A new method of analyzing and predicting physical, chemical, and biological nanoparticles activity has been developed at SUSU Laboratory for Computer Simulation of Medicinal Products. Its advantage over existing methods is in the speed of calculations: it becomes possible to study nanoparticles models which include tens of thousands of atoms. Associate Professor of SUSU Vladimir Potemkin, shared with us about his research.
“Now we can study not only nanoscale particles and their properties but also electronic characteristics of protein molecules. Simulation of protein complexes with any medication will make it possible to understand the mechanism of its therapeutic effect.”
After the process of examining the biological activity mechanism and determining how a medication interacts in protein, scientists will be able to predict biological activity of new medications by putting a new molecule into the protein.
Now the researchers are studying physical and chemical properties of nanoparticles as well as their biological activity. Forecasting carcinogenicity and toxicity of nanoparticles for the organism is one of the most important goals.
“Nanotubes allow retaining medicinal properties of substances and are also used for precise delivery. Such nanoscale capsules are called nano-elevators. Moreover, some nanocapsules (called nano-syringes) pierce the membrane of affected cells for the medication to enter them.”
The method of analysis and forecast of physical, chemical, and biological activity developed by SUSU scientists is currently being used by the online calculation site www.chemosophia.com. This source is free and has a wide range of possibilities.