Development and simulation of fully glycosylated molecular models of ACE2-Fc fusion proteins and their interaction with the SARS-CoV-2 spike protein binding domain.
basic_science · Level V
Where this comes from
- Record sourced from PubMed, PMID 32756606.
- Also identified by DOI 10.1371/journal.pone.0237295 and PMC identifier 7406073.
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Abstract
We develop fully glycosylated computational models of ACE2-Fc fusion proteins which are promising targets for a COVID-19 therapeutic. These models are tested in their interaction with a fragment of the receptor-binding domain (RBD) of the Spike Protein S of the SARS-CoV-2 virus, via atomistic molecular dynamics simulations. We see that some ACE2 glycans interact with the S fragments, and glycans are influencing the conformation of the ACE2 receptor. Additionally, we optimize algorithms for protein glycosylation modelling in order to expedite future model development. All models and algorithms are openly available.
Medical subject headings
- Betacoronavirus
- Molecular Dynamics Simulation
- Peptidyl-Dipeptidase A
- Spike Glycoprotein, Coronavirus