,Rapid Structure-Based Screening Informs Potential Agents for Coronavirus Disease (COVID-19) Outbrea

• 作 者: Zhi-Wei Yang Yi-Zhen Zhao Yong-Jian Zang He Wang Xun Zhu Ling-Jie Meng Xiao-Hui Yuan Lei Zhang Sheng-Li Zhang
• 机 构: MOE Key Laboratory for Nonequilibrium Synthesis and Modulation of Condensed Matter, School of Scienc
• 出 处: 中国物理快报（英文版）
• 发表日期: 2020年5期

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 enzyme Ⅱ (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 pattes,NHC (β-d-N4-hydroxycytidine) and Triazavirin are also in prospects for clinical use.Main protease (3CLpro) is likely to be a feasible target of drug design.The screening results to target 3CL-pro 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.