Substantiation of the Possibility of Obtaining Complex Including Nimesulide with γ-CD by Computer Modeling Methods
Year: 2023
Type: article
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.
Author: Barteneva Ekaterina
Institution: Kursk State University
Language: English
Subfield: Pharmaceutical Science
Domain: Life Sciences
Open Access status: hybrid
OpenAlex ID: W4380051846