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Int. J. Mol. Sci. 2002, 3(2), 56-68; doi:10.3390/i3020056

Three-Dimensional Common-Feature Hypotheses for Octopamine Agonist 1-Arylimidazolidine-2-Thiones

1
Department of Applied Genetics and Pest Management, Faculty of Agriculture, Graduate School, Kyushu University, 6-10-1 Hakozaki, Fukuoka 812-8581, Japan
2
Graduate School of Bioresource and Bioenvironmental Sciences, Kyushu University, 6-10-1 Hakozaki, Fukuoka 812-8581, Japan
3
School of Agriculture, Kyushu Tokai University, Kumamoto 869-1404, Japan
4
Kyushu Women’s University, 1-1 Jiyugaoka, Yahatanishi-ku, Kita-Kyushu, Fukuoka 807-8586, Japan
*
Author to whom correspondence should be addressed.
Received: 4 October 2001 / Accepted: 22 January 2002 / Published: 28 February 2002
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Abstract

Three-dimensional pharmacophore hypotheses were built from a set of 10 octopamine (OA) agonist 1-arylimidazole-2(3H)-thiones (AIHTs) and 1-arylimidazolidine-2-thiones (AITs). Among the ten common-featured models generated by program Catalyst/HipHop, a hypothesis including a hydrophobic aromatic (HpAr), three hydrophobic aliphatic (HpAl) and a hydrogen-bond acceptor lipid (HBAl) features was considered to be important in evaluating the OA-agonist activity. Active OA agonist 2,6-Et2 AIT mapped well onto all the HpAr, HpAl and HBAl features of the hypothesis. On the other hand, inactive compound 2,6-Et2 AIHT was shown to be difficult to achieve the energetically favorable conformation which is found in the active molecules in order to fit the 3D common-feature pharmacophore models. The present studies on OA agonists demonstrate that an HpAr, three HpAls and an HBAl sites located on the molecule seem to be essential for OA-agonist activity. View Full-Text
Keywords: Octopamine agonist; Common-feature hypothesis; Periplaneta americana; Pharmacophore; HipHop Octopamine agonist; Common-feature hypothesis; Periplaneta americana; Pharmacophore; HipHop
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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Hirashima, A.; Morimoto, M.; Ohta, H.; Kuwano, E.; Taniguchi, E.; Eto, M. Three-Dimensional Common-Feature Hypotheses for Octopamine Agonist 1-Arylimidazolidine-2-Thiones. Int. J. Mol. Sci. 2002, 3, 56-68.

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Int. J. Mol. Sci. EISSN 1422-0067 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
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