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Area of Science:

  • Supramolecular Chemistry
  • Computational Chemistry
  • Pharmaceutical Sciences

Background:

  • Sulfonylureas are vital hypoglycemic agents for type 2 diabetes mellitus.
  • Poor water solubility of sulfonylureas necessitates high therapeutic doses.
  • Beta-cyclodextrin (β-CD) forms inclusion complexes, enhancing drug solubility and stability.

Purpose of the Study:

  • To investigate the influence of substituent size and interaction type on β-CD complex stability with sulfonylureas.
  • To identify stable binding modes and conformations of sulfonylurea-β-CD complexes.
  • To provide insights for designing improved β-CD-based drug delivery systems.

Main Methods:

  • Molecular dynamics simulations and clustering analysis to determine stable binding modes.
  • Quantum chemistry calculations (M06-2X-D3/ACP-6-31G(d) + SMD) for theoretical validation.
  • Molecular mechanics Poisson-Boltzmann surface area (MM/PBSA) for binding free energy calculations.

Main Results:

  • Identified dominant conformations for p-toluenesulfonylurea, tolbutamide, and tolazamide within β-CD complexes.
  • Calculated binding free energies: -10.75 kcal mol⁻¹ (p-toluenesulfonylurea), -13.42 kcal mol⁻¹ (tolbutamide), -12.84 kcal mol⁻¹ (tolazamide).
  • Stabilization primarily arises from distributed weak interactions, not strong hydrogen bonds.

Conclusions:

  • Substituent size impacts binding energy, balanced by molecular deformation costs.
  • Computational methods accurately predict host-guest complex conformations.
  • Findings support the use of β-CD systems for enhancing sulfonylurea formulation and efficacy in diabetes treatment.