Modeling of γ-cyclodextrin /carbonic anhydrase inhibitor drug inclusion complex: A DFT study

In this research, density functional theory (DFT) calculations were performed to study the ability of γ-cyclodextrin toform selective complexes with acetazolamide, as a novel inhibitor of carbonic anhydrase enzyme. DFT calculation resultsin the gas and water phase reveal that the solvent, increases the stability of the complexes. Comparison of binding energyof complex optimized structures confirm that γ-CD can encapsulate title drug from wider rim. Quantum theory of atomsin molecules analyses reveal that the different hydrogen bondings between inhibitors and γ-CD are the driving force ofthe complex formation.

Keywords:

Cyclodextrin , acetazolamide , inclusion complex , Drug delivery , Computational simulations