Scientists at South Ural State University (SUSU) investigated a horseshoe-shaped molecule used in the creation of medicines. A graphic abstract of the molecule was placed on the cover of a journal in which scientists shared the results of their research.
The graphic abstract created by SUSU scientists was placed on the cover of the highly rated Journal of Physical Chemistry A (Q2). The abstract relates to the study of organic molecules of the podands class, which act as chiral inducers (chirality is the property of a molecule not coinciding with its mirror image) in the reactions of organic synthesis of medicines. The active conformation of the podand molecule resembles a horseshoe; this shape provides a "correct" approach of the reagents to each other.
The study involved employees of the International Laboratory for Multiscale Modelling of Polyfunctional Compounds at SUSU and the I.Ya. Postovsky Institute of Organic Synthesis at the Ural Branch of the Russian Academy of Sciences, with which SUSU previously concluded a cooperation agreement. SUSU postgraduate student, laboratory research engineer Olga Borodina, managed to prove that the podand molecule retains its horseshoe shape.
"Our colleagues conducted a huge number of syntheses, and a solid number of spectra captured on modern equipment were deciphered. With such a supply of scrupulous and thoroughly verified experimental data, we, as theoretical chemists, were able to build a reliable computer model of the reaction mixture and analyse the results of the molecular dynamics of the solution consisting of a large number of varying components. We hope that the found horseshoe will bring real happiness to those who can improve their health with affordable and reliable medicines," said Ekaterina Bartashevich, Head of the Laboratory for Multiscale Modelling of Multicomponent Functional Materials, Doctor of Sciences (Chemistry).
The simulations were carried out with the participation of the Head of the Laboratory for Multiscale Modelling of Polyfunctional Compounds, Professor Artem Masunov (University of Central Florida, USA) and senior researcher Gennady Makarov.
The identified podand conformations can be used as starting structures to model reaction mechanisms and predict new promising inducers. The molecules will be used to assemble pharmacologically relevant compounds, including tuberculostatic drugs and promising compounds with antitumor activity.
South Ural State University (SUSU) is a university of digital transformations, where innovative research is conducted in most of the priority fields of science and technology development. In accordance with the strategy of scientific and technological development of the Russian Federation, the university is focused on the development of big scientific interdisciplinary projects in the field of digital industry, materials science, and ecology. In the Year of Science and Technology, it will take part in the competition under the Priority-2030 program. The university acts as a regional project office of the World-class Ural Interregional Research and Education Centre (UIREC).