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Interaction of arylpiperazine ligands with the hydrophobic part of the 5-HT1A receptor binding site

A flexible docking of a series of arylpiperazine derivatives with structurally different aryl part to the binding site of a model of human 5-HT1A receptor was exercised. The influence of structure and hydrophobic properties of aryl moiety on binding affinities was discussed and a model for ligand bi...

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Published in:	Bioorganic & medicinal chemistry 2006-05, Vol.14 (9), p.2994-3001
Main Authors:	ZLATOVIE, Mario V, SUKALOVIE, Vladimir V, SCHNEIDER, Christoph, ROGLIE, Goran M
Format:	Article
Language:	English
Subjects:	Amino Acids - chemistry Binding Sites Biological and medical sciences Hydrophobic and Hydrophilic Interactions Ligands Medical sciences Models, Molecular Neuropharmacology Neurotransmitters. Neurotransmission. Receptors Pharmacology. Drug treatments Piperazines - chemistry Piperazines - pharmacology Protein Structure, Tertiary Receptor, Serotonin, 5-HT1A - chemistry Receptor, Serotonin, 5-HT1A - metabolism Serotoninergic system Static Electricity Structure-Activity Relationship
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description	A flexible docking of a series of arylpiperazine derivatives with structurally different aryl part to the binding site of a model of human 5-HT1A receptor was exercised. The influence of structure and hydrophobic properties of aryl moiety on binding affinities was discussed and a model for ligand binding in the hydrophobic part of the binding site was proposed.
doi_str_mv	10.1016/j.bmc.2005.12.023
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subjects	Amino Acids - chemistry Binding Sites Biological and medical sciences Hydrophobic and Hydrophilic Interactions Ligands Medical sciences Models, Molecular Neuropharmacology Neurotransmitters. Neurotransmission. Receptors Pharmacology. Drug treatments Piperazines - chemistry Piperazines - pharmacology Protein Structure, Tertiary Receptor, Serotonin, 5-HT1A - chemistry Receptor, Serotonin, 5-HT1A - metabolism Serotoninergic system Static Electricity Structure-Activity Relationship
title	Interaction of arylpiperazine ligands with the hydrophobic part of the 5-HT1A receptor binding site
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