Host-guest Inclusion Complexes between Mitiglinide and the Naturally Occurring Cyclodextrins α, B, and : A Theoretical Approach

Purpose: The present study is aimed to study the host-guest inclusion complexation of the naturally occurring cyclodextrins (CDs), namely; (?-CD,?-CD, and ?-CD) with mitiglinide (MIT). Methods: Host-guest inclusion complexation was simulated using semi-empirical PM3 method. Results: The obtained results clearly indicate that the complexes formed are energetically favored in the presence of ?-CD (Ecomp = -17.884 kcal/mol) of the optimal configurations of (1:1) MIT/?-CD inclusion complexes. Moreover, the results obtained reveal that the formation of more stable MIT/?-CD complex compared to MIT/?-CD or MIT/?-CD complexes is primarily due to differences in intermolecular hydrogen bonding. Conclusion: The present theoretical results may be informative to scientists who are devoting themselves to developing effective methods for enhancing the drug solubility.