摘要
目的《新型冠状病毒感染的肺炎诊疗方案》第七版中针对新冠肺炎重型疫毒闭肺证推荐使用化湿败毒方。该研究通过网络药理学的方法,筛选化湿败毒方的所含化学成分,构建成分-疾病靶点网络,对其进行抗新型冠状病毒肺炎分子机制的初步研究。方法通过TCMSP和Drugbank数据库,筛选化湿败毒方所含化学成分,并获取其作用靶点;在Genecard数据库检索COVID-19相关的疾病靶点;通过R程序获得药物和疾病的共同靶点并导入Sring数据库得到蛋白互作关系,同时通过Cytoscape 3.7.2构建蛋白互作关系和成分-疾病靶点的网络信息。基于生物信息学开源软件Bioconductor和R程序对化湿败毒方作用的GO和KEGG进行富集分析。以该研究中药物网络中结合位点数目高的化合物黄芩素为代表,通过autoDock软件与SARS-COV-23CL水解酶和ACE2进行分子对接。结果化湿败毒方的106个成分调控328个对应的作用靶点和23个疾病潜在靶点。GO功能富集分析得到GO条目1288个,其中生物过程(BP)1233个,细胞组成(CC)16个,分子功能(MF)39个。KEGG通路富集筛选得到137条信号通路。结论该研究基于网络药理学方法预测化湿败毒方治疗COVID-19的可能的成分为汉黄芩素、黄芩素、葛花苷元、甘草查尔酮A、芒柄花黄素。通过调节MAPK、PTGS、IL6、FOS、CALM1、CASP3、RELA、RB1、BAX等靶点,调控甲型流感、百日咳、肺结核、TNF、IL17、AGE-RAGE、C-type lectin recepto等信号通路,发挥其抑制炎症、调节细胞周期,减轻病毒引起的肺损伤作用。该研究阐明化湿败毒方所含成分与新型冠状病毒肺炎的关系,为临床药物治疗提供了科学依据。
Objective Huashi Baidu Decoction(化湿败毒方)were recommened to treat corona virus disease 2019(COVID-19)in Corona Virus Disease 2019 Diagnosis and Treatment Plan(7th edition).The effective ingredients of it were screened to construct the effective compounds-disease target network by the method of network pharmacology to predict the molecular mechanism of Huashi Baidu Decoction on COVID-19.Methods The effective-compounds of Huashi Baidu Decoction,disease targets of COVID-19 and networks were obtained via TCMSP,Genecard and String database in terms of OB≥30%,DL≥0.18 and Caco-2≥0.4.The network information of the“effective component and target”were established via Cytoscape 3.7.2 version.The gene ontology biology process(GO)and Kyoto Encyclopedia of Genes and Genomes(KEGG)pathway analysis were performed via Bioconductor and R-project.Take the the most binding site compounds baicalein as an example,molecular docking was carried out with SARSCoV-23CL hydrolase and angiotensin-converting enzyme II(ACE2)via autoDock.Results 106 active compounds of Huashi Baidu Decoction could regulate 328 drug-targets and 23 potential disease targets.GO function enrichment analysis revealed 1288 GO items,including 1233 biological process(BP)items,16 cell composition(CC)items,and 39 molecular function(MF)items.KEGG pathway enrichment screened 137 signaling pathways.Conclusion The main compounds of Huashi Baidu Decoction in the treatment of COVID-19 are baicalein,wogonin,licochalcone a,irisolidone,formononetin,through regulating MAPK,PTGS,IL6,FOS,CALM1,CASP3,RELA,RB1,BAX and other targets as well as regulating influenza A,whooping cough,tuberculosis,TNF,IL17,AGE-RAGE,C-type lectin receptor and other signal pathways.Therefore,the compounds of Huashi Baidu Decoction can achieve the role of in anti-inflammatory,regulate cell circle and reducing lung injury.This research clarified the active ingredients of compounds of Huashi Baidu Decoction and COVID-19,and provided scientific basis for clinical pharmacology.
作者
刘畅
孙磊
聂晶
丁艳娇
吴记勇
LIU Chang;SUN Lei;NIE Jing;DING Yanjiao;WU Jiyong(Shandong Second Provincial General Hospital,Jinan 250022,Shandong,China)
出处
《辽宁中医药大学学报》
CAS
2021年第11期56-63,共8页
Journal of Liaoning University of Traditional Chinese Medicine
基金
国家自然科学基金青年科学基金(81903490)
关键词
网络药理学
化湿败毒方
新型冠状病毒肺炎
靶点
信号通路
network pharmacology
Huashi Baidu Decoction(化湿败毒方)
corona virus disease 2019
target
signaling pathway
作者简介
刘畅(1991-),男,山东济南人,药师,硕士,研究方向:中药药效物质基础;通讯作者:吴记勇(1982-),男,山东烟台人,副主任药师,硕士,研究方向:临床药学与药物治疗学研究。
