From Free Binding Energy Calculations of SARS-CoV-2-Receptor Interactions to Cellular Immune Responses.

ABSTRACT: Our study focuses on free energy calculations of SARS-CoV-2 spike protein receptor binding motives (RBMs) from wild type and variants of concern (VOCs), with emphasis on SARS-CoV-2 Omicron. Our computational analysis underlines the occurrence of positive selection processes that specify Omicron host adaption and bring changes on the molecular level into context with clinically relevant observations. Our free energy calculation studies regarding the interaction of Omicron's RBM with human angiotensin converting enzyme 2 (hACE2) indicate weaker binding to the receptor than Alpha's or Delta's RBMs. Upon weaker binding, fewer viruses are predicted to be generated in time per infected cell, resulting in a delayed induction of danger signals as a trade-off. Along with delayed immunogenicity and

SUBMITTER: Glocker MO 

PROVIDER: S-EPMC8876798 | biostudies-literature | 2022 Feb

REPOSITORIES: biostudies-literature