Comparative Receptor Surface Analysis of Agonists for Tyramine Receptor which Inhibit Sex-Pheromone Production in Plodia interpunctella

Akinori Hirashima, T. Eiraku, E. Kuwano, M. Eto

Research output: Contribution to journalArticle

5 Citations (Scopus)

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 r2=0.969 for calibration and CV-r2=0.635 for the leave-one-out cross validation.

Original languageEnglish
Pages (from-to)83-91
Number of pages9
JournalCombinatorial Chemistry and High Throughput Screening
Volume7
Issue number2
DOIs
Publication statusPublished - Jan 1 2004

All Science Journal Classification (ASJC) codes

  • Drug Discovery
  • Computer Science Applications
  • Organic Chemistry

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