Three-dimensional common-feature hypotheses for octopamine agonist arylethanolamines

Akinori Hirashima, Masako Morimoto, Eiichi Kuwano, Eiji Taniguchi, Morifusa Eto

研究成果: ジャーナルへの寄稿学術誌査読

4 被引用数 (Scopus)

抄録

Three-dimensional pharmacophore hypotheses were built from a set of 12 octopamine (OA) agonist arylethanolamines (AEAs). Among the 10 common-featured models generated by program catalyst/HipHop, a hypothesis including a hydrogen-bond donor (HBD) and a hydrogen-bond acceptor lipid (HBAl) features was considered to be important in evaluating the OA activity. OA mapped well onto all the HBD and HBAl features of the hypothesis. On the other hand, for some inactive compounds, their lack of affinity is primarily due to their inability to achieve an energetically favorable conformation shared by the active compounds. Taken together, structures of a 4-OH-Ph, α-OH, and a primary amine are important for OA activities. The present studies on OA agonists demonstrate that an HBD and an HBAl sites located on the molecule seem to be essential for OA activity.

本文言語英語
ページ(範囲)81-87
ページ数7
ジャーナルJournal of Molecular Graphics and Modelling
21
2
DOI
出版ステータス出版済み - 10月 2002

!!!All Science Journal Classification (ASJC) codes

  • 分光学
  • 物理化学および理論化学
  • コンピュータ グラフィックスおよびコンピュータ支援設計
  • 材料化学

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