Receptor-Based 3D QSAR Analysis of Serotonin 5-HT1D Receptor Agonists

[img]PDF - Authorized users only
Language: English
406Kb
Title:Receptor-Based 3D QSAR Analysis of Serotonin 5-HT1D Receptor Agonists
Creators:
Terzioglu, Nalan
Höltje, Hans-Dieter
Journal or Publication Title:
Collection of Czechoslovak Chemical Communications, 70, 9, pp. 1482-1492
Uncontrolled Keywords:3D QSAR, Molecular modeling, Azoles, 5-Hydroxytryptamine, GRID/GOLPE, Indoles, Serotonin 5-HT<sub>1D</sub> receptor agonist, Triptans

Abstract

A three-dimensional quantitative structure-activity relationship study (3D QSAR) has been successfully applied to explain the binding affinities for the serotonin 5-HT<sub>1D</sub> receptor of a triptan series. The paper describes the development of a receptor-based 3D QSAR model of some known agonists and recently developed triptans on the 5-HT<sub>1D</sub> serotonergic receptor, showing a significant correlation between predicted and experimentally measured binding affinity (pIC<sub>50</sub>). The pIC<sub>50</sub> values of these agonists are in the range from 5.40 to 9.50. The ligand alignment obtained from dynamic simulations was taken as basis for a 3D QSAR analysis applying the GRID/GOLPE program. 3D QSAR analysis of the ligands resulted in a model of high quality (<i>r</i><sup>2</sup> = 0.9895, <i>q</i><sup>2</sup><sub>LOO</sub> = 0.7854). This is an excellent result and proves both the validity of the proposed pharmacophore and the predictive quality of the 3D QSAR model for the triptan series of serotonin 5-HT<sub>1D</sub> receptor agonists. <p>

Title:Receptor-Based 3D QSAR Analysis of Serotonin 5-HT1D Receptor Agonists
Creators:
Terzioglu, Nalan
Höltje, Hans-Dieter
Uncontrolled Keywords:3D QSAR, Molecular modeling, Azoles, 5-Hydroxytryptamine, GRID/GOLPE, Indoles, Serotonin 5-HT<sub>1D</sub> receptor agonist, Triptans
Divisions:Life and Chemical Sciences > Institute of Organic Chemistry and Biochemistry > Collection of Czechoslovak Chemical Communications
Journal or Publication Title:Collection of Czechoslovak Chemical Communications
Volume:70
Number:9
Page Range:pp. 1482-1492
ISSN:0010-0765
E-ISSN:1212-6950
Publisher:Institute of Organic Chemistry and Biochemistry
Related URLs:
URLURL Type
http://dx.doi.org/10.1135/cccc20051482UNSPECIFIED
ID Code:2424
Item Type:Article
Deposited On:06 Feb 2009 17:18
Last Modified:06 Feb 2009 16:18

Citation

Terzioglu, Nalan; Höltje, Hans-Dieter (2005) Receptor-Based 3D QSAR Analysis of Serotonin 5-HT1D Receptor Agonists. Collection of Czechoslovak Chemical Communications, 70 (9). pp. 1482-1492. ISSN 0010-0765

Repository Staff Only: item control page