Éttudes des diifffférrenttes modes d’’iintterracttiions enttrre Prrottéiines humaiines Tyrrosiine Phosphattases ((PTP1B)) ett une nouvelllle cllasse des iinhiibiitteurrs :: Apprroche de dockiing ett ADME..

Abstract

Molecular docking is a technique allowing the positioning of a ligand in the active site of the enzyme through different types of non-covalent interactions (hydrogen, steric, V.d.W ...). These interactions make it possible to search for the best conformations (poses) of the ligand within the active site in order to cause an inhibition of the studied target, for that the different tools of the molecular modeling are used to carry out this work: Molecular Mechanics, Semi - Empirical, Molecular Docking and ADME. We are particularly based on three parameters: Energy Mol Dock Score, non-covalent interactions (hydrogen and steric) as well as the Lipinski rule. Finally, the purpose of our study is to identify new ligands that have better inhibition. According to the results obtained, the ligands L20, L21 have the best inhibition of the enzyme PTP1B, and subsequently they will probably be the best inhibitors.