Figure 1 –
Molecular docking simulation studies between IVA and alpha-, beta-, and HP beta- and gamma-CD. A. Predicted binding free energies of IVA to different types of CD. B. 3D structures of docked IVA molecule with each CD. C. 2D diagram of docked IVA with each CD representing the hydrophobic interactions between the drug and CD. The blue lines represent the carbon-hydrogen bonds, the purple lines represent the hydrophobic interactions, and the green lines represent the conventional H-bonds. H-bond and hydrophobic interaction distances were generated using BIOVIA discovery studio visualizer, and PyMOL, respectively.