Molecular properties of psychopharmacological drugs determining non-competitive inhibition of 5-HT3A receptors

European Journal of Medicinal Chemistry
2009.0

Abstract

We developed a structure-property-activity relationship (SPAR)-model for psychopharmacological drugs acting as non-competitive 5-HT(3A) receptor antagonists by using a decision-tree learner provided by the RapidMiner machine learning tool. A single molecular descriptor, namely the molecular dipole moment per molecular weight (mu/MW), predicts whether or not a substance non-competitively antagonizes 5-HT-induced Na(+) currents. A low mu/MW is compatible with drug-cumulation in apolar lipid rafts. This study confirms that size-intensive descriptors allow the development of compact SPAR models.

Knowledge Graph

Similar Paper

Molecular properties of psychopharmacological drugs determining non-competitive inhibition of 5-HT3A receptors
European Journal of Medicinal Chemistry 2009.0
Graphics computer-aided receptor mapping as a predictive tool for drug design: development of potent, selective, and stereospecific ligands for the 5-HT1A receptor
Journal of Medicinal Chemistry 1988.0
Conformation-activity relationship study of 5-HT3 receptor antagonists and a definition of a model for this receptor site
Journal of Medicinal Chemistry 1990.0
Binding of Arylpiperazines, (Aryloxy)propanolamines, and Tetrahydropyridylindoles to the 5-HT<sub>1A</sub> Receptor:  Contribution of the Molecular Lipophilicity Potential to Three-Dimensional Quantitative Structure−Affinity Relationship Models
Journal of Medicinal Chemistry 1996.0
Novel, Potent, and Selective 5-HT3 Receptor Antagonists Based on the Arylpiperazine Skeleton: Synthesis, Structure, Biological Activity, and Comparative Molecular Field Analysis Studies
Journal of Medicinal Chemistry 1995.0
3D-QSAR studies of 2,2-diphenylpropionates to aid discovery of novel potent muscarinic antagonists
Bioorganic &amp; Medicinal Chemistry 2009.0
Quantitative Analysis of the Structural Requirements for Blockade of the N-Methyl-<scp>d</scp>-aspartate Receptor at the Phencyclidine Binding Site
Journal of Medicinal Chemistry 1998.0
Pharmacophore models based studies on the affinity and selectivity toward 5-HT1A with reference to α1-adrenergic receptors among arylpiperazine derivatives of phenytoin
Bioorganic &amp; Medicinal Chemistry 2011.0
Novel Potent and Selective Central 5-HT<sub>3</sub> Receptor Ligands Provided with Different Intrinsic Efficacy. 1. Mapping the Central 5-HT<sub>3</sub> Receptor Binding Site by Arylpiperazine Derivatives
Journal of Medicinal Chemistry 1998.0
Synthesis, Molecular Modeling Studies, and Pharmacological Activity of Selective A<sub>1</sub>Receptor Antagonists
Journal of Medicinal Chemistry 2002.0