Thesis title: Computational approaches for the rational design of Inflammasome inhibitors.

Thesis outline:
My project aims to deeply study the NLRP3 inflammasome in order to unveil its mechanism of activation and to identify new potential inhibitors. In detail, a multiple computational approach will be used with the combination of different techniques, including supervised and unsupervised molecular dynamics simulations, molecular docking, as well as pharmacophore and chemoinformatic approaches. The computational investigation is the core of the project, leading to the validation of model systems, subsequently applied for rational drug design. The output of such an approach will be the identification/design of new hit compounds actives on inflammasome targets.

Supervisor & Co-Mentor: Thierry Langer (Universitiy of Vienna), Ugo Perricone (Fondazione RiMED, Palermo, Italy)