In
this study, umbelliferone and α-cyclodextrin host molecules
have been mixed up through a coprecipitation method to prepare a supramolecular
complex to provide physical insights into the formation and stability
of the inclusion complex (IC). The prepared hybrid was characterized
by 1H nuclear magnetic resonance (1H NMR), Fourier
transform infrared (FTIR) spectroscopy, electrospray ionization (ESI)
mass spectrometry, DSC, and fluorescence spectroscopic studies. Job’s
plot provides a stoichiometric ratio of 1:1 and the Benesi–Hildebrand
double reciprocal plot gives binding constant values using fluorescence
spectroscopic titrations and the ESI mass data support the experimental
observations. The results of molecular modeling were systematically
analyzed to validate the inclusion complexation. In preliminary computational
screening, α-cyclodextrin IC of umbelliferone was found to be
quite stable based on the docking score, binding free energies, and
dynamic simulations. In addition, the results obtained from 1H NMR and FTIR spectroscopy studies supported the inclusion complexation
phenomenon. The results obtained from computational studies were found
to be consistent with the experimental data to ascertain the encapsulation
of umbelliferone into α-cyclodextrin.