Figure 6

Molecular docking and molecular dynamic simulations of MMP-9 and bergenin complex. (A) The surface representation of MMP-9, along with the docking/binding pocket of bergenin (ball-and-stick) shown in the mesh. (B) Cartoon representation of bergenin binding site in MMP-9. (C) H-bonded interactions formed by docked bergenin compound with MMP-9. (D) The ligplot shows the hydrophobic and H-bonded interactions formed by bergenin (after docking). (E) Superimposition of MMP-9-bergenin complex at 0 and 100 ns of MD simulations. and (F) H-bond occupancy of the MMP-9-bergenin complex throughout 100 ns MD simulations.