Comparison of Three Molecular Simulation Approaches for Cyclodextrin-Ibuprofen Complexation

Figure 3

Optimal models of the inclusion complexation by AutoDock Vina. (a) α-CD and IBF; (b) β-CD and IBF; (c) γ-CD and IBF; (d) HP-β-CD and IBF. ((1) was the side view and (2) was top view from the wide rim of cyclodextrin; Cyclodextrin molecules were shown as semitransparent for clarity.)

(a)

(b)

(c)

(d)