The facts et the project
How can we make sure that a therapeutic molecule reaches its target unhindered? This is an important issue for the pharmaceutical industry because sometimes molecules that have been successfully tested in-vitro fail in-vivo to cross the barrier formed by the membrane of their target cells.
In facilitating this passage, there are various options, such as the encapsulation of the therapeutic agent in a “molecular shuttle” that can cross the membrane and then release the agent inside the cell. Numerical simulation makes it possible to explore the physical phenomena involved at the atomic level in order to improve existing processes or to test new ones such as the use of ultra-sounds applied to membranous transport.
This was the original work carried out by Christophe Chipot, researcher at Université de Lorraine and currently working in the United States: Gaining passage through the membrane by means of nano-bubbles generated by ultra-sound. These so-called cavitation bubbles are formed on the surface of the membrane: They are unstable and eventually implode releasing a large amount of energy, causing a deformation of the membrane and the temporary opening of a “canal” allowing the drug to enter.
The challenge for the process, known as sonoporation, is controlling the bubbles. The simulations carried out using 280,000 hours on GENCI’s Jade computer at Cines allowed the “tracking” of the implosion of a bubble and the measuring of the impact according to its size, itself determined by the ultra-sound frequency applied. A further step towards ever more effective treatments.