Designing peptides predicted to bind to the omicron variant better than ACE2 via computational protein design and molecular dynamics.

ABSTRACT: Brought about by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), coronavirus disease (COVID-19) pandemic has resulted in large numbers of worldwide deaths and cases. Several SARS-CoV-2 variants have evolved, and Omicron (B.1.1.529) was one of the important variants of concern. It gets inside human cells by using its S1 subunit's receptor-binding domain (SARS-CoV-2-RBD) to bind to Angiotensin-converting enzyme 2 receptor's peptidase domain (ACE2-PD). Using peptides to inhibit binding interactions (BIs) between ACE2-PD and SARS-CoV-2-RBD is one of promising COVID-19 therapies. Employing computational protein design (CPD) as well as molecular dynamics (MD), this study used ACE2-PD's α1 helix to generate novel 25-mer peptide binders (SPB25) of Omicron RBD that have predicted bind

SUBMITTER: Sitthiyotha T 

PROVIDER: S-EPMC10564162 | biostudies-literature | 2023

REPOSITORIES: biostudies-literature