In-Silico Evidence for a Two Receptor Based Strategy of SARS-CoV-2

Edoardo Milanetti; Mattia Miotto; Lorenzo Di Rienzo; Madhu Nagaraj; Michele Monti; Thaddeus W Golbek; Giorgio Gosti; Steven J Roeters; Tobias Weidner; Daniel E Otzen; Giancarlo Ruocco

doi:10.3389/fmolb.2021.690655

In-Silico Evidence for a Two Receptor Based Strategy of SARS-CoV-2

Edoardo Milanetti^*, Mattia Miotto, Lorenzo Di Rienzo, Madhu Nagaraj, Michele Monti, Thaddeus W Golbek, Giorgio Gosti, Steven J Roeters^*, Tobias Weidner, Daniel E Otzen, Giancarlo Ruocco

^*Corresponding author for this work

Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Journal article › Research › peer-review

82 Citations (Scopus)

Abstract

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.

Original language	English
Article number	690655
Journal	Frontiers in Molecular Biosciences
Volume	8
Number of pages	11
ISSN	2296-889X
DOIs	https://doi.org/10.3389/fmolb.2021.690655
Publication status	Published - Jun 2021

Keywords

SARS-CoV-2
shape complementarity
sialic acid
spike (S) protein
zernike moments

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10.3389/fmolb.2021.690655Licence: CC BY

Cite this

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title = "In-Silico Evidence for a Two Receptor Based Strategy of SARS-CoV-2",

abstract = "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.",

keywords = "SARS-CoV-2, shape complementarity, sialic acid, spike (S) protein, zernike moments",

author = "Edoardo Milanetti and Mattia Miotto and {Di Rienzo}, Lorenzo and Madhu Nagaraj and Michele Monti and Golbek, {Thaddeus W} and Giorgio Gosti and Roeters, {Steven J} and Tobias Weidner and Otzen, {Daniel E} and Giancarlo Ruocco",

note = "Copyright {\textcopyright} 2021 Milanetti, Miotto, Di Rienzo, Nagaraj, Monti, Golbek, Gosti, Roeters, Weidner, Otzen and Ruocco.",

year = "2021",

month = jun,

doi = "10.3389/fmolb.2021.690655",

language = "English",

volume = "8",

journal = "Frontiers in Molecular Biosciences",

issn = "2296-889X",

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T1 - In-Silico Evidence for a Two Receptor Based Strategy of SARS-CoV-2

AU - Milanetti, Edoardo

AU - Miotto, Mattia

AU - Di Rienzo, Lorenzo

AU - Nagaraj, Madhu

AU - Monti, Michele

AU - Golbek, Thaddeus W

AU - Gosti, Giorgio

AU - Roeters, Steven J

AU - Weidner, Tobias

AU - Otzen, Daniel E

AU - Ruocco, Giancarlo

PY - 2021/6

Y1 - 2021/6

N2 - 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.

AB - 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.

KW - SARS-CoV-2

KW - shape complementarity

KW - sialic acid

KW - spike (S) protein

KW - zernike moments

U2 - 10.3389/fmolb.2021.690655

DO - 10.3389/fmolb.2021.690655

M3 - Journal article

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SN - 2296-889X

VL - 8

JO - Frontiers in Molecular Biosciences

JF - Frontiers in Molecular Biosciences

M1 - 690655

ER -

In-Silico Evidence for a Two Receptor Based Strategy of SARS-CoV-2

Abstract

Keywords

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