Comparative receptor surface analysis of agonists for tyramine receptor which inhibit sex-pheromone production in Plodia interpunctella

Comb Chem High Throughput Screen. 2004 Mar;7(2):83-91. doi: 10.2174/138620704773120775.

Abstract

The quantitative structure-activity relationship (QSAR) of a set of 29 agonists for tyramine (TA) receptor responsible for the inhibition of sex-pheromone production in Plodia interpunctella, was analyzed using comparative receptor surface analysis (CoRSA). Using the common steric and electrostatic features of the most active members of a series of compounds, CoRSA generated a virtual receptor model, represented as points on a surface complementary to the van der Waals or Wyvill steric surface of the aligned compounds. Three-dimensional energetics descriptors were calculated from receptor surface model (RSM)/ligand interaction and these three-dimensional descriptors were used in genetic partial least squares data analysis to generate a QSAR model, giving a 3D QSAR with r(2)=0.969 for calibration and CV- r(2)=0.635 for the leave-one-out cross validation.

Publication types

  • Comparative Study
  • Research Support, Non-U.S. Gov't
  • Review

MeSH terms

  • Animals
  • Lepidoptera / metabolism*
  • Models, Molecular
  • Quantitative Structure-Activity Relationship
  • Receptors, Biogenic Amine / agonists*
  • Sex Attractants / antagonists & inhibitors*
  • Sex Attractants / biosynthesis

Substances

  • Receptors, Biogenic Amine
  • Sex Attractants
  • tyramine receptor