CoMFA and CoMSIA Investigations of Dopamine D3 Receptor Ligands Leading to the Prediction, Synthesis and Evaluation of Rigidized FAUC 365 Analogues

Hübner H, Gmeiner P, Utz W (2006)

Publication Type: Journal article

Publication year: 2006

Journal

Bioorganic & Medicinal Chemistry Elsevier

Publisher: Elsevier

Book Volume: 14

Pages Range: 5898-5912

DOI: 10.1016/j.bmc.2006.05.025

Abstract

Taking advantage of our in-house experimental data on dopamine D3 receptor modulators, we have successfully established highly significant CoMFA and CoMSIA models (qcv2 = 0.82 / 0.76). These models were carefully investigated to assure their stability and predictivity (rpred2 = 0.65 / 0.61) and subsequently applied to guide experimental investigations on the synthesis and receptor binding of three conformationally restricted D3 ligands. Besides the high D3 affinity, the test compound 45, incorporating a trans-1,4-cyclohexylene partial structure, exhibited improved (∼3200-fold) selectivity over the D4 subtype. © 2006 Elsevier Ltd. All rights reserved.

Authors with CRIS profile

Harald Hübner Lehrstuhl für Pharmazeutische Chemie Peter Gmeiner Lehrstuhl für Pharmazeutische Chemie Wolfgang Utz Lehrstuhl für Lebensmittelchemie (Henriette-Schmidt-Burkhardt Lehrstuhl)

How to cite

APA:

Hübner, H., Gmeiner, P., & Utz, W. (2006). CoMFA and CoMSIA Investigations of Dopamine D3 Receptor Ligands Leading to the Prediction, Synthesis and Evaluation of Rigidized FAUC 365 Analogues. Bioorganic & Medicinal Chemistry, 14, 5898-5912. https://dx.doi.org/10.1016/j.bmc.2006.05.025

MLA:

Hübner, Harald, Peter Gmeiner, and Wolfgang Utz. "CoMFA and CoMSIA Investigations of Dopamine D3 Receptor Ligands Leading to the Prediction, Synthesis and Evaluation of Rigidized FAUC 365 Analogues." Bioorganic & Medicinal Chemistry 14 (2006): 5898-5912.

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