Molecular modelling and conformational analysis of a GABAB antagonist.
Crystallographic database studies and molecular dynamics simulations in different media have enabled us to sample the conformational space of a GABAB antagonist. As a result, we have defined a pharmacophoric pattern for GABAB antagonists. This study has led us to compare the conformational preferences deduced from database studies and molecular dynamics simulations. The influence of the medium on the conformations has also been investigated.
Pirard
B
B
Laboratoire de Chimie Moléculaire Structurale, Facultés, Universitaires Notre-Dame de la Paix, Namur, Belgium.
Durant
F
F
D001418:Baclofen / Q000031:analogs & derivatives / Q000737:chemistry; D003198:Computer Simulation; D003461:Crystallography; D016208:Databases, Factual; D018755:GABA Agonists / Q000737:chemistry; D018756:GABA Antagonists / Q000737:chemistry*; D058788:GABA-B Receptor Antagonists; D008958:Models, Molecular; D008968:Molecular Conformation; D013816:Thermodynamics
D018755:GABA Agonists; D018756:GABA Antagonists; D058788:GABA-B Receptor Antagonists; D001418:Baclofen