The effect of cysteine oxidation on conformational changes of SARS-CoV-2 spike protein using atomistic simulations.

ABSTRACT: The SARS-CoV-2 Spike (S) protein plays a central role in viral entry into host cells, making it a key target for therapeutic interventions. Oxidative stress, often triggered during viral infections, can cause oxidation of cysteine in this protein. Here we investigate the impact of cysteine oxidation, specifically the formation of cysteic acid, on the conformational dynamics of the SARS-CoV-2 S protein using atomistic simulations. In particular, we examine how cysteine oxidation influences the transitions of the S protein's receptor-binding domain (RBD) between "down" (inaccessible) and "up" (accessible) states, which are critical for host cell receptor engagement. Using solvent-accessible surface area (SASA) analysis, we identify key cysteine residues susceptible to oxidation. The results

SUBMITTER: Ghasemitarei M 

PROVIDER: S-EPMC11865280 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature