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Techniques de Modélisation Moléculaire appliquées à l'Etude et à l'Optimisation de Molécules Immunogènes et de Modulateurs de la Chimiorésistance.

Abstract : The aim of this work is to present molecular modeling methods applied to molecular recognition analysis and new drug design by two approaches: structure base design or ligand based design.
In the first part, knowledge-based homology modeling of protein structure by Blundell, implemented in Sybyl-Composer, and docking method by Morris, implemented in Autodock3, are described and applied to study molecular recognition mechanisms of a polysaccharidic antigen of Shigella flexneri 5a and peptides mimics by human protective antibody : IgA I3.
In the second part, statistical analysis of CoMSIA molecular interaction field descriptors and validation methods of resulting models are described and used to build three dimensional quantitative structure activity relationship models of 27 flavonoïd compounds modulators of ABCG2 transporter (BCRP), a protein involved in multidrug resistance capability developed by tumour cells. Designing new bioactive drugs was possible using the most statistically reliable and performing models built.
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https://tel.archives-ouvertes.fr/tel-00289767
Contributor : Antoine Fortuné <>
Submitted on : Monday, June 23, 2008 - 3:24:11 PM
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Antoine Fortuné. Techniques de Modélisation Moléculaire appliquées à l'Etude et à l'Optimisation de Molécules Immunogènes et de Modulateurs de la Chimiorésistance.. Médicaments. Université Joseph-Fourier - Grenoble I, 2006. Français. ⟨tel-00289767⟩

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