期刊
FUTURE MEDICINAL CHEMISTRY
卷 12, 期 20, 页码 1815-1828出版社
Newlands Press Ltd
DOI: 10.4155/fmc-2020-0165
关键词
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资金
- CNPq [436791/2018-8, 310232/2017-1]
- FAPESP [2017/25543-8]
- University of Sao Paulo
Aim:The identification of drugs for the coronavirus disease-19 pandemic remains urgent. In this manner, drug repurposing is a suitable strategy, saving resources and time normally spent during regular drug discovery frameworks. Essential for viral replication, the main protease has been explored as a promising target for the drug discovery process.Materials & methods:Our virtual screening pipeline relies on the known 3D properties of noncovalent ligands and features of crystalized complexes, applying consensus analyses in each step.Results:Two oral (bedaquiline and glibenclamide) and one buccal drug (miconazole) presented 3D similarity to known ligands, reasonable predicted binding modes and micromolar predicted binding affinity values.Conclusion:We identified three approved drugs as promising inhibitors of the main viral protease and suggested design insights for future studies for development of novel selective inhibitors.
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