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Bioorg Med Chem

Title:		Three-dimensional pharmacophore hypotheses of octopamine/tyramine agonists which inhibit [1-14C]acetate incorporation in Plodia interpunctella
Author(s):		Hirashima A; Eiraku T; Shigeta Y; Kuwano E;
Address:		"Division of Bioresource and Bioenvironmental Sciences, Graduate School, Kyushu University, Fukuoka 812-8581, Japan. ahirasim@agr.kyushu-u.ac.jp"
Journal Title:		Bioorg Med Chem
Year:		2003
Volume:		11
Issue:		1
Page Number:		95 - 103
DOI:		10.1016/s0968-0896(02)00320-6
ISSN/ISBN:		0968-0896 (Print) 0968-0896 (Linking)
Abstract:		"Three-dimensional pharmacophore hypotheses were built from a set of 36 octopamine (OA)/tyramine (TA) agonists responsible for the inhibition of sex-pheromone production in Plodia interpunctella. Among the ten chemical-featured models generated by a program Catalyst/Hypo, hypotheses including hydrogen-bond acceptor (HBA), hydrogen-bond acceptor aliphatic (HBAl), hydrophobic (Hp), hydrophobic aromatic (HpAr) and hydrophobic aliphatic (HpAl) features were considered to be important and predictive in evaluating OA/TA agonists. Active agonists mapped well onto all the features of the hypothesis such as HBA, HBAl, Hp, HpAr and HpAl features. On the other hand, inactive compounds were shown to be poorly capable of achieving an energetically favorable conformation shared by the active molecules in order to fit the 3-D chemical-feature pharmacophore models. Those hypotheses are considered to be used in designing new leads for hopefully more active compounds. Further research on the comparison of models from the agonists may help elucidate the mechanisms of OA/TA receptor-ligand interactions"
Keywords:		"Acetates/chemistry/*metabolism Animals Carbon Radioisotopes Drug Design Hydrogen Bonding Hydrophobic and Hydrophilic Interactions Models, Molecular Molecular Structure Moths/*metabolism Octopamine/*agonists/pharmacology Quantitative Structure-Activity Rel;"
Notes:		"MedlineHirashima, Akinori Eiraku, Tomohiko Shigeta, Yoko Kuwano, Eiichi eng Research Support, Non-U.S. Gov't England 2002/12/07 Bioorg Med Chem. 2003 Jan 2; 11(1):95-103. doi: 10.1016/s0968-0896(02)00320-6"