Mutations in the SARS-CoV-2 spike protein modulate the virus affinity to the human ACE2 receptor, an in silico analysis.

ABSTRACT: The increasing number of SARS-CoV-2 variants associated with highly transmissible phenotypes is a health-public concern in the current pandemic scenario. Herein, we developed a comprehensive in silico analysis of the changes occurring upon mutations in the viral spike. We focused on mutants located in the receptor-binding domain of the viral spike protein and analyzed whether these mutants modulate the interaction with the human host receptor angiotensin-converting enzyme II (ACE2). Thirty-two highly prevalent mutants were retrieved from the GISAID database, and their structural models were built using the SWISS-Model server. The stabilization effect for each mutation was assessed by the DUET and DeepDGG software. By applying molecular docking using both Z-Dock and Haddock software

SUBMITTER: Ortega JT 

PROVIDER: S-EPMC8056063 | biostudies-literature | 2021

REPOSITORIES: biostudies-literature