A higher flexibility at the SARS-CoV-2 main protease active site compared to SARS-CoV and its potentialities for new inhibitor virtual screening targeting multi-conformers
Rafael E. O. Rocha, Elton José Ferreira Chaves, Pedro Fischer, Leon S. C. Costa, Igor Barden Grillo, Luíz Eduardo Gomes da Cruz, Fabiana Costa Guedes, Carlos Henrique da Silveira, Marcus Tullius Scotti, Alex Camargo, Karina Machado, Adriano Velasque Werhli, Rafaela Salgado Ferreira, Gerd B. Rocha, Leonardo Henrique França de Lima
Abstract
ligands. We hope these results will be useful in prospecting, repurposing and/or designing new anti SARS-CoV-2 drugs.Communicated by Ramaswamy H. Sarma.
Topics & Concepts
Virtual screeningActive siteDocking (animal)ChemistryDimerConformational isomerismDrug discoveryLigand (biochemistry)PharmacophoreStereochemistryMolecular dynamicsComputational biologyBiophysicsEnzymeComputational chemistryBiologyBiochemistryMedicineMoleculeNursingReceptorOrganic chemistryComputational Drug Discovery MethodsProtein Structure and DynamicsSARS-CoV-2 and COVID-19 Research