A rationale of unusual transglycosylations was demonstrated with a molecular docking simulation.

The molecular docking simulation suggested a structural model for the inhibition of human neutrophil elastase by compound 1.

Finally, molecular docking simulations were carried out in order to assess the binding mode for compounds 12a-f.

Molecular docking simulations also confirmed accurate docking of the cantharidin molecule to the active site of HaGST impeding its catalytic activity.

Molecular docking simulations were carried out for both in order to determine the possible binding mode position of geraniin at the activity sites.