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septiembre 13, 2020

Targeting the SARS-CoV-2 main protease using FDA-approved Isavuconazonium, a P2-P3 α-ketoamide derivative and Pentagastrin: An in-silico drug discovery approach

The SARS-CoV-2 main protease (M^(pro)) is an attractive target towards discovery of drugs to treat COVID-19 because of its key role in virus replication. The atomic structure of M^(pro) in complex with an α-ketoamide inhibitor (Lig13b) is available (PDB ID:6Y2G). Using 6Y2G and the prior knowledge that protease inhibitors could eradicate COVID-19, we designed a computational study aimed at identifying FDA-approved drugs that could interact with M^(pro). We searched the DrugBank and PubChem for…