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Updated: Sep 15, 2026

Quantifying Agonist Activity at G Protein-coupled Receptors
Published on: December 26, 2011
Three-dimensional common-feature hypotheses for octopamine agonist arylethanolamines
Akinori Hirashim1, Masako Morimoto, Eiichi Kuwano
1Department of Applied Genetics and Pest Management, Faculty of Agriculture, Graduate School, Kyushu University, Fukuoka, Japan. ahirasim@agr.kyushu-u.ac.jp
Abstract:
Three-dimensional pharmacophore hypotheses were built from a set of 12 octopamine (OA) agonist arylethanolamines (AEAs). Among the 10 common-featured models generated by program catalyst/HipHop, a hypothesis including a hydrogen-bond donor (HBD) and a hydrogen-bond acceptor lipid (HBA1) features was considered to be important in evaluating the OA activity. OA mapped well onto all the HBD and HBA1 features of the hypothesis. On the other hand, for some inactive compounds, their lack of affinity is primarily due to their inability to achieve an energetically favorable conformation shared by the active compounds. Taken together, structures of a 4-OH-Ph, alpha-OH, and a primary amine are important for OA activities. The present studies on OA agonists demonstrate that an HBD and an HBA1 sites located on the molecule seem to be essential for OA activity.
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