摘要
目的针对射麻口服液抗病毒机制不明的问题,采用网络药理学和分子对接技术,分析其主要有效成分和作用靶点并构建相应通路,探讨射麻口服液治疗新型冠状病毒的作用机制。方法利用TCMSP数据库及文献检索收集射麻口服液中每味药的活性成分及其作用靶点,运用GeneCards数据库收集新型冠状病毒肺炎的相关靶标,通过韦恩图获取射麻口服液抗新型冠状病毒的潜在靶点,应用STRING数据库与Cytoscape3.7.1软件构建潜在靶点的蛋白互作网络图,采用Cytoscape3.7.1软件构建中药饮片-化学成分-潜在靶点网络图,利用DAVID数据库对潜在靶点进行GO富集分析,同时,在中药饮片-化学成分-潜在靶点网络图中筛选自由度较大的化学成分及单味药材质控成分作为主要活性成分,将主要活性成分与新型冠状病毒侵袭人体有关的靶点——血管紧张素转化酶II、新型冠状病毒(SARS-CoV-2)3CL水解酶进行分子对接。结果中药饮片-化学成分-潜在靶点网络图共包括潜在活性成分86个,潜在靶点53个。GO富集分析得到具有统计学意义(P<0.05)的生物过程条目有细胞凋亡信号通路、炎症反应、对活性氧的反应、对细胞因子的反应等,分子功能条目有转录激活子活性、RNA聚合酶II转录调控区序列特异性结合、氧化还原酶活性、细胞因子活性等,细胞组成条目有细胞外空间、内质网、高尔基体等。分子对接显示主要活性成分如汉黄芩素、黄芩素、麻黄碱、伪麻黄碱、野鸢尾黄素、芥子碱、苦杏仁苷、黄芩苷均与血管紧张素转化酶II、新型冠状病毒(SARS-CoV-2)3CL水解酶有较好的亲和力。结论射麻口服液可通过多成分、多靶点、多通路作用于新型冠状病毒肺炎并发挥疗效。
Objective In view of the unclear antiviral mechanism of Shema Oral Solution(射麻口服液),network pharmacology and molecular docking technology were used to analyze its main active ingredients and targets and construct corresponding pathways to explore the mechanism of Shema Oral Solution in treating corona virus disease 2019(COVID-19).Methods The active components and target proteins of medicinal materials in Shema Oral Solution were obtained by means of TCMSP and literature search.The targets of COVID-19 were obtained by Genecards databases.Shema Oral Solution for COVID-19 targets were obtained by Venn diagram.The PPI protein interaction network was constructed through Cytoscape3.7.1.The medicinal materials-compounds-targets network was constructed through Cytoscape3.7.1 and main constituents were selected.The GO enrichment analysis of the potential targets of COVID-19 treated by Shema Oral Solution was performed by DAVID databases.In the end,the molecular docking was used to analysis the main constituents,single medicine quality control ingredients and angiotensin converting enzyme 2(ACE2),SARS-CoV-23 CL main protease(Mpro).Results Chinese herbal slices-compounds-targets network contained 86 potential compounds,53 potential targets.The GO enrichment analysis revealed statistically significant(P<0.05)biological process items such as apoptosis signal pathway,inflammatory response,response to reactive oxygen species,response to cytokines,etc.The molecular function items had transcriptional activator activity,transcription factor activity,RNA polymerase II core promoter proximal region sequence-specific binding oxidoreductase activity,cytokine activity,etc.Cellular components items included extracellular space,endoplasmic reticulum,Golgi apparatus,etc.The molecular docking results showed that main active constituents such as wogonin,baicalein,ephedrine,pseudoephedrine,irigenin,sinapine,amygdalin,baicalin had good affinity with the ACE2 and Mpro.Conclusion Shema Oral Solution could treat COVID-19 well by multiple components,multiple targets and multiple signal pathways.
作者
洪婷婷
曹燕凤
杨琳洁
杨艳玲
白洁
杜守颖
HONG Tingting;CAO Yanfeng;YANG Linjie;YANG Yanling;BAI Jie;DU Shouying(Beijing University of Chinese Medicine,Beijing 102488,China)
出处
《辽宁中医药大学学报》
CAS
2021年第7期170-176,共7页
Journal of Liaoning University of Traditional Chinese Medicine
基金
中央高校基本科研业务费专项资金资助项目(2020-JYB-ZDGG-031)
关键词
射麻口服液
新型冠状病毒肺炎
网络药理学
分子对接
Shema Oral Solution(射麻口服液)
corona virus disease 2019
network pharmacology
molecular docking
作者简介
洪婷婷(1995-),女,安徽芜湖人,硕士研究生,研究方向:中药新剂型新技术研究;通讯作者:杜守颖(1960-),女,山西大同人,教授,博士研究生导师,博士,研究方向:中药新剂型新技术研究。
