Using computer models to outsmart spike proteins in SARS-CoV-2

Written by Lucy Chard (Assistant Editor)
COVID-19 Lab design and machinery News Proteomics

Researchers from the University of Illinois (USA) have developed a computer model to test whether their peptide inhibitor treatment would be effective at blocking the spike protein found on SARS-CoV-2.

Found on the surface of the virus, the spike proteins of SARS-CoV-2 bind to the ACE2 receptors of human hosts, allowing the virus to gain entry to and therefore infect the cell. Peptide inhibitors offer a potential mechanism to prevent infection, by mimicking the protein binding domain of the ACE2 receptors and binding to the spike proteins instead.

To model this mechanism and determine whether it worked in practice, researchers developed a computer model that could simulate the binding actions and identify the most promising inhibitor compound.

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Source

  1. Han Y and Král P. Computational design of ACE2-based peptide inhibitors of SARS-CoV-2. ACS Nano doi:10.1021/acsnano.0c02857 (2020) (Epub ahead of print).

 

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