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Peptidomimetic inhibitors

As protein-protein interactions (PPIs) are involved in many physiopathological processes, searching for PPIs inhibitors is a promising but challenging strategy in drug design. As part of the FLUOPEPIT team, the molecular modeling group develops and applies computational methods to design and study peptides and peptidomimetics that (i) would likely bind a targeted protein-protein interface with high affinity and (ii) would have good proteolytic stability and membrane permeability. Our strategy for this purpose is a fragment-based approach that identify the optimal sequences of cyclic peptides for binding a specific protein surface. Furthermore, we use enhanced molecular dynamics simulations to characterize conformational ensembles of various (cyclic, fluorinated, aza… ) peptidomimetics and their membrane permeability.