Title : Repurposing of FDA-approved drugs as potential inhibitors of the SARS-CoV-2 main protease: Molecular insights into improved therapeutic discovery.

Pub. Date : 2022 Mar

PMID : 34986429






2 Functional Relationships(s)
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1 Molecular dynamics (MD) simulations confirmed the stability of their Mpro complexes, with the MMPBSA binding free energy (DeltaGbind) ranging between -124 kJ/mol (glecaprevir) and -28.2 kJ/mol (velpatasvir). glecaprevir NEWENTRY Severe acute respiratory syndrome-related coronavirus
2 Glecaprevir and nelfinavir (DeltaGbind = -95.4 kJ/mol) appear to be the most effective antiviral drugs against Mpro. glecaprevir NEWENTRY Severe acute respiratory syndrome-related coronavirus