Abstract
Contemporary scientific inquiry has underscored the tremendous potential inherent in natural substances and their semi-synthetic counterparts, emphasizing their pivotal role as a basis for the development of innovative drug candidates, poised to cater to an expansive array of biological and pharmacological requirements. In this pursuit, the focal point of our investigation centers on the elucidation of the chemical structures and conformations of betulonic acid within various solvent environments. Understanding these structural intricacies stands as a critical milestone in the rational design of betulonic acid derivatives tailored for medical applications. To study this issue, quantum chemical calculations were performed at the atomistic level using the PM6 method in the GAMESS software package. The outcomes of our rigorous study unveiled noteworthy transformations in the chemical structures and conformations of betulonic acid as a direct response to shifts in solvent types. These quantum chemical insights offer a profound glimpse into the dynamic nature of betulonic acid, providing important guidance for their bespoke design within the realm of medicine. This study provides a scientific basis for further development of research on betulonic acid and its derivatives. By uncovering the interaction between chemical structure and solvent dynamics, our study lays a scientific foundation for the rational design of new betulonic acid derivatives. The results obtained may facilitate the further development of new betulonic acid derivatives and be used in the search for promising compounds for medical use. The practical significance of the study is that the obtained results can be used in the rational design of new betulonic acid derivatives and the prediction of their properties, which is of interest for further research in the field of medicinal chemistry and drug development.