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  • Molecular dynamics simulation of docking structures of SARS-CoV-2 main protease and HIV protease inhibitors #MMPMID32863430
  • Cardoso WB; Mendanha SA
  • J Mol Struct 2021[Feb]; 1225 (ä): 129143 PMID32863430show ga
  • 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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  • suck abstract from ncbi

    129143 ä.1225 2021