Fig. 8. Time-evolution of hydrogen bond donor–acceptor distances for selected β-blocker agents and reference inhibitor with Mpro key binding residues across 100 ns MD simulation run. (A) CAR; (B) NEB; (C) N3 reference ligand. The X- and Y-axes correlates to the MD simulation time in nanoseconds and apparent hydrogen bond (donor–H⋯acceptor; DH–A) distances in Å, respectively.
