Fig. 6.

Results of a 100 ns (ns) MD simulation of compound VII. (A) Schematic 2D representation of bound ligand interactions throughout the simulation. (B) Root mean square fluctuation between the binding site of the target protein and the interacting ligand. (C) Critical protein–ligand contacts of amino acid side chain residues with the interaction properties. (D) Root mean square deviations difference between the Main protease (3CLPro) and bound ligand VII (<4 Å). The graph was obtained for the RMSF value of ligand (purple line) from the protein backbone (green line).