Coagulation modifiers targeting SARS-CoV-2 main protease Mpro for COVID-19 treatment: an in silico approach
Mem. Inst. Oswaldo Cruz; 115 (), 2020
Publication year: 2020
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.
Betacoronavirus, COVID-19/tratamiento farmacológico, Simulación por Computador, Proteasas 3C de Coronavirus, Infecciones por Coronavirus/tratamiento farmacológico, Cisteína Endopeptidasas, Inhibidores de Proteasas/química, SARS-CoV-2, Relación Estructura-Actividad, Proteínas no Estructurales Virales/antagonistas & inhibidores