基于网络药理学和分子对接探寻升降散抗新型冠状病毒潜在作用机制研究  

Exploring potential effect of Shengjiang San on SARS-CoV-2 based on network pharmacology and molecular docking

作　　者：杨小林 袁永亮 张杰[3] 王如锋[1] 倪力强[1] YANG Xiao-lin;YUAN Yong-liang;ZHANG Jie;WANG Ru-feng;NI Li-qiang(Shanghai University of Traditional Chinese Medicine,Shanghai 201203,China;The First Affiliated Hospital of Zhengzhou University,Zhengzhou 450052,China;The First Affiliated Hospital of China Medical University,Shenyang 110001,China)

机构地区：[1]上海中医药大学,上海201203 [2]郑州大学第一附属医院,河南郑州450052 [3]中国医科大学第一附属医院,辽宁沈阳110001

出　　处：《中草药》2020年第7期1795-1803,共9页Chinese Traditional and Herbal Drugs

基　　金：国家中医药管理局基本中医药循证能力建设项目[国中医药科技(2019)130号];辽宁中医药管理局中医药临床学(专)科能力建设项目[辽中医药函字(2018)27号]。

摘　　要：目的探究升降散抑制新型冠状病毒(SARS-CoV-2)的潜在作用。方法采用ETCM、中药系统药理学分析平台(TCMSP)、BATMAN-TCM和CMAUP数据库获得到升降散复方的靶蛋白基因;采用GeneCards数据库获取抗病毒相关靶基因;采用交集法进而获得升降散复方与抗病毒作用相关的靶基因;运用Cytoscape 3.7.2构建“复方-中药-靶点”网络;运用R语言进行KEGG通路富集分析和GO功能富集分析,预测升降散抗病毒的潜在作用。采用TCMSP、中国知网和PubChem数据库检索升降散中的化学成分,将各化学成分与3CL水解酶和血管紧张素转化酶Ⅱ(ACE2)进行分子对接。结果升降散复方可能通过663个基因发挥抗病毒作用。KEGG富集筛选得到10条与抗病毒最相关的通路(P<0.01),涉及甲型流感等通路。升降散中与SARS-CoV-23CL水解酶和ACE2进行分子对接的结合能数值小于?29.3 kJ/mol的化合物分别有133个和145个。结论升降散可能通过多通路发挥抗病毒作用,对SARS-CoV-2具有潜在的抑制作用。Objective To explore the potential effect of Shengjiang San for inhibiting SARS-CoV-2.Methods The target genes of Beauveria bassiana,Cryptotympana pustulata,Curcuma longa,Rheum officinale in Shengjiang San were screened out through the database analysis of Encyclopedia of Traditional Chinese Medicine(ETCM),and traditional Chinese medicine system pharmacology platform(TCMSP),Bioinformatics Analysis Tool for Molecular Mechanism of Traditional Chinese Medicine(BATMAN-TCM)and Collective Molecular Activities of Useful Plants(CMAUP).GeneCards database was used to obtain target genes of antivirus.The intersection method was used to obtain the target genes related to the antiviral effect of Shengjiang San.Cytoscape 3.7.2 software was applied for the construction of prescription-CMM-targets(genes)networks.Kyoto Encyclopedia of Genes and Genomes(KEGG)pathway enrichment analysis and gene ontology(GO)functional enrichment analysis were performed by R language to predict the potential mechanism of Shengjiang San against the virus.TCMSP,CNKI and PubChem databases were used to retrieve the chemical components of B.bassiana,C.pustulata,C.longa and R.officinale in Shengjiang San.AutoDock Vina 1.1.2 was used for molecular docking to study the interactions of each chemical component with SARS-CoV-23CL hydrolase or angiotensin converting enzymeⅡ(ACE2).Results Shengjiang San could play an antiviral role through the corresponding 663 target genes.Top ten pathways were related to antivirus(P<0.01)in the KEGG pathway enrichment screening,including influenza A,etc.The affinity values of a total of 133 compounds in Shengjiang San were<?29.3 kJ/mol for molecular docking with SARS-CoV-23CL hydrolase.The affinity values of 145 compounds for molecular docking with ACE2 were<?29.3 kJ/mol.Conclusion Shengjiang San could regulate multiple signaling pathways to inhibit virus,and have a potential inhibiting effect on SARS-Cov-2.

关 键 词：升降散 新型冠状病毒 冠状病毒 SARS-CoV-23CL水解酶 血管紧张素转化酶Ⅱ 

分 类 号：R285.5[医药卫生—中药学]