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Text
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<a href="http://doi.org/10.1016/j.bmcl.2011.10.014" target="_blank" rel="noreferrer noopener">http://doi.org/10.1016/j.bmcl.2011.10.014</a>
Pages
7405–7411
Issue
24
Volume
21
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Title
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3D-Quantitative structure-activity relationship and docking studies of the tachykinin NK3 receptor.
Publisher
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Bioorganic & medicinal chemistry letters
Date
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2011
2011-12
Subject
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*Quantitative Structure-Activity Relationship; Binding Sites; Computer Simulation; Drug Design; Humans; Ligands; Models; Molecular; Neurokinin-3/*chemistry/metabolism; Protein Structure; Quinolines/chemistry; Receptors; Tertiary
Creator
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Geldenhuys Werner J; Simmons Mark A
Description
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The tachykinin NK(3) receptor (NK(3)R) is a novel drug target for schizophrenia and drug abuse. Since few non-peptide antagonists of this G protein-coupled receptor are available, we have initiated this study to gain a better understanding of the structure-activity relationships of NK(3) antagonist compounds. We developed a 3D comparative molecular similarity index analysis (CoMSIA) model that gave cross-validated PLS values with q(2) \textgreater0.5 which were validated using a test set. We also describe the development of a homology model of the NK(3)R. The model was then used to develop a pharmacophore for docked ligands. This pharmacophore showed two aromatic, two hydrogen donor and one acceptor/aromatic points. These data will be useful for future structure-based drug discovery of ligands for the NK(3)R.
Identifier
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<a href="http://doi.org/10.1016/j.bmcl.2011.10.014" target="_blank" rel="noreferrer noopener">10.1016/j.bmcl.2011.10.014</a>
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Article information provided for research and reference use only. All rights are retained by the journal listed under publisher and/or the creator(s).
*Quantitative Structure-Activity Relationship
2011
Binding Sites
Bioorganic & medicinal chemistry letters
Computer Simulation
Drug Design
Geldenhuys Werner J
Humans
Ligands
Models
Molecular
Neurokinin-3/*chemistry/metabolism
Protein Structure
Quinolines/chemistry
Receptors
Simmons Mark A
Tertiary