Figure 1.

Chemical Structures. (A) Pseudopterosin A (PsA), (B) Molecular modeling of PsA, caged contour using H₂O as a probe, (C) The result of molecular docking simulations using minimum energy conformations of hydroxypropyl-β-cyclodextrin with PsA (HPβCD-PsA) to form an inclusion complex (molecular mechanics calculations were performed using the Spartan 08 software package from Wavefunction, Inc.). HPβCD and PsA appear as space filling representations. The sugar unit of PsA protrudes from the cavity (note the white and red atoms).