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

Research Ideas and Outcomes

Victor Padilla-Sanchez¹ 

[1] Texas Advanced Computing Center;

关键词: COVID-19;    SARS-CoV-2;    immunology;    computational bi;   

DOI  :  10.3897/rio.6.e55281

来源: DOAJ

【 摘 要 】

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.

【 授权许可】

Unknown