Highlights • Three druggable and stable target sites have been identified on the SARS-CoV-2 Spike RBD protein. • Site 3 could be targeted to prevent the ACE2 protein from interacting, though it is subject to mutations. • Sites 1 and 2 are not or slightly affected by the variant mutations and can be targeted to block spike protein activation.
All Keywords
【저자키워드】 SARS-CoV-2, Spike protein, Molecular dynamics simulation, COVID-19 variants, structural flexibility, Binding site flexibility, Druggable binding sites, Hot spot residues, Key-residues, Pocket tracking,
【저자키워드】 SARS-CoV-2, Spike protein, Molecular dynamics simulation, COVID-19 variants, structural flexibility, Binding site flexibility, Druggable binding sites, Hot spot residues, Key-residues, Pocket tracking,