Employing state-of-the-art simulation and drug design techniques in search for the structure, mechanism and small-molecule modulators of the Cystine/Glutamate Antiporter system xc− (FWOTM983)

The so-called "Cystine/Glutamate Antiporter system xc−" (Sxc−) is part of the machinery in each of our cells. Specifically, it is responsible for (among others) the uptake of compounds needed to protect the cell from damage by oxidation. If we could control its activity by administering medicine, then this could be useful in the fight against cancer, certain afflictions of the eye, and brain diseases such as Alzheimer's, Parkinson's en Huntington's, as well as Multiple Sclerosis, epilepsy and addiction. However, the development of such medicines is hindered by the fact that little is known about the structure and mechanism of Sxc−. Accordingly, the first goal of this project is to elucidate this structure and mechanism using advanced computer simulations. Subsequently, we will use this information to make the computer propose potential medicines that may help fighting the aforementioned diseases.

Keywords:Advanced Molecular Dynamics

Disciplines:(Bio)molecular modelling and design