Unknown

Dataset Information

0

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

altmetric image

Publications

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]

Similar Datasets

| S-EPMC7441795 | biostudies-literature
| S-EPMC7561147 | biostudies-literature
| S-EPMC7297718 | biostudies-literature
| S-EPMC9420677 | biostudies-literature
| S-EPMC8427081 | biostudies-literature
| S-EPMC8286173 | biostudies-literature
| S-EPMC8438860 | biostudies-literature
| S-EPMC8659229 | biostudies-literature
| S-EPMC7724992 | biostudies-literature
| S-EPMC8295492 | biostudies-literature