Use of nuclear magnetic resonance to design ligands to...

G - Physics – 01 – N

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G01N 24/08 (2006.01) G06F 19/16 (2011.01) G01N 33/53 (2006.01) G01N 33/58 (2006.01) G01R 33/465 (2006.01)

Patent

CA 2237336

The present invention provides a process of designing compounds which bind to a specific target molecule. The process includes the steps of a) identifying a first ligand to the target molecule using two-dimensional 15N/1H NMR correlation spectroscopy; b) identifying a second ligand to the target molecule using two-dimensional 15N/1H NMR correlation spectroscopy; c) forming a ternary complex by binding the first and second ligands to the target molecule; d) determining the three-dimensional structure of the ternary complex and thus the spatial orientation of the first and second ligands on the target molecule; and e) linking the first and second ligands to form the drug, wherein the spatial orientation of step (d) is maintained.

L'invention concerne un procédé pour désigner des composés qui se lient à une molécule cible spécifique. Ce procédé consiste a) à identifier un premier ligand qui se lie à une molécule cible, par spectroscopie RMN à corrélation bidimensionnelle ?15¿N/?1¿H; b) à identifier un second ligand qui se lie à une molécule cible, par spectroscopie RMN à corrélation bidimensionnelle ?15¿N/?1¿H; c) à former un complexe ternaire en liant le premier et le second ligand à la molécule cible; d) à déterminer la structure tridimensionnelle du complexe ternaire et par conséquent l'orientation spatiale du premier et du second ligand sur la molécule cible; et e) à lier le premier et le second ligand pour former le médicament, tout en conservant l'orientation spatiale de l'étape d).

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