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<a href="http://doi.org/10.1016/j.bmcl.2013.01.069" target="_blank" rel="noreferrer noopener">http://doi.org/10.1016/j.bmcl.2013.01.069</a>
Pages
1707–1711
Issue
6
Volume
23
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Title
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3D-QSAR and docking studies of pentacycloundecylamines at the sigma-1 (sigma1) receptor.
Publisher
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Bioorganic & medicinal chemistry letters
Date
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2013
2013-03
Subject
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*Quantitative Structure-Activity Relationship; Amines/*chemistry/metabolism; Aza Compounds/chemistry; Binding Sites; Kinetics; Molecular Docking Simulation; Protein Binding; Protein Structure; Receptors; sigma/*chemistry/metabolism; Tertiary
Creator
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Geldenhuys Werner J; Novotny Nicholas; Malan Sarel F; Van der Schyf Cornelis J
Description
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Pentacycloundecylamine (PCU) derived compounds have been shown to be promising lead structures for the development of novel drug candidates aimed at a variety of neurodegenerative and psychiatric diseases. Here we show for the first time a 3D quantitative structure-activity relationship (3D-QSAR) for a series of aza-PCU-derived compounds with activity at the sigma-1 (sigma1) receptor. A comparative molecular field analysis (CoMFA) model was developed with a partial least squares cross validated (q(2)) regression value of 0.6, and a non-cross validated r(2) of 0.9. The CoMFA model was effective at predicting the sigma-1 activities of a test set with an r(2) \textgreater0.7. We also describe here the docking of the PCU-derived compounds into a homology model of the sigma-1 (sigma1) receptor, which was developed to gain insight into binding of these cage compounds to the receptor. Based on docking studies we evaluated in a [(3)H]pentazocine binding assay an oxa-PCU, NGP1-01 (IC50=1.78muM) and its phenethyl derivative (IC50=1.54muM). Results from these studies can be used to develop new compounds with specific affinity for the sigma-1(sigma1) receptor.
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<a href="http://doi.org/10.1016/j.bmcl.2013.01.069" target="_blank" rel="noreferrer noopener">10.1016/j.bmcl.2013.01.069</a>
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*Quantitative Structure-Activity Relationship
2013
Amines/*chemistry/metabolism
Aza Compounds/chemistry
Binding Sites
Bioorganic & medicinal chemistry letters
Geldenhuys Werner J
Kinetics
Malan Sarel F
Molecular Docking Simulation
Novotny Nicholas
Protein Binding
Protein Structure
Receptors
sigma/*chemistry/metabolism
Tertiary
Van der Schyf Cornelis J