| Title: | Comparative receptor surface analysis of agonists for tyramine receptor which inhibit sex-pheromone production in Plodia interpunctella |
| Author(s): | Hirashima A; Eiraku T; Kuwano E; Eto M; |
| Address: | "Department of Applied Genetics and Pest Management, Faculty of Agriculture, Graduate School, Kyushu University, Fukuoka 812-8581, Japan. ahirasim@agr.kyushu-u.ac.jp" |
| Journal Title: | Comb Chem High Throughput Screen |
| DOI: | 10.2174/138620704773120775 |
| ISSN/ISBN: | 1386-2073 (Print) 1386-2073 (Linking) |
| 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" |
| Keywords: | "Animals Lepidoptera/*metabolism Models, Molecular Quantitative Structure-Activity Relationship Receptors, Biogenic Amine/*agonists Sex Attractants/*antagonists & inhibitors/biosynthesis;" |
| Notes: | "MedlineHirashima, A Eiraku, T Kuwano, E Eto, M eng Comparative Study Research Support, Non-U.S. Gov't Review United Arab Emirates 2004/03/23 Comb Chem High Throughput Screen. 2004 Mar; 7(2):83-91. doi: 10.2174/138620704773120775" |
