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Conception de Ligands Protéiques par Bioinformatique et Modélisation Moléculaire

Abstract : The increasing structural and functional knowledge of proteins gives us a clearer idea of how they interact. This information could be used to design new compounds, able to interact with a wide variety of interesting targets, as well as improve our comprehension of this phenomenon. This work presents the development of a new method enabling the design of protein ligands based on the transfer of a set of amino acids of a known ligand, contributing to the binding of a chosen target on a host protein, containing less than 100 residues (mini-proteins). These host proteins, able to reproduce the interaction after motif insertion, are identified in a systematic manner from the PDB. This approach has been applied to the development of new ligands of the Kv1.2 channel using the structural and functional knowledge of the interaction with the BgK toxin. Three ligands have been designed with inhibition constants in the micro molar range. Those results demonstrate the possibility of designing new ligands with a method based on the transfer of a functional motif of residues on a new scaffold which is sterically and electrostatically compatible with the interaction targeted.
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Submitted on : Friday, January 7, 2011 - 2:09:25 PM
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  • HAL Id : tel-00553476, version 1



Cedrik Magis. Conception de Ligands Protéiques par Bioinformatique et Modélisation Moléculaire. Sciences du Vivant [q-bio]. Museum national d'histoire naturelle - MNHN PARIS, 2007. Français. ⟨tel-00553476⟩



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