Bioactive Ionic Cocrystals of Sitagliptin: Structural Characterization, Stability Analysis, and Molecular Docking Studies

In this work, ionic cocrystals of sitagliptin, using inorganic salts as coformers, were prepared via mechanochemical and solution chemistry methods. The crystal structures were determined through single-crystal X-ray diffraction analysis, and intermolecular interactions were examined using Hirshfeld surface analysis. Thermal analysis and slurry experiments demonstrated that two ionic cocrystals exhibit excellent thermal and solution stability. Additionally, molecular docking studies provided evidence of the enhanced bioactivity of the ionic cocrystals.