Host-guest inclusion complexes between mitiglinide and the naturally occurring cyclodextrins α, β, and γ: A theoretical approach

Abstract

Purpose: The present study is aimed to study the host-guest inclusion complexation of the naturally occurring cyclodextrins (CDs), namely; (α-CD,β-CD, and γ-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 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/α-CD or MIT/β-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.