摘要
目的基于网络药理学和分子对接研究喜炎平注射液治疗新型冠状病毒肺炎(COVID-19)的潜在分子机制,为阐释喜炎平注射液治疗COVID-19提供理论依据。方法通过中药系统药理学分析平台(TCMSP)、Swiss Target Prediction和SEA数据库查找并筛选喜炎平注射液化学活性成分靶点;通过Gene Cards数据库筛选COVID-19相关疾病靶点;利用Venny绘图网站获取疾病和药物交集靶点;通过Cytoscape构建药物-疾病-靶点网络;使用STRING数据库构建靶蛋白相互作用(PPI)网络并进行拓扑学分析;利用RStudio进行GO富集分析和KEGG通路分析。结果获得喜炎平注射液活性成分4个,共对应140个靶标,与COVID-19相关的靶标有438个,共同靶标基因有19个。GO富集分析得出704个生物过程,24个细胞组成,25个分子功能。KEGG通路分析得到136条通路,排名前20条通路中有4条通路与病毒、流感、炎症有关。分子对接结果显示,14-去氧-12-甲氧基穿心莲内酯与14-去氧穿心莲内酯均能与新型冠状病毒(SARS-CoV-2)3CL、血管紧张素转换酶2(ACE2)所选核心靶点高效结合。结论喜炎平注射液可通过多成分、多靶点发挥抗COVID-19的作用,对SARS-CoV-23CL,ACE2均具有潜在的抑制作用。
Objective To study the potential molecular mechanism of Xiyanping injection in the treatment of COVID-19 based on network pharmacology and molecular docking,and to provide theoretical basis for explaining the treatment of COVID-19 by Xiyanping injection.Methods The pharmacological analysis platform of Chinese medicine system(TCMSP),Swiss Target Prediction and SEA database were used to search and screen the targets of the chemical active components of Xiyanping injection.Novel coronavirus pneumonia related disease targets were screened by Gene Cards database;Venny mapping website was used to obtain the intersection of disease and drug targets;drug-disease-target network was constructed by Cytoscape;the target protein interaction(PPI)network was constructed using STRING online analysis platform and topological analysis was carried out.Go enrichment analysis and KEGG enrichment analysis were performed by RStudio.Results Four active components were screened by TCMSP,Swiss Target Prediction and SEA database,corresponding to 140 targets.There were 438 related targets and 19 common target genes associated with novel coronavirus pneumonia.A total of 704 biological processes,24 cell compositions,and 25 molecular functions were obtained by GO enrichment.A todal of 136 KEGG pathways were obtained from KEGG function enrichment,and 4 of the top 20 pathways were related to virus,influenza,and inflammation.Molecular docking results showed that both 14-deoxy-12-methoxyandrographolide and 14-deoxyandrographolide efficiently bound to the selected core targets of SARS-CoV-23Cl and ACE2.Conclusions Xiyanping injection may exert anti-novel coronaviru by multi-component and multi-target,and have the potential inhibitory effect on both SARS-CoV-23CL and ACE2.
作者
王乐
王京璐
李智英
田梦缘
WANG Le;WANG Jinglu;LI Zhiying;TIAN Mengyuan(School of Basic Medicine, Shaoyang University, Shaoyang 422000, China)
出处
《邵阳学院学报（自然科学版）》
2021年第5期39-48,共10页
Journal of Shaoyang University：Natural Science Edition
基金
湖南省教育厅科学研究项目(19C1676)。
作者简介
王乐,女,副教授,硕士,主要从事呼吸系统疾病研究,E-mail:syyzwangle@163.com。
