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

International Journal of Biological Macromolecules
Pedro F N SouzaJose T A Oliveira

Abstract

The 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.

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Citations

Jul 1, 2020·Clinical Chemistry and Laboratory Medicine : CCLM·Giuseppe LippiFabian Sanchis-Gomar
Jan 12, 2021·Journal of Biomolecular Structure & Dynamics·Pedro F N SouzaCleverson D T Freitas
Mar 6, 2021·International Journal of Biological Macromolecules·Pedro F N SouzaRaquel C Montenegro
Mar 16, 2021·Stem Cells and Development·Qiqi CaiWenhua Jiang
Aug 7, 2021·Computers in Biology and Medicine·Claudia Guadalupe Benítez-Cardoza, José Luis Vique-Sánchez

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Software Mentioned

PIPER
Plot
Ligplot
Galaxy Refine Complex
PyMol
Gromacs
PROCHECK
MolProbity
Cluspro
Lig

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