Mapping of ACE2 binding site on SARS-CoV-2 spike protein S1: docking study with peptides

Among different approaches to control the COVID-19 disease, there is clear interest to develop inhibitors which block the virus interaction with the host cells and through this simple mechanism could facilitate developing medication. In this report, interaction of the virus SARS CoV-2 spike protein...

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Bibliographic Details
Published in:Proceedings of the Estonian Academy of Sciences 2020-09, Vol.69 (3), p.228
Main Authors: Kuznetsov, Aleksei, Jarv, Jaak
Format: Article
Language:English
Subjects:
Amino acids
Antiviral agents
COVID-19
Enzymes
Health aspects
Peptides
Protein binding
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Summary:Among different approaches to control the COVID-19 disease, there is clear interest to develop inhibitors which block the virus interaction with the host cells and through this simple mechanism could facilitate developing medication. In this report, interaction of the virus SARS CoV-2 spike protein S1 binding site with potential antiviral peptide ligands is analysed computationally. The peptides are derived from the binding domain of the angiotensin-converting enzyme 2, which is the receptor site for this virus. These calculations reveal that although shortening of these peptides from the N terminus and C terminus reduces their docking energy on the S1 binding site, there is still a number of peptides which effectively bind to the binding site on the SARS CoV-2 spike protein S1, and thus can be used as leads for further optimization of the inhibitory effect. Finally, this may open new perspectives for working out treatments against the virus infection. Key words: SARS-CoV-2 virus, spike protein S1, binding site mapping, peptide docking, COVID-19 treatments.
ISSN:1736-6046
DOI:10.3176/proc.20203.06