Abstract
The paper presents the results of a study on the preparation of water-soluble complexes of inclusions of 4- and 2-hydroxyhydrazides of benzoic acid and their hydrazones with cyclodextrins (β-CD, γ-CD) in an aqueous alcohol solution. Methods. The complexation of the obtained hydrazones with --, -, -cyclodextrins was studied in silico using molecular docking and modeling methods. Results and discussion. All the investigated hydrazones demonstrated the best value of binding affinity with β -cyclodextrin. The efficiency of binding of the studied hydrazones to cyclodectrins is provided primarily by the correspondence of the geometric parameters of the "guest" and "host" molecules, as well as the formation of intermolecular hydrogen bonds. The complexation of the studied cγ-CD hydrazones proceeds with the participation of both internal protons of the cyclodextrin cavity and those located on the outer surface of the conical cone to form mixed supramolecular complexes. The spectral and thermochemical properties of the inclusion complexes were characterized using IR, 1H, and 13C NMR spectroscopy. Conclusion. The optimal conditions proposed in the work for the encapsulation of hydrazone derivatives of benzoic acid can be used in the preparation of water-soluble forms of similar compounds.