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dc.contributor.authorSilva, Rai C.
dc.contributor.authorCampos Rosa, Joaquín María
dc.identifier.citationSilva, R.C.; Freitas, H.F.; Campos, J.M.; Kimani, N.M.; Silva, C.H.T.P.; Borges, R.S.; Pita, S.S.R.; Santos, C.B.R. Natural ProductsBased Drug Design against SARS-CoV-2 Mpro 3CLpro. Int. J. Mol. Sci. 2021, 22, 11739. https://
dc.description.abstractCoronavirus disease 2019 (COVID-19), caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), has received global attention due to the serious threat it poses to public health. Since the outbreak in December 2019, millions of people have been affected and its rapid global spread has led to an upsurge in the search for treatment. To discover hit compounds that can be used alone or in combination with repositioned drugs, we first analyzed the pharmacokinetic and toxicological properties of natural products from Brazil’s semiarid region. After, we analyzed the site prediction and druggability of the SARS-CoV-2 main protease (Mpro), followed by docking and molecular dynamics simulation. The best SARS-CoV-2 Mpro complexes revealed that other sites were accessed, confirming that our approach could be employed as a suitable starting protocol for ligand prioritization, reinforcing the importance of catalytic cysteine-histidine residues and providing new structural data that could increase the antiviral development mainly against SARSCoV-2. Here, we selected 10 molecules that could be in vitro assayed in response to COVID-19. Two compounds (b01 and b02) suggest a better potential for interaction with SARS-CoV-2 Mpro and could be further studied.es_ES
dc.description.sponsorshipResearch Dean and Graduate Studies of the Federal University of Pará (PROPESP/UFPA)es_ES
dc.description.sponsorshipBrazilian National Council for Scientific and Technological Development (CNPq)es_ES
dc.description.sponsorshipBrazilian Coordination for Improvement of Personnel Higher Education (CAPES)es_ES
dc.description.sponsorshipBahia Research Foundation (FAPESB, grant numbers APP071/2011, JCB-0039/2013, and RED-008/2013)es_ES
dc.rightsAtribución 3.0 España*
dc.subjectNatural productses_ES
dc.subjectMolecular dynamics es_ES
dc.subjectMolecular dynamics es_ES
dc.subjectADMET propertieses_ES
dc.titleNatural Products-Based Drug Design against SARS-CoV-2 Mpro 3CLproes_ES

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Atribución 3.0 España
Except where otherwise noted, this item's license is described as Atribución 3.0 España