The Cys and Lys residues are included truncating them at the C α atoms, saturating them with H atoms, which are kept constrained to their crystallographic position during the optimizations. The reaction mechanism involving the NOS formation is modelled fixing the C α 's to the Neisseria gonorrhoeae transaldolase (PDB code 6ZX4) data, whereas the reaction mechanism for the formation of the SONOS is modelled using the M P ro of SARS-CoV-2 (PDB code 7JR4) coordinates.