This work investigates the inclusion of the nimesulide molecule into the beta- and gamma- cyclodextrin cavity and explores the application of molecular modelling for the purposes of proving the host-guest complexation process.

The experiment was carried out according to the author's method, based on the main methods for obtaining clathrate complexes. To confirm the structural features of the complexes, a set of physicochemical methods of analysis was used. It was decided that the focus will be on figuring out the possibility applying computer modeling. The characteristics of the molecular systems under study were calculated using the «Gaussian 09W» software package. The functionality of this software package allowed us to apply both the restricted Hartree-Fock method - RHF, and the hybrid density functional method - B3LYP. The-31G split-valence basis set was utilized for all subsequent calculations , to quantify the influence of the additional polarization and diffuse functions on the calculations. Using computational chemistry, the structures of γ-, β- cyclodextrin, nimesulide, and surface complex compounds were constructed and optimized. The possible structures of nimesulide inclusion complexes with β-, γ-cyclodextrin were also designed. The results obtained will influence the evaluation of the possibility of obtaining the clathrate complex.

The crystal structure of the nimesulide inclusion complex obtained by us with γ-cyclodextrin was experimentally confirmed by X-ray diffraction analysis. To date, not many works are known to utilize these molecular modeling techniques in the field of supramolecular chemistry based on an independently synthesized inclusion complex.