Pre-Existing Oxidative Stress Creates a Docking-Ready Conformation of the SARS-CoV-2 Receptor-Binding Domain.

The redox-dependent changes on the binding between the receptor-binding domain of the severe acute respiratory syndrome-coronavirus-2 spike protein and the peptidase domain of the human cell surface receptor angiotensin-converting enzyme II were investigated by performing molecular dynamics simulations. The reduced states of the protein partners were generated in silico by converting the disulfides to thiols. The role of redox transformation on the protein-protein binding affinity was assessed from the time-evolved structures after 200 ns simulations using electrostatic field calculations and implicit solvation.