Molecular dynamics simulation of docking structures of SARS-CoV-2 main protease and HIV protease inhibitors

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dc.creatorCardoso, Wesley Bueno
dc.creatorMendanha Neto, Sebastião Antônio
dc.date.accessioned2024-07-15T11:50:34Z
dc.date.available2024-07-15T11:50:34Z
dc.date.issued2021
dc.description.abstractIn this paper we investigate 10 different HIV protease inhibitors (HPIs) as possible repurposed-drugs candidates against SARS-CoV-2. To this end, we execute molecular docking and molecular dynamics simulations. The in silico data demonstrated that, despite their molecular differences, all HPIs presented a similar behavior for the parameters analyzed, with the exception of Nelfinavir that showed better results for most of the molecular dynamics parameters in comparison with the N3 inhibitor.
dc.identifier.citationCARDOSO, Wesley B.; MENDANHA, Sebastião A. Molecular dynamics simulation of docking structures of SARS-CoV-2 main protease and HIV protease inhibitors. Journal of Molecular Structure, Amsterdam, v. 1225, e129143, 2021. DOI: 10.1016/j.molstruc.2020.129143. Disponível em: https://www.sciencedirect.com/science/article/pii/S0022286020314654. Acesso em: 26 maio 2023.
dc.identifier.doi10.1016/j.molstruc.2020.129143
dc.identifier.issn0022-2860
dc.identifier.issne- 1872-8014
dc.identifier.urihttps://www.sciencedirect.com/science/article/pii/S0022286020314654
dc.language.isoeng
dc.publisher.countryHolanda
dc.publisher.departmentInstituto de Física - IF (RMG)
dc.rightsAcesso Restrito
dc.subjectMolecular dynamics
dc.subjectSARS-CoV-2
dc.subjectHIV protease inhibitors
dc.subjectMolecular docking
dc.subjectCOVID-19
dc.titleMolecular dynamics simulation of docking structures of SARS-CoV-2 main protease and HIV protease inhibitors
dc.typeArtigo

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