Theoretical study of the possibility of decamethoxin complexes with thiotriazolinе to be formed

Abstract

Over the last decade,much attention has been paid to the prevention and treatment of chronic diseases of the oral mucosa.This is primarily due to the increase in the number of patients who seek dental care for diseases of the oral muco-sa (DOM).Currently, due to the lack of special epidemiological studies, information on the pathology of the oral mucosa in the literature is almost non-existent. The etiology and pathogenesis have not been definitively elucidated. It is established that a significant role in the pathogenesis ofchronic inflammatory processes belongs to the state of the microbiocenosis of the oral mucosa.One of the most striking examples of domestic drugs of the antioxidant group is thiotriazoline, developed by the staff of the NGO “Pharmatron”, as well as specialists of the Department of Pharmaceutical Chemistry of Zaporozhye State Medical University under the leadership of professor Mazur I. A. This drug has an antioxidant and membrane-stabilizing effect.The aim. The combined use of several drugs can be complicated by the formation of their supramolecular complexes. Therefore, before the introduction of several substances in it is necessary to model the possibility of intermolecular interactions between them. For this purpose, methods of quantum chemistry are used.Material and methods.We examined the structures and energy characteristics of the complexes, formed thiotriazoline and decamethoxin, also carried out analysis and established at what temperature the formation of a substance from two active componentswas possible.Results. As a result, the probability of the formation of intermolecular hydrogen bonds is reduced, which is very well seen in the trend of interactions between acid and morpholine.Conclusions. Quantum chemical study of a two-component system consisting of thiotriazoline and decamethoxine showed that the most energetically advantageous three-component complexes have a sufficiently low interaction energy of thiotriazoline and decamethoxine. In addition, the data that are provided in the analysis of the tree diagram suggest that in the technological process in the manufacture of dosage forms, it is advisable to use a temperature not higher than 115 °С