The current COVID-19 pandemic has resulted in over 57 million individuals being infected as of November 2020 as a result of a new coronavirus called, SARS-CoV-2. While the development of a vaccine is underway, it is imperative that antiviral therapeutics are designed to treat patients who still become infected with COVID-19. The receptor binding domain (RBD) on the spike protein of SARS-CoV-2 targets the angiotensin converting enzyme 2 (ACE2) receptor. Peptide-based inhibitors which can prevent binding of the spike protein to the ACE2 receptor are being pursued as antiviral options. The work in this project is being conducted to engineer and design peptides which inhibit the ACE2 receptor binding interactions necessary for a COVID-19 infection to occur. Additionally, optimization rules for the design of peptide-based inhibitors targeting both the RBD domains of the spike protein will be discussed. Engineered peptide-based antivirals were designed using <i>in silico</i> mutagenesis the previously designed inhibitor 1 which targets the RBD of SARS-CoV-2. Evaluation of binding to the respective target site was performed using HDOCK protein-protein docking server. The structural features of the peptides enhancing binding to the target sites and the MD simulations results will be discussed in this presentation. Results of this work would assist in the development of antivirals that can treat coronavirus infections.

Protein engineering and optimization of peptide-based therapeutics as RBD binding coronavirus antivirals

ACS Spring Meeting 2021

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.