Methods for designing parp inhibitors and uses thereof

Details Methods for designing parp inhibitors and uses thereof Methods for designing parp inhibitors and uses thereof

C - Chemistry, Metallurgy

07

D

C07D 405/10 (2006.01) G06F 19/12 (2011.01) A61K 31/352 (2006.01) A61K 31/4025 (2006.01) A61K 31/4178 (2006.01) A61K 31/4433 (2006.01) A61K 31/496 (2006.01) C07D 311/14 (2006.01) G01N 33/48 (2006.01) G01N 33/53 (2006.01)

Patent

CA 2662335

The present invention relates to a computer-assisted method of a designing of a PARP inhibitor comprising: a) determining an interaction between a candidate PARP protein and a known PARP inhibitor by evaluating a binding of the PARP protein to the known PARP inhibitor; b) based on the interaction, designing a candidate PARP inhibitor; c) determining an interaction between the PARP protein and the candidate PARP inhibitor by evaluating a binding of the PARP protein to the candidate PARP inhibitor; and d) concluding that the candidate PARP inhibitor inhibits the PARP protein wherein the conclusion is based on the interaction of step c). The invention also provides methods for treatment of diseases with the candidate PARP inhibitors.

La présente invention concerne un procédé assisté par ordinateur de conception d'un inhibiteur de PARP comprenant : a) la détermination d'une interaction entre une protéine PARP candidate et un inhibiteur de PARP connu en évaluant une liaison de la protéine PARP à l'inhibiteur de PARP connu ; b) selon l'interaction, la conception d'un inhibiteur de PARP candidat ; c) la détermination d'une interaction entre la protéine PARP et l'inhibiteur de PARP candidat en évaluant une liaison entre la protéine PARP et l'inhibiteur de PARP candidat ; et d) la conclusion que l'inhibiteur de PARP candidat inhibe la protéine PARP, ladite conclusion étant fondée sur l'interaction de l'étape c). L'invention concerne également des procédés de traitement de maladies avec les inhibiteurs de PARP candidats.

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