Molecular dynamics simulation of docking structures of SARS-CoV-2 main protease and HIV protease inhibitors
dc.creator | Cardoso, Wesley Bueno | |
dc.creator | Mendanha Neto, Sebastião Antônio | |
dc.date.accessioned | 2024-07-15T11:50:34Z | |
dc.date.available | 2024-07-15T11:50:34Z | |
dc.date.issued | 2021 | |
dc.description.abstract | In 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.citation | CARDOSO, 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.doi | 10.1016/j.molstruc.2020.129143 | |
dc.identifier.issn | 0022-2860 | |
dc.identifier.issn | e- 1872-8014 | |
dc.identifier.uri | https://www.sciencedirect.com/science/article/pii/S0022286020314654 | |
dc.language.iso | eng | |
dc.publisher.country | Holanda | |
dc.publisher.department | Instituto de Física - IF (RMG) | |
dc.rights | Acesso Restrito | |
dc.subject | Molecular dynamics | |
dc.subject | SARS-CoV-2 | |
dc.subject | HIV protease inhibitors | |
dc.subject | Molecular docking | |
dc.subject | COVID-19 | |
dc.title | Molecular dynamics simulation of docking structures of SARS-CoV-2 main protease and HIV protease inhibitors | |
dc.type | Artigo |
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