Identification of Potential ACE2-Derived Peptide Mimetics in SARS- CoV-2 Omicron Variant Therapeutics using Computational Approaches

The COVID-19 pandemic has become a global health challenge because of the emergence of distinct variants. Omicron, a new variant, is recognized as a variant of concern (VOC) by the World Health Organization (WHO) because of its higher mutations and accelerated human infection. The infection rate is strongly dependent on the binding rate of the receptor binding domain (RBD) against human angiotensin converting enzyme-2 (ACE(2human)) receptor. Inhibition of protein-protein (RBDs((SARS-CoV-2/omicron))-ACE(2huma)n) interaction has been already proven to inhibit viral infection. We have systematically designed ACE(2human)-derived peptides and peptide mimetics that have high binding affinity toward RBDomicron. Our peptide mutational analysis indicated the influence of canonical amino acids on the peptide binding process. Herein, efforts have been made to explore the atomistic details and events of RBDs((SARS-CoV-2/omicron))-ACE(2human) interactions by using molecular dynamics simulation. Our studies pave a path for developing therapeutic peptidomimetics against omicron.

Automated summary

The emergence of distinct variants has turned the COVID-19 pandemic into a global health challenge. Omicron, a new variant, has been classified as a variant of concern by the World Health Organization due to its higher mutation rate and accelerated human infection. Inhibition of the interaction between the receptor binding domain (RBD) and the human angiotensin converting enzyme-2 (ACE(2human)) receptor has been proven effective in inhibiting viral infection. Through molecular dynamics simulation, our study explores the atomic details and events of RBD-ACE(2human) interactions, providing insights for the development of therapeutic peptidomimetics targeting omicron.