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Molecular dynamics simulation of docking structures of SARS-CoV-2 main protease and HIV protease inhibitors
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 prese...
Gardado en:
| Publicado en: | J Mol Struct |
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| Main Authors: | , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado: |
Elsevier B.V.
2021
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| Assuntos: | |
| Acceso en liña: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7443253/ https://ncbi.nlm.nih.gov/pubmed/32863430 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.molstruc.2020.129143 |
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