| CROSS-DISCIPLINARY PHYSICS AND RELATED AREAS OF SCIENCE AND TECHNOLOGY |
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Rapid Structure-Based Screening Informs Potential Agents for Coronavirus Disease (COVID-19) Outbreak |
| Zhi-Wei Yang1,2†, Yi-Zhen Zhao1†, Yong-Jian Zang1, He Wang1, Xun Zhu1, Ling-Jie Meng1, Xiao-Hui Yuan3, Lei Zhang1**, Sheng-Li Zhang1** |
1MOE Key Laboratory for Nonequilibrium Synthesis and Modulation of Condensed Matter, School of Science, Xi'an Jiaotong University, Xi'an 710049
2School of Life Science and Technology, Xi'an Jiaotong University, Xi'an 710049
3Institute of Biomedicine, Jinan University, Guangzhou 510632
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| Cite this article: |
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Zhi-Wei Yang, Yi-Zhen Zhao, Yong-Jian Zang et al 2020 Chin. Phys. Lett. 37 058701 |
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Abstract 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 ($\beta$-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 3CLpro 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.
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Received: 21 February 2020
Published: 25 April 2020
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Fund: Supported by the National Natural Science Foundation of China (Grant Nos. 11774279 and 11774280), the Fundamental Research Funds for the Central Universities of China (Grant Nos. xjj2017029 and xzy032020038), and the Natural Science Basic Research Plan in Shaanxi Province of China (Grant No. 2019JQ-603).
?These authors contributed equally to this work. |
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