Reference : Three-dimensional quantitative structure-activity relationship of MT3 melatonin bindi...
Scientific journals : Article
Human health sciences : Pharmacy, pharmacology & toxicology
Engineering, computing & technology : Computer science
http://hdl.handle.net/2268/92647
Three-dimensional quantitative structure-activity relationship of MT3 melatonin binding site ligands: a comparative molecular field analysis
English
Farce, Amaury mailto [Université de Lille 2 > Faculté des Sciences Pharmaceutiques et Biologiques > Laboratoire de Chimie Thérapeutique > >]
Dilly, Sébastien [Université de Lille 2 > Faculté des Sciences Pharmaceutiques et Biologiques > Laboratoire de Chimie Thérapeutique > >]
Sabaouni, Ahmed [Université de Lille 2 > Faculté des Sciences Pharmaceutiques et Biologiques > Laboratoire de Chimie Thérapeutique > >]
Yous, Said [Université de Lille 2 > Faculté des Sciences Pharmaceutiques et Biologiques > Laboratoire de Chimie Thérapeutique > >]
Berthelot, Pascal [Université de Lille 2 > Faculté des Sciences Pharmaceutiques et Biologiques > Laboratoire de Chimie Thérapeutique > >]
Boutin, Jean A. [Institut de Recherches Servier > > > >]
Delagrange, Philippe [Institut de Recherches Servier > > > >]
Renard, Pierre [Institut de Recherches Servier > > > >]
Chavatte, Philippe mailto [Université de Lille 2 > Faculté des Sciences Pharmaceutiques et Biologiques > Laboratoire de Chimie Thérapeutique > >]
27-Mar-2007
QSAR & Combinatorial Science
WILEY-V C H VERLAG GMBH
26
7
820-827
Yes (verified by ORBi)
International
1611-020X
1611-0218
Germany
[en] CoMFA ; Melatonin ; QSAR
[en] The Three-Dimensional Quantitative Structure –Activity Relationship (3D-QSAR) approach using Comparative Molecular Field Analysis (CoMFA) was applied to a series of 39 compounds evaluated as MT3 binding site ligands. The X-ray crystal structure of MT3/quinone reductase 2 was used to obtain the putative bioactive conformation of these ligands. Five statistically significant models were obtained from the randomly constituted training sets (30 compounds) and subsequently validated with the corresponding test sets (nine compounds). The best predictive model (n=30, q2=0.608, N=3, r2=0.897, s=0.288, F=75.4) can predict inhibitory activity for a wide range of compounds and offers important structural insight into designing MT3 ligands prior to their synthesis.
Laboratoire de Chimie Thérapeutique, Université de Lille 2 ; Institut de Recherches Servier
Researchers ; Professionals ; Students
http://hdl.handle.net/2268/92647
10.1002/qsar.200630131

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