Fig. 2

200 ns MD trajectory analyses. A RMSD of the protein carbon α (Cα). B RMSD of the TL1228 ligand heavy atoms. C Rg of the enzymes Cα. D RMSF of the proteins Cα. All simulations were performed in the presence of water molecules, and the used PDB codes for SARS-CoV-2 3CLpro, human GRP78, and human TMPRSS2 proteins were, respectively, 6LU7, 5E84, and 7MEQ