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

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

1,* email, 2, 2, 1, 3 and 4
Received: 4 October 2001; Accepted: 22 January 2002 / Published: 28 February 2002
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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.
Keywords: Octopamine agonist; Common-feature hypothesis; Periplaneta americana; Pharmacophore; HipHop
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MDPI and ACS Style

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.

AMA Style

Hirashima A, Morimoto M, Ohta H, Kuwano E, Taniguchi E, Eto M. Three-Dimensional Common-Feature Hypotheses for Octopamine Agonist 1-Arylimidazolidine-2-Thiones. International Journal of Molecular Sciences. 2002; 3(2):56-68.

Chicago/Turabian Style

Hirashima, Akinori; Morimoto, Masako; Ohta, Hiroto; Kuwano, Eiichi; Taniguchi, Eiji; Eto, Morifusa. 2002. "Three-Dimensional Common-Feature Hypotheses for Octopamine Agonist 1-Arylimidazolidine-2-Thiones." Int. J. Mol. Sci. 3, no. 2: 56-68.

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