Molecular dynamics simulation of docking structures of SARS-CoV-2 main protease and HIV protease inhibitors
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2021
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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.
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Molecular dynamics, SARS-CoV-2, HIV protease inhibitors, Molecular docking, COVID-19
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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.