Three-dimensional molecular-field analyses of octopaminergic agonists for the cockroach neuronal octopamine receptor

Bioorg Med Chem. 2003 Aug 15;11(17):3753-60. doi: 10.1016/s0968-0896(03)00313-4.

Abstract

The quantitative structure-activity relationship of a set of 40 octopaminergic agonists against receptor 2 in cockroach nervous tissue, was analyzed using molecular-field analysis (MFA). MFA on the study set of those compounds evaluated effectively the energy between a probe and a molecular model at a series of points defined by a rectangular grid. Contour surfaces for the molecular fields were presented and the results provided useful information in the characterization and differentiation of octopaminergic receptor.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Adenylyl Cyclases / metabolism
  • Animals
  • Cockroaches / drug effects*
  • Cockroaches / enzymology
  • Computer Simulation
  • Models, Molecular
  • Molecular Conformation
  • Neurons / chemistry
  • Neurons / drug effects*
  • Octopamine / agonists
  • Octopamine / chemical synthesis
  • Quantitative Structure-Activity Relationship
  • Receptors, Biogenic Amine / agonists*

Substances

  • Receptors, Biogenic Amine
  • norsynephrine receptor
  • Octopamine
  • Adenylyl Cyclases