In silico study of SARS‐CoV‐2 spike protein RBD and human ACE‐2 affinity dynamics across variants and Omicron subvariants

The coronavirus disease 2019 virus outbreak continues worldwide, with many variants emerging, some of which are considered variants of concern (VOCs). The WHO designated Omicron as a VOC and assigned it under variant B.1.1.529. Here, we used computational studies to examine the VOCs, including Omicr...

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Bibliographic Details
Published in:Journal of medical virology 2023-01, Vol.95 (1), p.e28406-n/a
Main Authors: Abeywardhana, Shamali, Premathilaka, Malinda, Bandaranayake, Upeka, Perera, Deshan, Peiris, L. Dinithi C.
Format: Article
Language:English
Subjects:
ACE‐2 receptor
Affinity
Angiotensin
Binding
Computer applications
Coronaviruses
COVID-19
Disease Outbreaks
Drug development
Humans
molecular dynamic (MD) simulation
Mutants
Mutation
Omicron BA.5
Protein Binding
protein−protein docking
RBD
Receptors
Residues
SARS CoV‐2
SARS-CoV-2 - genetics
Severe acute respiratory syndrome coronavirus 2
Spike Glycoprotein, Coronavirus - genetics
Spike protein
Viral diseases
Virology
Viruses
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Summary:The coronavirus disease 2019 virus outbreak continues worldwide, with many variants emerging, some of which are considered variants of concern (VOCs). The WHO designated Omicron as a VOC and assigned it under variant B.1.1.529. Here, we used computational studies to examine the VOCs, including Omicron subvariants, and one variant of interest.  Here we found that the binding affinity of human receptor angiotensin‐converting enzyme 2 (hACE2) and receptor‐binding domain (RBDs) increased in the order of wild type (Wuhan‐strain) 
ISSN:0146-6615
1096-9071
DOI:10.1002/jmv.28406