Host-Guest Inclusion Complexes Between Mitiglinide and the Naturally Occurring Cyclodextrins α, β, and g: A Theoretical Approach

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