protein targets,377 disease targets and 9 drug disease common targets were obtained.According to PPI and active components common target network analysis,CASP3,PPARG,PTGS2,Jun and NOS2 were the core targets,andβ-sitosterol and formononetin were the core active components;Go and KEGG enrichment analysis showed that Sparganii Rhizoma-Curcumae Rhizoma may play a role in response to bacterial molecules,cell response to external stimuli,death receptor binding,heme binding,and its mechanism may involve IL-17 signaling pathway,TNF signaling pathway,p53 signaling pathway,HIF-1 signaling pathway,etc,Molecular docking showed that the core active components of Sparganium Curcumae had a good binding ability with the core target.Conclusion:The experimental results show that Rhizoma sparganii-Rhizoma Curcumae may be anti-inflammatory,regulating cell apoptosis and inhibiting angiogenesis in the treatment of CAG.
作者
涂文玲
林泽豪
连雄瀚
甘慧娟
Tu Wenling;Lin Zehao;Lian Xionghan;Gan Huijuan(TCM Syndrome Research Base,Fujian University of Traditional Chinese Medicine,Fuzhou 350122,China;Fujian Key Laboratory of TCM Health Status Identification,Fuzhou 350122,China)
出处
《亚太传统医药》
2021年第12期172-176,共5页
Asia-Pacific Traditional Medicine
基金
国家自然科学基金(81873237)
福建省自然科学基金(2018J01889)
关键词
慢性萎缩性胃炎
网络药理学
分子对接
三棱
莪术
分子机制
Chronic Atrophic Gastritis
Network Pharmacology
Molecular Docking
Sparganium Rhizoma
Curcumae Rhizoma
Molecular Mechanism
作者简介
涂文玲(1996-),女,福建中医药大学硕士研究生,研究方向为消化系统疾病的中医证。E-mail:2439282754@qq.com;通讯作者:甘慧娟(1973-),女,博士,福建中医药大学教授,博士生导师,研究方向为中医证的理论与临床。E-mail:hjganzz@126.com
