In-silico evidence for a two receptor based strategy of SARS-CoV-2

We propose a computational investigation on the interaction mechanisms between SARS-CoV-2 spike protein and possible human cell receptors. In particular, we make use of our newly developed numerical method able to determine efficiently and effectively the relationship of complementarity between port...

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Autores: Milanetti, Edoardo, Miotto, Mattia, Di Rienzo, Lorenzo, Nagaraj, Madhu, Monti, Michele, Golbek, Thaddeus W., Gosti, Giorgio, Roeters, Steven J., Weidner, Tobias, Otzen, Daniel E., Ruocco, Giancarlo
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2021
País:España
Institución:Universitat Pompeu Fabra
Repositorio:Repositorio Digital de la UPF
OAI Identifier:oai:repositori.upf.edu:10230/49029
Acceso en línea:http://hdl.handle.net/10230/49029
http://dx.doi.org/10.3389/fmolb.2021.690655
Access Level:acceso abierto
Palabra clave:SARS-CoV-2
Shape complementarity
Sialic acid
Spike (S) protein
Zernike moments
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spelling In-silico evidence for a two receptor based strategy of SARS-CoV-2Milanetti, EdoardoMiotto, MattiaDi Rienzo, LorenzoNagaraj, MadhuMonti, MicheleGolbek, Thaddeus W.Gosti, GiorgioRoeters, Steven J.Weidner, TobiasOtzen, Daniel E.Ruocco, GiancarloSARS-CoV-2Shape complementaritySialic acidSpike (S) proteinZernike momentsWe propose a computational investigation on the interaction mechanisms between SARS-CoV-2 spike protein and possible human cell receptors. In particular, we make use of our newly developed numerical method able to determine efficiently and effectively the relationship of complementarity between portions of protein surfaces. This innovative and general procedure, based on the representation of the molecular isoelectronic density surface in terms of 2D Zernike polynomials, allows the rapid and quantitative assessment of the geometrical shape complementarity between interacting proteins, which was unfeasible with previous methods. Our results indicate that SARS-CoV-2 uses a dual strategy: in addition to the known interaction with angiotensin-converting enzyme 2, the viral spike protein can also interact with sialic-acid receptors of the cells in the upper airways.Frontiers202120212021info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionapplication/pdfapplication/pdfhttp://hdl.handle.net/10230/49029http://dx.doi.org/10.3389/fmolb.2021.690655reponame:Repositorio Digital de la UPFinstname:Universitat Pompeu FabraInglésFront Mol Biosci. 2021;8:690655© 2021 Milanetti, Miotto, Di Rienzo, Nagaraj, Monti, Golbek, Gosti, Roeters, Weidner, Otzen and Ruocco. This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.http://creativecommons.org/licenses/by/4.0/info:eu-repo/semantics/openAccessoai:repositori.upf.edu:10230/490292026-06-12T07:21:37Z
dc.title.none.fl_str_mv In-silico evidence for a two receptor based strategy of SARS-CoV-2
title In-silico evidence for a two receptor based strategy of SARS-CoV-2
spellingShingle In-silico evidence for a two receptor based strategy of SARS-CoV-2
Milanetti, Edoardo
SARS-CoV-2
Shape complementarity
Sialic acid
Spike (S) protein
Zernike moments
title_short In-silico evidence for a two receptor based strategy of SARS-CoV-2
title_full In-silico evidence for a two receptor based strategy of SARS-CoV-2
title_fullStr In-silico evidence for a two receptor based strategy of SARS-CoV-2
title_full_unstemmed In-silico evidence for a two receptor based strategy of SARS-CoV-2
title_sort In-silico evidence for a two receptor based strategy of SARS-CoV-2
dc.creator.none.fl_str_mv Milanetti, Edoardo
Miotto, Mattia
Di Rienzo, Lorenzo
Nagaraj, Madhu
Monti, Michele
Golbek, Thaddeus W.
Gosti, Giorgio
Roeters, Steven J.
Weidner, Tobias
Otzen, Daniel E.
Ruocco, Giancarlo
author Milanetti, Edoardo
author_facet Milanetti, Edoardo
Miotto, Mattia
Di Rienzo, Lorenzo
Nagaraj, Madhu
Monti, Michele
Golbek, Thaddeus W.
Gosti, Giorgio
Roeters, Steven J.
Weidner, Tobias
Otzen, Daniel E.
Ruocco, Giancarlo
author_role author
author2 Miotto, Mattia
Di Rienzo, Lorenzo
Nagaraj, Madhu
Monti, Michele
Golbek, Thaddeus W.
Gosti, Giorgio
Roeters, Steven J.
Weidner, Tobias
Otzen, Daniel E.
Ruocco, Giancarlo
author2_role author
author
author
author
author
author
author
author
author
author
dc.subject.none.fl_str_mv SARS-CoV-2
Shape complementarity
Sialic acid
Spike (S) protein
Zernike moments
topic SARS-CoV-2
Shape complementarity
Sialic acid
Spike (S) protein
Zernike moments
description We propose a computational investigation on the interaction mechanisms between SARS-CoV-2 spike protein and possible human cell receptors. In particular, we make use of our newly developed numerical method able to determine efficiently and effectively the relationship of complementarity between portions of protein surfaces. This innovative and general procedure, based on the representation of the molecular isoelectronic density surface in terms of 2D Zernike polynomials, allows the rapid and quantitative assessment of the geometrical shape complementarity between interacting proteins, which was unfeasible with previous methods. Our results indicate that SARS-CoV-2 uses a dual strategy: in addition to the known interaction with angiotensin-converting enzyme 2, the viral spike protein can also interact with sialic-acid receptors of the cells in the upper airways.
publishDate 2021
dc.date.none.fl_str_mv 2021
2021
2021
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10230/49029
http://dx.doi.org/10.3389/fmolb.2021.690655
url http://hdl.handle.net/10230/49029
http://dx.doi.org/10.3389/fmolb.2021.690655
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv Front Mol Biosci. 2021;8:690655
dc.rights.none.fl_str_mv http://creativecommons.org/licenses/by/4.0/
info:eu-repo/semantics/openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by/4.0/
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv Frontiers
publisher.none.fl_str_mv Frontiers
dc.source.none.fl_str_mv reponame:Repositorio Digital de la UPF
instname:Universitat Pompeu Fabra
instname_str Universitat Pompeu Fabra
reponame_str Repositorio Digital de la UPF
collection Repositorio Digital de la UPF
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15.811543

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