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In silico comparison of spike protein-ACE2 binding affinities across species; significance for the possible origin of the SARS-CoV-2 virus by Piplani, Sakshi; Singh, Puneet Kumar; Winkler, David A.; Petrovsky, Nikolai is a scholarly article available to read on EtoBox.

What is In silico comparison of spike protein-ACE2 binding affinities across species; significance for the possible origin of the SARS-CoV-2 virus about?

The devastating impact of the COVID-19 pandemic caused by SARS coronavirus 2 (SARS CoV 2) has raised important questions about viral origin, mechanisms of zoonotic transfer to humans, whether companion or commercial animals can act as reservoirs for infection, and why there are large variations in SARS-CoV-2 susceptibilities across animal species. Powerful in silico modelling methods can rapidly generate information on newly emerged pathogens to aid countermeasure development and predict future behaviours. Here we report an in silico structural homology modelling, protein-protein docking, and molecular dynamics simulation study of the key infection initiating interaction between the spike protein of SARS-Cov-2 and its target, angiotensin converting enzyme 2 (ACE2) from multiple species. Human ACE2 has the strongest binding interaction, significantly greater than for any species proposed as source of the virus. Binding to pangolin ACE2 was the second strongest, possibly due to the SARS-CoV-2 spike receptor binding domain (RBD) being identical to pangolin CoV spike RDB. Except for snake, pangolin and bat for which permissiveness has not been tested, all those species in the upper hal

Author

Piplani, Sakshi; Singh, Puneet Kumar; Winkler, David A.; Petrovsky, Nikolai

Published

2020

Language

EN