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 newspaperJournal articleResearchpeer-review

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 languageEnglish
Article number690655
JournalFrontiers in Molecular Biosciences
Volume8
Number of pages11
ISSN2296-889X
DOIs
Publication statusPublished - Jun 2021

Keywords

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

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