摘要
目的探讨中药马鞭草治疗新型冠状病毒肺炎的作用机制。方法据文献和TCMSP数据库筛选马鞭草的活性成分和作用靶标,并与在DisGeNET数据库中获取的疾病靶标取交集作为治疗靶标,将治疗靶标导入STRING11.0平台进行蛋白互作分析,获取核心靶标网络,利用DAVID6.8平台进行GO、KEGG富集分析,借助Cytoscape3.7.0软件进行可视化和网络构建,选取与免疫、炎症相关的信号通路探讨作用机理,最后利用AutoDockTool、Vina软件对主要活性成分与ACE2、Mpro受体进行分子对接,佐证马鞭治疗新型冠状病毒肺炎可行性。结果筛选获得马鞭草有效活性成分14种,治疗靶标61个;蛋白互作分析(PPI)获得核心靶标为:前列腺素G/H合酶2、白介素10、白介素6、肿瘤坏死因子、白介素1β、转录因子AP-1、细胞肿瘤抗原p53、丝裂原活化蛋白激酶8、白介素8、CC族趋化因子2;GO富集,获得GO条目102条,其中生物过程74条,主要涉及:聚合酶II启动子转录的正调控、炎症反应、免疫反应、凋亡过程的负调控、以DNA为模板的转录正调控;细胞组成13条,主要涉及:细胞外空间、细胞质、胞浆、胞外区、线粒体;分子功能15条主要涉及:蛋白质结合、相同蛋白结合、酶结合、蛋白质异二聚活性、蛋白质均聚活性;KEGG富集分析获得14条信号通路,与免疫相关的通路主要涉及:NOD样受体信号通路、Toll样受体信号通路、T细胞受体信号通路、RIG-I样受体信号通路;分子对接发现马鞭草有效活性成分均能与ACE2、Mpro受体自由结合。结论马鞭草所含多种有效活性成分可通过多种生物学途径作用于免疫、炎症信号通路等对新型冠状病毒肺炎发挥治疗作用。
Objective To explore the mechanism of action of the traditional Chinese medicine verbena in the treatment of new coronavirus pneumonia.Methods According to the literature and TCMSP database,the active ingredients and targets of verbena were screened,and the intersection with disease targets obtained in the DisGeNET database was taken as the treatment target,and the treatment target was imported into the STRING11.0 platform for protein-protein interaction analysis.Core target network,use DAVID6.8 platform for GO and KEGG enrichment analysis,use Cytoscape 3.7.0 software for visualization and network construction,select signal pathways related to immune inflammation to explore the mechanism of action,and finally use AutoDock Tool and Vina software to analyze the main active ingredients Molecular docking with ACE2 and Mpro receptors proves the feasibility of using horse-whip to treat new coronavirus pneumonia.Results 14 active ingredients of verbena were screened and 61 therapeutic targets were obtained;the core targets obtained by protein-protein interaction analysis(PPI)were:prostaglandin G/H synthase 2,interleukin 10,interleukin 6,tumor necrosis factor,Interleukin 1β,transcription factor AP-1,cell tumor antigen p53,mitogen-activated protein kinase 8,interleukin 8,CC family chemokine 2;GO enrichment,obtained 102 GO entries,including 74 biological processes,mainly involved:Positive regulation of transcription of polymerase II promoter,negative regulation of inflammatory response,immune response,apoptosis process,positive regulation of transcription using DNA as template;cell composition 13 lines,mainly involving:extracellular space,cytoplasm,cytoplasm,Extracellular region,mitochondria;15 molecular functions mainly involve:protein binding,same protein binding,enzyme binding,protein heterodimerization activity,protein homopolymerization activity;KEGG enrichment analysis obtains 14 signal pathways,and the main immune-related pathways Involved:NOD-like receptor signaling pathway,Toll-like receptor signaling pathway,T c
作者
闵翼
张金荣
殷智
刘建香
周同鑫
刘义安
MIN Yi;ZHANG Jin-rong;YIN Zhi;LIU Jian-xiang;ZHOU Tong-xin;LIU Yi-an(Yixing Hospital of Traditional Chinese Medicine,Wuxi Jiangsu 214200,China;Fifth People's Hospital of Suzhou,Suzhou Jiangsu 215000,China)
出处
《时珍国医国药》
CAS
CSCD
北大核心
2022年第10期2532-2534,共3页
Lishizhen Medicine and Materia Medica Research
基金
江苏省中医药管理局新型冠状病毒肺炎中医药防治应急研究专项(JSZYJ202201)。
关键词
马鞭草
新型冠状病毒肺炎
网络药理学
分子对接
Verbena
New Coronavirus Pneumonia
Network pharmacology
Molecular docking
