Preparation, physicochemical analysis and molecular modeling investigation of 2,2′-Bipyridine: β-Cyclodextrin inclusion complex in solution and solid state

• The 1:1 stoichiometry was confirmed by Benesi–Hideband double reciprocal plots.
• FT–IR, Molecular docking studies strongly confirmed the formation of inclusion complex.
• In XRD analysis, reduction of crystallinity in inclusion complex was observed.
• Life time studies shows that BPY has single and bi-exponential in water and β-CD.

Supramolecular interaction between 2,2′-Bipyridine (BPY) and β-Cyclodextrin (β-CD) has been investigated in solution and solid state. Non-covalent interaction between BPY and β-CD was studied in solution using absorption and fluorescence spectroscopy. Inclusion complex of BPY and β-CD was prepared in solid state by co-precipitation method and it was characterized using Fourier Transform Infra-red spectroscopy (FT–IR), Thermal analysis, Scanning Electron Microscopy (SEM), Powder X-ray diffractometry (XRD) and Atomic Force Microscopy (AFM). Binding constant values and 1:1 stoichiometry of the inclusion complex were calculated using Benesi–Hildebrand plots at 303 K. Using continuous variation method the 1:1 stoichiometry has been confirmed for BPY: β-CD complex. Thermodynamic parameter, ΔG of inclusion complex formation was determined and the negative value indicated that the inclusion process was an exergonic and spontaneous process. The most probable model of BPY: β-CD inclusion complex suggested by molecular docking studies was in good agreement with the results obtained by experimental methods.