Coagulation modifiers targeting SARS-CoV-2 main protease Mpro for COVID-19 treatment: an in silico approach
Copyright policy )Coagulation modifiers targeting SARS-CoV-2 main protease Mpro for COVID-19 treatment: an in silico approach
Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) infection depends on viral polyprotein processing, catalysed by the main proteinase (Mpro). The solution of the SARS-CoV-2 Mpro structure allowed the investigation of potential inhibitors. This work aims to provide first evidences of the applicability of commercially approved drugs to treat coronavirus disease-19 (COVID-19). We screened 4,334 compounds to found potential inhibitors of SARS-CoV-2 replication using an in silico approach. Our results evidenced the potential use of coagulation modifiers in COVID-19 treatment due to the structural similarity of SARS-CoV-2 Mpro and human coagulation factors thrombin and Factor Xa. Further in vitro and in vivo analysis are needed to corroborate these results.
- Oswaldo Cruz Foundation Brazil
ligand binding, Short Communication, in silico approach, Infectious and parasitic diseases, RC109-216, Viral Nonstructural Proteins, Microbiology, Betacoronavirus, Structure-Activity Relationship, Humans, Computer Simulation, Protease Inhibitors, structure, Coronavirus 3C Proteases, SARS-CoV-2, COVID-19, mpro, QR1-502, COVID-19 Drug Treatment, sars-cov-2, Cysteine Endopeptidases, covid-19, Coronavirus Infections, Mpro
ligand binding, Short Communication, in silico approach, Infectious and parasitic diseases, RC109-216, Viral Nonstructural Proteins, Microbiology, Betacoronavirus, Structure-Activity Relationship, Humans, Computer Simulation, Protease Inhibitors, structure, Coronavirus 3C Proteases, SARS-CoV-2, COVID-19, mpro, QR1-502, COVID-19 Drug Treatment, sars-cov-2, Cysteine Endopeptidases, covid-19, Coronavirus Infections, Mpro
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