Up State of the SARS-COV-2 Spike Homotrimer Favors an Increased Virulence for New Variants.

ABSTRACT: The COVID-19 pandemic has spread worldwide. However, as soon as the first vaccines-the only scientifically verified and efficient therapeutic option thus far-were released, mutations combined into variants of SARS-CoV-2 that are more transmissible and virulent emerged, raising doubts about their efficiency. This study aims to explain possible molecular mechanisms responsible for the increased transmissibility and the increased rate of hospitalizations related to the new variants. A combination of theoretical methods was employed. Constant-pH Monte Carlo simulations were carried out to quantify the stability of several spike trimeric structures at different conformational states and the free energy of interactions between the receptor-binding domain (RBD) and angiotensin-converting enzyme I

SUBMITTER: Giron CC 

PROVIDER: S-EPMC8757851 | biostudies-literature | 2021

REPOSITORIES: biostudies-literature