PMID: 11931612Apr 5, 2002Paper

GBR compounds and mepyramines as cocaine abuse therapeutics: chemometric studies on selectivity using grid independent descriptors (GRIND)

Journal of Medicinal Chemistry
Paolo BenedettiM Pastor

Abstract

Cocaine is one of the most widely abused drugs in the industrial world. Substantial evidence has accumulated that the dopamine transporter (DAT) is a key target for cocaine regarding its reinforcing effects. This work describes the application of chemometric methods to a data set of 54 N(1)-benzhydryl-oxy-alkyl-N(4)-phenyl-alk(en)yl-piperazines (GBR compounds) and chemically related mepyramines as putative candidates in cocaine abuse therapy. The aim of the study is to gain insight into the structural requirements that determine the affinity of the data set molecules to the DAT and the serotonin transporter (SERT) as well as their inhibitory potency on dopamine uptake. The compounds in the dataset are described using the recently developed GRID independent descriptors (GRIND), which allow one to obtain fast three-dimensional quantitative structure-activity relationship models without the need of aligning and superimposing the structures; the results are interpreted in a convenient pharmacophoric-like fashion. In the first part of the work, the selectivity of the database molecules for DAT binding vs dopamine reuptake inhibition is investigated. In the second part, the selectivity of the compounds for DAT binding vs SERT binding...Continue Reading

Citations

Jul 21, 2006·Journal of Computer-aided Molecular Design·Kathleen M Gilbert, Carol A Venanzi
Jul 28, 2006·Trends in Biotechnology·Paolo BraiucaLucia Gardossi
May 4, 2005·Journal of Computer-aided Molecular Design·Kathleen M GilbertCarol A Venanzi
Feb 14, 2006·Journal of Computational Chemistry·Anna FiorentinoCarol A Venanzi
May 14, 2004·Journal of Medicinal Chemistry·Fabien FontaineFerran Sanz
Aug 13, 2008·Journal of Chemical Information and Modeling·Angel DuránManuel Pastor

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