Figure 3.

RMSD of the M^pro linked to silybin. The SARS-CoV2 protease was subjected to molecular dynamics in a water box with periodic boundary conditions, as described in the Methods section, to evaluate the stability of the protease-silybin (ZINC2033588) complex. On the right in the figure, the conformations of the protease–ligand complex at time zero (start of the simulation after minimization and equilibration, structure at the top right) and at 1.6 ns (structure at the bottom right) are shown. The protease is reported as the orange surface and silybin as the van der Waals structure.