During the study, a molecular system was modeled: nimesulide, β-cyclodextrin, inclusion complex. The use of the Gaussian 16 software package allowed to optimize geometry and determine the thermochemical characteristics of molecular systems without considering solvent. And also in water media, accounted for by the polarized continuum model (PCM).

To confirm the accuracy of the geometry of the β-cyclodextrin molecule, a structural alignment of 46 β-cyclodextrin molecules, accessible by a corresponding search query in the RCSB database, was performed. The RSMD values of carbon and oxygen atom deviations, as well as the total number of atoms levelled were calculated. This calculation showed a complete conformational coincidence of the designed by us β-cyclodextrin structure with the RCSB database structures. This ensures the correct approach to subsequent calculations involving this structure.

Quantum-mechanical modeling of the relationship was carried out in several stages with a gradual complexity of the basic set. Using the hybrid method of functional density B3LYP and 6-31G(d). At the end of the calculation stage, on the surface of the studied complex, the potential energy of several minimal elements is detected, This means that there are several conformational forms of the molecular system with different likely.

The change in potential energies of the investigated compounds, caused by application to optimized in vacuum molecules of the PCM model, allowed to determine values of the solvatization energies. The greater magnitude of these values in the complex under consideration indicates its better solubility in water compared to nimesulide.