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

Bioorg Med Chem. 1998 Jul;6(7):903-10. doi: 10.1016/s0968-0896(98)00024-8.

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 Ki: 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.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Animals
  • Grasshoppers / physiology*
  • Ligands
  • Models, Molecular
  • Molecular Conformation
  • Octopamine / agonists*
  • Octopamine / antagonists & inhibitors*
  • Octopamine / chemistry
  • Receptors, Biogenic Amine / agonists*
  • Receptors, Biogenic Amine / antagonists & inhibitors*
  • Receptors, Biogenic Amine / chemistry
  • Regression Analysis
  • Structure-Activity Relationship

Substances

  • Ligands
  • Receptors, Biogenic Amine
  • norsynephrine receptor
  • Octopamine