Conformational Dynamics of the Receptor-Binding Domain of the SARS-CoV-2 Spike Protein.

ABSTRACT: Variants of SARS-CoV-2 keep emerging and causing new waves of COVID-19 around the world. Effective new approaches in drug development are based on the binding of agents, such as neutralizing monoclonal antibodies to a receptor-binding domain (RBD) of SARS-CoV-2 spike protein. However, mutations in RBD may lower the affinity of previously developed antibodies. Therefore, rapid analysis of new variants and selection of a binding partner with high affinity is of great therapeutic importance. Here, we explore a computational approach based on molecular dynamics simulations and conformational clusterization techniques for the wild-type and omicron variants of RBD. Biochemical experiments support the hypothesis of the presence of several conformational states within the RBD assembly. The develop

SUBMITTER: Mamchur AA 

PROVIDER: S-EPMC9775641 | biostudies-literature | 2022 Dec

REPOSITORIES: biostudies-literature