Normal mode analysis as a prerequisite for drug design: application to matrix metalloproteinases inhibitors.

Date publication

octobre 2006

Auteurs

Membres identifiés du Cancéropôle Est :
Pr DAUCHEZ Manuel

Tous les auteurs :
Floquet N, Marechal JD, Badet-Denisot MA, Robert CH, Dauchez M, Perahia D

Lien Pubmed

https://www.ncbi.nlm.nih.gov/pubmed/16962102

Résumé

We demonstrate the utility of normal mode analysis in correctly predicting the binding modes of inhibitors in the active sites of matrix metalloproteinases (MMPs). We show the accuracy in predicting the positions of MMP-3 inhibitors is strongly dependent on which structure is used as the target, especially when it has been energy minimized. This dependency can be overcome by using intermediate structures generated along one of the normal modes previously calculated for a given target. These results may be of prime importance for further in silico drug discovery.

Référence

FEBS Lett. 2006 Oct 2;580(22):5130-6