• Int. J. Biol. Macromol. · Dec 2020

    A molecular docking study revealed that synthetic peptides induced conformational changes in the structure of SARS-CoV-2 spike glycoprotein, disrupting the interaction with human ACE2 receptor.

    • Pedro F N Souza, Francisco E S Lopes, Jackson L Amaral, Cleverson D T Freitas, and Jose T A Oliveira.
    • Department of Biochemistry and Molecular Biology, Federal University of Ceará, Fortaleza, Ceará CEP 60.440-554, Brazil. Electronic address: pedrofilhobio@gmail.com.
    • Int. J. Biol. Macromol. 2020 Dec 1; 164: 66-76.

    AbstractThe global outbreak of COVID-19 (Coronavirus Disease 2019) caused by SARS-CoV-2 (Severe Acute Respiratory Syndrome caused by Coronavirus 2) began in December 2019. Its closest relative, SARS-CoV-1, has a slightly mutated Spike (S) protein, which interacts with ACE2 receptor in human cells to start the infection. So far, there are no vaccines or drugs to treat COVID-19. So, research groups worldwide are seeking new molecules targeting the S protein to prevent infection by SARS-CoV-2 and COVID-19 establishment. We performed molecular docking analysis of eight synthetic peptides against SARS-CoV-2 S protein. All interacted with the protein, but Mo-CBP3-PepII and PepKAA had the highest affinity with it. By binding to the S protein, both peptides led to conformational alterations in the protein, resulting in incorrect interaction with ACE2. Therefore, given the importance of the S protein-ACE2 interaction for SARS-CoV-2 infection, synthetic peptides could block SARS-CoV-2 infection. Moreover, unlike other antiviral drugs, peptides have no toxicity to human cells. Thus, these peptides are potential molecules to be tested against SARS-CoV-2 and to develop new drugs to treat COVID-19.Copyright © 2020 Elsevier B.V. All rights reserved.

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