Coronavirus Disease 2019(COVID-19),caused by the novel coronavirus,has spread rapidly across China.Consequently,there is an urgent need to sort and develop novel agents for the prevention and treatment of viral infect...Coronavirus Disease 2019(COVID-19),caused by the novel coronavirus,has spread rapidly across China.Consequently,there is an urgent need to sort and develop novel agents for the prevention and treatment of viral infections.A rapid structure-based virtual screening is used for the evaluation of current commercial drugs,with structures of human angiotensin converting enzymeⅡ(ACE2),and viral main protease,spike,envelope,membrane and nucleocapsid proteins.Our results reveal that the reported drugs Arbidol,Chloroquine and Remdesivir may hinder the entry and release of virions through the bindings with ACE2,spike and envelope proteins.Due to the similar binding patterns,NHC(β-d-N4-hydroxycytidine)and Triazavirin are also in prospects for clinical use.Main protease(3 CLpro)is likely to be a feasible target of drug design.The screening results to target 3 CLpro reveal that Mitoguazone,Metformin,Biguanide Hydrochloride,Gallic acid,Caffeic acid,Sulfaguanidine and Acetylcysteine seem be possible inhibitors and have potential application in the clinical therapy of COVID-19.展开更多
基金National Natural Science Foundation of China(Grant Nos.11774279 and 11774280)Fundamental Research Funds for the Central Universities of China(Grant Nos.xjj2017029 and xzy032020038)Natural Science Basic Research Plan in Shaanxi Province of China(Grant No.2019JQ-603)。
文摘Coronavirus Disease 2019(COVID-19),caused by the novel coronavirus,has spread rapidly across China.Consequently,there is an urgent need to sort and develop novel agents for the prevention and treatment of viral infections.A rapid structure-based virtual screening is used for the evaluation of current commercial drugs,with structures of human angiotensin converting enzymeⅡ(ACE2),and viral main protease,spike,envelope,membrane and nucleocapsid proteins.Our results reveal that the reported drugs Arbidol,Chloroquine and Remdesivir may hinder the entry and release of virions through the bindings with ACE2,spike and envelope proteins.Due to the similar binding patterns,NHC(β-d-N4-hydroxycytidine)and Triazavirin are also in prospects for clinical use.Main protease(3 CLpro)is likely to be a feasible target of drug design.The screening results to target 3 CLpro reveal that Mitoguazone,Metformin,Biguanide Hydrochloride,Gallic acid,Caffeic acid,Sulfaguanidine and Acetylcysteine seem be possible inhibitors and have potential application in the clinical therapy of COVID-19.
