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Internet Electronic Journal of Molecular Design - IEJMD, ISSN 1538-6414, CODEN IEJMAT
ABSTRACT - Internet Electron. J. Mol. Des. August 2003, Volume 2, Number 8, 511-526

Three-Dimensional Molecular Field Analyses of Agonists for Tyramine Receptor which Inhibit Sex-Pheromone Production in Plodia interpunctella
Akinori Hirashima, Tomohiko Eiraku, Eiichi Kuwano, and Morifusa Eto
Internet Electron. J. Mol. Des. 2003, 2, 511-526

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Abstract:
In drug discovery, it is common to have measured activity data for a set of compounds acting upon a particular protein but not to have knowledge of the three-dimensional structure of the protein active site. In the absence of such three-dimensional information, one can attempt to build a hypothetical model of the receptor site that can provide insight about receptor-site characteristics. Such an analysis is known as a molecular-field analysis (MFA), which provides compact and quantitative descriptors which capture three-dimensional information about a putative receptor site. Several compounds were tested for inhibitory specificity using a modified radiochemical bioassay to monitor de novo pheromone production in Plodia interpunctella. All computational experiments were conducted with Cerius2 3.8 quantitative structure-activity relationship (QSAR) environment on a Silicon Graphics O2, running under the IRIX 6.5 operating system. Multiple conformations of each molecule were generated using the Boltzmann jump as a conformational search method. An MFA was generated from the 28 agonists for tyramine (TA) receptor which inhibited sex-pheromone production in P. interpunctella. 2-(Substituted benzylthio)-2-oxazoline (SBO) 2 had the highest potency, followed by SBO derivative 6 and 3, substituted with 3-CH3, 4-CH3, and 3-CF3, respectively, in inhibition of de novo pheromone production. The predictive character of the QSAR was further assessed using 4 agonists for TA receptor as test molecules. The result may imply that the process of calculating an MFA treats the structures reasonably. The MFA could provide useful information in the characterization and differentiation of TA receptor. It may help to point the way towards developing extremely potent and relatively specific TA ligands, leading to potential insecticides, although further research on the comparison of the 3D QSAR is necessary.

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