Abstract

The problem of host-guest complexation based on cyclodextrin is a relevant area for research. These unique compounds have a number of features that allow improving a large number of biologically active substances known all over the world. Our work is a genuine experiment on the inclusion of a nimesulide molecule in the hydrophobic cavity of γ-cyclodextrin. The method of obtaining was selected individually, taking into account all factors affecting the process of complex formation. The obtained compound was analyzed using instrumental methods. In terms of theoretical approach, a powerful set of modern computational chemistry tools implemented in the Gaussian 16 software package was used. This method allows us to use not only semiempirical methods, but also the restricted Hartree-Fock method and the hybrid density functional-B3LYP method for calculations. The calculations were performed in the valence-split 6-31G basis set, which was complicated by adding polarization and diffusion functions as needed. The possible geometry of the γ-CD inclusion complex with nimesulide was predicted in various ways. In the field of supramolecular chemistry, there are not many works devoted to the synthesis of inclusion complexes with natural polymers-cyclodextrins.

Keywords:Inclusion complexes; Computer modeling; Geometry of active molecules; Nimesulide; Cyclodextrins

Abbreviations:BAS: Biologically Active Substance; CD: Cyclodextrin; γ-CD: Gamma-Cyclodextrin; RHF: Hartree-Fock Method; B3LYP: Density Functional Method