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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.

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