Quantitative structure-activity studies of octopaminergic agonists and antagonists against nervous system of Locusta migratoria

Akinori Hirashima, Canping Pan, Kenji Shinkai, Jun Tomita, Eiichi Kuwano, Eiji Taniguchi, Morifusa Eto

Research output: Contribution to journalArticlepeer-review

13 Citations (Scopus)

Abstract

The quantitative structure-activity relationship (QSAR) of octopaminergic agonists and antagonists against the thoracic nerve cord of the migratory locust, Locusta migratoria L., was analyzed using physicochemical parameters and regression analysis. The hydrophobic effect, dipole moment, and shape index were important in terms of K(i): the more hydrophobic, the greater dipole moment, and the smaller shape index of the molecules, the greater the activity. A receptor surface model (RSM) was generated using some subset of the most active structures. Three-dimensional energetics descriptors were calculated from RSM/ligand interaction and these three-dimensional descriptors were used in QSAR analysis. This data set was studied further using molecular shape analysis. Copyright (C) 1998 Elsevier Science Ltd.

Original languageEnglish
Pages (from-to)903-910
Number of pages8
JournalBioorganic and Medicinal Chemistry
Volume6
Issue number7
DOIs
Publication statusPublished - Jul 1998

All Science Journal Classification (ASJC) codes

  • Biochemistry
  • Molecular Medicine
  • Molecular Biology
  • Pharmaceutical Science
  • Drug Discovery
  • Clinical Biochemistry
  • Organic Chemistry

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