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Computational search for drug repurposing to identify potential inhibitors against SARS-COV-2 using Molecular Docking, QTAIM and IQA methods in viral Spike protein – Human ACE2 interface

With the advancement of the Covid-19 pandemic, this work aims to find molecules that can inhibit the attraction between the Spike proteins of the SARS-COV-2 virus and human ACE2. The results of molecular docking positioned four molecules at the interaction site Tyr-491(Spike)-Glu-37(ACE2) and one at...

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Detalhes bibliográficos
Publicado no:J Mol Struct
Main Authors: Faria, Sergio H.D.M., Teleschi, João G.
Formato: Artigo
Idioma:Inglês
Publicado em: Elsevier B.V. 2021
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC7870108/
https://ncbi.nlm.nih.gov/pubmed/33583954
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.molstruc.2021.130076
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