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...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
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Estonian Academy Publishers
2020-06-01
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| Series: | Proceedings of the Estonian Academy of Sciences |
| Subjects: | |
| Online Access: | https://kirj.ee/wp-content/plugins/kirj/pub/proc-2020-3-228-234_20200731141118.pdf |
| _version_ | 1798036717129695232 |
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| author | Jaak Järv Aleksei Kuznetsov |
| author_facet | Jaak Järv Aleksei Kuznetsov |
| author_sort | Jaak Järv |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-04-11T21:16:47Z |
| format | Article |
| id | doaj.art-80da16ac9f2d40198de481690eb55054 |
| institution | Directory Open Access Journal |
| issn | 1736-6046 1736-7530 |
| language | English |
| last_indexed | 2024-04-11T21:16:47Z |
| publishDate | 2020-06-01 |
| publisher | Estonian Academy Publishers |
| record_format | Article |
| series | Proceedings of the Estonian Academy of Sciences |
| spelling | doaj.art-80da16ac9f2d40198de481690eb550542022-12-22T04:02:47ZengEstonian Academy PublishersProceedings of the Estonian Academy of Sciences1736-60461736-75302020-06-0169322823410.3176/proc.2020.3.0610.3176/proc.2020.3.06Mapping of ACE2 binding site on SARS-CoV-2 spike protein S1: docking study with peptidesJaak Järv0Aleksei Kuznetsov1Institute of Chemistry, University of Tartu, Ravila 14a, 50411 Tartu, EstoniaInstitute of Chemistry, University of Tartu, Ravila 14a, 50411 Tartu, EstoniaAmong 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.https://kirj.ee/wp-content/plugins/kirj/pub/proc-2020-3-228-234_20200731141118.pdfsars-cov-2 virusspike protein s1binding site mappingpeptide dockingcovid-19 treatments. |
| spellingShingle | Jaak Järv Aleksei Kuznetsov Mapping of ACE2 binding site on SARS-CoV-2 spike protein S1: docking study with peptides Proceedings of the Estonian Academy of Sciences sars-cov-2 virus spike protein s1 binding site mapping peptide docking covid-19 treatments. |
| title | Mapping of ACE2 binding site on SARS-CoV-2 spike protein S1: docking study with peptides |
| title_full | Mapping of ACE2 binding site on SARS-CoV-2 spike protein S1: docking study with peptides |
| title_fullStr | Mapping of ACE2 binding site on SARS-CoV-2 spike protein S1: docking study with peptides |
| title_full_unstemmed | Mapping of ACE2 binding site on SARS-CoV-2 spike protein S1: docking study with peptides |
| title_short | Mapping of ACE2 binding site on SARS-CoV-2 spike protein S1: docking study with peptides |
| title_sort | mapping of ace2 binding site on sars cov 2 spike protein s1 docking study with peptides |
| topic | sars-cov-2 virus spike protein s1 binding site mapping peptide docking covid-19 treatments. |
| url | https://kirj.ee/wp-content/plugins/kirj/pub/proc-2020-3-228-234_20200731141118.pdf |
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