Rapid Structure-Based Screening Informs Potential Agents for Coronavirus Disease (COVID-19) Outbreak,Chinese Physics Letters

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Rapid Structure-Based Screening Informs Potential Agents for Coronavirus Disease (COVID-19) Outbreak
Chinese Physics Letters ( IF 3.5 ) Pub Date : 2020-05-01 , DOI: 10.1088/0256-307x/37/5/058701
Zhi-Wei Yang _{1,

2} , Yi-Zhen Zhao ₁ , Yong-Jian Zang ₁ , He Wang ₁ , Xun Zhu ₁ , Ling-Jie Meng ₁ , Xiao-Hui Yuan ₃ , Lei Zhang ₁ , Sheng-Li Zhang ₁

Affiliation

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 patterns, 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.

更新日期：2020-05-01

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