In silico analysis of SARS-CoV-2 spike glycoprotein and insights into antibody binding

Abstract

Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) emerged in Wuhan, China in December 2019. Since then, COVID-19, the disease caused by SARS-CoV-2, has become a rapidly spreading pandemic that has reached most countries in the world. So far, there are no vaccines or therapeutics to fight this virus. Here, I present an in silico analysis of the virus spike glycoprotein (recently determined at atomic resolution) and provide insights into how antibodies against the 2002 virus SARS-CoV might be modified to neutralize SARS-CoV-2. I ran docking experiments with Rosetta Dock to determine which substitutions in the 80R and m396 antibodies might improve the binding of these to SARS-CoV-2 and used molecular visualization and analysis software, including UCSF Chimera and Rosetta Dock, as well as other bioinformatics tools, including SWISS-MODEL. Supercomputers, including Bridges Large, Stampede and Frontera, were used for macromolecular assemblies and large scale analysis and visualization.

Graphical Abstract
Photo uploaded by the author
Related Resources

No resources available. If you are one of the authors of this article, you can start contributing here through

article promotion page
{{resource.addedByName}} {{vm.formatShortDate(resource.addedOn)}}
{{resource.viewsCount || 0}}
{{resource.ogData.description}}
    Publication Metrics
    Views 1
    Cited-by Count 2

    Citation Downloads
    BibTeX 0
    EndNote 0
    RIS 0