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Internet Electronic Journal of Molecular Design - IEJMD, ISSN 1538-6414, CODEN IEJMAT
ABSTRACT - Internet Electron. J. Mol. Des. January 2002, Volume 1, Number 1, 37-51

Three-dimensional Pharmacophore Hypotheses of Octopamine Receptor Responsible for the Inhibition of Sex-pheromone Production in Plodia interpunctella
Akinori Hirashima, Tomohiko Eiraku, Eiichi Kuwano, Eiji Taniguchi, and Morifusa Eto
Internet Electron. J. Mol. Des. 2002, 1, 37-51

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Abstract:
Our interest in octopaminergic agonists was aroused by the results of QSAR study using various physicochemical parameters as descriptors or receptor surface models. Furthermore, molecular modeling and conformational analysis were performed in Catalyst/Hypo to gain a better knowledge of the interactions between octopaminergic antagonists and OAR3 in order to understand identification of the conformations required for binding activity. All experiments were conducted on a Silicon Graphics O2, running under the IRIX 6.5 operating system. Hypotheses generation and its functionality is available as part of Molecular Simulations Incorporated's Catalyst/Hypo modeling environment. Molecules were edited using the Catalyst 2D/3D visualizer. Three-dimensional pharmacophore hypotheses were built from a set of 14 octopamine (OA) agonists responsible for the inhibition of sex-pheromone production in Plodia interpunctella. Among the ten chemical-featured models generated by program Catalyst/Hypo, hypotheses including hydrogen-bond acceptor (HBA), hydrophobic (Hp), hydrophobic aromatic (HpAr), and hydrophobic aliphatic (HpAl) features were considered to be important and predictive in evaluating OA agonists. An HBA and four hydrophobic features are the minimum components of an effective OA agonistic binding hypothesis, which resembles the results of binding activity to locust OAR3. Active agonists mapped well onto all the features of the hypothesis such as HBA, Hp, HpAr, and HpAl features. On the other hand, inactive compounds lacking binding affinity were shown to be poorly capable of achieving an energetically favorable conformation shared by the active molecules in order to fit the 3D chemical feature pharmacophore models.

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