TY - JOUR
T1 - Structural and Electronic Analysis of Peripheral Benzodiazepine Ligands
T2 - Description of the Pharmacophoric Elements for their Receptors
AU - Georges, Guy
AU - Vercauteren, Daniel
AU - Vanderveken, Didier
AU - Horion, Rudi
AU - Evrard, Guy
AU - Fripiat, Joseph
AU - André, Jean-Marie
AU - Durant, François
N1 - Publication code : **RES. ACAD.
PY - 1990
Y1 - 1990
N2 - In order to understand the interaction mode of benzodiazepine ligands with their peripheral binding sites, the structural and electronic properties of a benzodiazepine Ro 5-4864, Alpidem, PK 11195, and some analogs are characterized at the ab initio molecular orbital level. Conformational and electronic data, with a particular emphasis on electrostatic aspects, i.e., molecular electrostatic potentials, Mulliken atomic charges, and potential-derived charges, are used as input within molecular superimpositions to elaborate the pharmacophoric elements for the peripheral benzodiazepine ligands. A putative three-dimensional (3-D) steric and electronic model is proposed.
AB - In order to understand the interaction mode of benzodiazepine ligands with their peripheral binding sites, the structural and electronic properties of a benzodiazepine Ro 5-4864, Alpidem, PK 11195, and some analogs are characterized at the ab initio molecular orbital level. Conformational and electronic data, with a particular emphasis on electrostatic aspects, i.e., molecular electrostatic potentials, Mulliken atomic charges, and potential-derived charges, are used as input within molecular superimpositions to elaborate the pharmacophoric elements for the peripheral benzodiazepine ligands. A putative three-dimensional (3-D) steric and electronic model is proposed.
U2 - 10.1002/qua.560381705
DO - 10.1002/qua.560381705
M3 - Article
SN - 0020-7608
VL - 38
SP - 1
EP - 25
JO - International Journal of Quantum Chemistry
JF - International Journal of Quantum Chemistry
IS - S17
ER -