We use molecular dynamics simulations to study peptide-based inhibitors of SARS-CoV-2. First, we discuss potential therapeutics based on peptides formed by a bundle of linked α helices extracted from the ACE2 region which binds to the S protein receptor binding domain (RBD). These peptides are optimized by mutations to increase their affinity different SARS-CoV-2 viral strains. Second, we design double-faced peptide-based boosters to allow recognition of SARS-CoV-2 by Hepatitis B antibodies. One booster face is made of ACE2-mimic peptides that can bind to RBD of SARS-CoV-2, while the other booster face is composed of a Hepatitis B core-antigen, targeting the Hepatitis B antibody fragment. Molecular dynamics simulations revealed that the designed boosters have a highly specific and stable binding both to RBD and the antibody fragment (AF). This approach can provide a cheap and efficient neutralization of emerging pathogens.

COVID-19: From therapeutics to retrained antibodies

ACS Spring Meeting 2021

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