Please use this identifier to cite or link to this item: http://hdl.handle.net/2067/43603
Title: Altered Local Interactions and Long-Range Communications in UK Variant (B.1.1.7) Spike Glycoprotein
Authors: Borocci, Stefano 
Cerchia, Carmen
Grottesi, Alessandro
Sanna, Nico 
Prandi, Ingrid Guarnetti
Abid, Nabil
Beccari, Andrea R
Chillemi, Giovanni 
Talarico, Carmine
Journal: INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES 
Issue Date: 2021
Abstract: 
The COVID-19 pandemic is caused by SARS-CoV-2. Currently, most of the research efforts towards the development of vaccines and antibodies against SARS-CoV-2 were mainly focused on the spike (S) protein, which mediates virus entry into the host cell by binding to ACE2. As the virus SARS-CoV-2 continues to spread globally, variants have emerged, characterized by multiple mutations of the S glycoprotein. Herein, we employed microsecond-long molecular dynamics simulations to study the impact of the mutations of the S glycoprotein in SARS-CoV-2 Variant of Concern 202012/01 (B.1.1.7), termed the "UK variant", in comparison with the wild type, with the aim to decipher the structural basis of the reported increased infectivity and virulence. The simulations provided insights on the different dynamics of UK and wild-type S glycoprotein, regarding in particular the Receptor Binding Domain (RBD). In addition, we investigated the role of glycans in modulating the conformational transitions of the RBD. The overall results showed that the UK mutant experiences higher flexibility in the RBD with respect to wild type; this behavior might be correlated with the increased transmission reported for this variant. Our work also adds useful structural information on antigenic "hotspots" and epitopes targeted by neutralizing antibodies.
URI: http://hdl.handle.net/2067/43603
ISSN: 1661-6596
DOI: 10.3390/ijms22115464
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