Rapid Structure-Based Screening Informs Potential Agents for Coronavirus Disease (COVID-19) Outbreak*
| Autor: | Lei Zhang, Yong Jian Zang, Xun Zhu, Xiao Hui Yuan, Sheng Li Zhang, He Wang, Yi Zhen Zhao, Ling Jie Meng, Zhiwei Yang |
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| Rok vydání: | 2020 |
| Předmět: |
Drug
Virtual screening Protease Biguanide medicine.drug_class business.industry media_common.quotation_subject medicine.medical_treatment General Physics and Astronomy 02 engineering and technology 021001 nanoscience & nanotechnology medicine.disease_cause 01 natural sciences Virology Metformin Mitoguazone Chloroquine 0103 physical sciences medicine 010306 general physics 0210 nano-technology business medicine.drug media_common Coronavirus |
| Zdroj: | Chinese Physics Letters |
| ISSN: | 1741-3540 0256-307X |
| DOI: | 10.1088/0256-307x/37/5/058701 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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