Many Roles of Carbohydrates: A Computational Spotlight on the Coronavirus S Protein Binding

Suman Maity, Atanu Acharya

Research output: Contribution to journalReview articlepeer-review

2 Scopus citations

Abstract

Glycosylation is one of the post-translational modifications with more than 50% of human proteins being glycosylated. The exact nature and chemical composition of glycans are inaccessible to X-ray or cryo-electron microscopy imaging techniques. Therefore, computational modeling studies and molecular dynamics must be used as a “computational microscope”. The spike (S) protein of SARS-CoV-2 is heavily glycosylated, and a few glycans play a more functional role “beyond shielding”. In this mini-review, we discuss computational investigations of the roles of specific S-protein and ACE2 glycans in the overall ACE2-S protein binding. We highlight different functions of specific glycans demonstrated in myriad computational models and simulations in the context of the SARS-CoV-2 virus binding to the receptor. We also discuss interactions between glycocalyx and the S protein, which may be utilized to design prophylactic polysaccharide-based therapeutics targeting the S protein. In addition, we underline the recent emergence of coronavirus variants and their impact on the S protein and its glycans.

Original languageEnglish (US)
Pages (from-to)646-656
Number of pages11
JournalACS Applied Bio Materials
Volume7
Issue number2
DOIs
StatePublished - Feb 19 2024

Keywords

  • ACE2
  • MD simulations
  • carbohydrates
  • coronavirus
  • glycans
  • spike proteins

ASJC Scopus subject areas

  • Biomaterials
  • General Chemistry
  • Biomedical Engineering
  • Biochemistry, medical

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