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

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.

SUBMITTER: Cardoso WB

PROVIDER: S-EPMC7443253 | biostudies-literature | 2021 Feb

REPOSITORIES: biostudies-literature

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

Cardoso Wesley B WB Mendanha Sebastião A SA

Journal of molecular structure 20200823

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 <i>in silico</i> 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 inhibito ...[more]

PMID: 32863430

Dataset Information

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

Publications

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

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