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This study concerns the molecular docking of dopamine family compounds in the β-cyclodextrin (β-CD) to establish the most critical driving forces in complexation. Our method is called “Determination of driving forces of inclusion complexes using generated surfaces” since it is based on the contact between host and guest molecules observed on distinct generated surfaces. These surfaces allow us to examine hydrophobic interactions, hydrogen interactions, electrostatic potential and dipole moment. The results found in this article confirm the experimental results. Finally, we suggest a number of molecules that can form stable inclusion complexes.

Dopamine Family Complexes With β-Cyclodextrin: Molecular Docking Studies