3D-Quantitative structure-activity relationship and docking studies of the tachykinin NK3 receptor.

Title

3D-Quantitative structure-activity relationship and docking studies of the tachykinin NK3 receptor.

Creator

Geldenhuys Werner J; Simmons Mark A

Publisher

Bioorganic & medicinal chemistry letters

Date

2011
2011-12

Description

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.

Subject

*Quantitative Structure-Activity Relationship; Binding Sites; Computer Simulation; Drug Design; Humans; Ligands; Models; Molecular; Neurokinin-3/*chemistry/metabolism; Protein Structure; Quinolines/chemistry; Receptors; Tertiary

Rights

Article information provided for research and reference use only. All rights are retained by the journal listed under publisher and/or the creator(s).

Pages

7405–7411

Issue

24

Volume

21

Citation

Geldenhuys Werner J; Simmons Mark A, “3D-Quantitative structure-activity relationship and docking studies of the tachykinin NK3 receptor.,” NEOMED Bibliography Database, accessed June 18, 2021, https://neomed.omeka.net/items/show/3495.

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