Researchers from the Moscow Institute of Physics and Technology (MIPT) have conducted extensive computer simulations of the process by which a sucrose molecule – common table sugar – changes its shape in water. “The behavior of sugar molecules in water plays a key role in biochemical processes, the food industry, and pharmacology,” the MIPT press service said, explaining the study’s relevance. “The results, published in The Journal of Chemical Physics, will help better understand the behavior of carbohydrates in biological systems and in the development of new drugs and materials.”
“Most previous studies focused on dilute solutions and short trajectories, which limited the understanding of conformational dynamics (changes in a molecule’s spatial structure),” said Vladimir Deshchenya, a postgraduate student at MIPT’s Department of Computational Physics for Condensed Matter and Living Systems. “We studied it on a microsecond scale in molecular simulations.”
The high-precision modeling tracked rare changes in the sucrose structure. The physicists found that sucrose molecules exist in solutions in three distinct configurations, the most stable of which resembles the way sucrose is “packed” inside solid sugar crystals. They also showed that the sucrose molecule’s geometry does not depend on its concentration in water, but the lifetime of each of the three stable configurations is longer in more concentrated solutions.
“Understanding sucrose behavior in solutions will help improve the design of drugs based on carbohydrate structures,” the institute summarized. “The revealed mechanism will also help optimize the production of sugar-based biomaterials and develop more accurate computer modeling methods for other carbohydrates.”
In August, MIPT launched a facility for developing the synthesis of active pharmaceutical ingredients – for both generics and innovative drugs. The university described the launch of the Tsekh (Workshop) cluster as “a logical response to the demands of the developing domestic pharmaceutical industry,” namely the need to localize the production of active substances. As MIPT noted, collaborations between pharma companies and research groups will enable full-scale projects to create innovative Russian drugs.
