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10.3390/ijms22115464

http://scihub22266oqcxt.onion/10.3390/ijms22115464
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34067272!8196891!34067272
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suck abstract from ncbi


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pmid34067272      Int+J+Mol+Sci 2021 ; 22 (11): ä
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  • Altered Local Interactions and Long-Range Communications in UK Variant (B 1 1 7) Spike Glycoprotein #MMPMID34067272
  • Borocci S; Cerchia C; Grottesi A; Sanna N; Prandi IG; Abid N; Beccari AR; Chillemi G; Talarico C
  • Int J Mol Sci 2021[May]; 22 (11): ä PMID34067272show ga
  • 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.
  • |Antibodies, Neutralizing/immunology[MESH]
  • |Binding Sites[MESH]
  • |COVID-19/*virology[MESH]
  • |Epitopes[MESH]
  • |Humans[MESH]
  • |Hydrogen Bonding[MESH]
  • |Molecular Dynamics Simulation[MESH]
  • |Polysaccharides/chemistry/metabolism[MESH]
  • |Protein Domains[MESH]
  • |Protein Interaction Domains and Motifs[MESH]
  • |SARS-CoV-2/*genetics/pathogenicity[MESH]
  • |Spike Glycoprotein, Coronavirus/*chemistry/*genetics/metabolism[MESH]


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