Comparative receptor surface analysis of agonists for tyramine receptor which inhibit sex-pheromone production in Plodia interpunctella.
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.
Hirashima
A
A
Department of Applied Genetics and Pest Management, Faculty of Agriculture, Graduate School, Kyushu University, Fukuoka 812-8581, Japan. ahirasim@agr.kyushu-u.ac.jp
Eiraku
T
T
Kuwano
E
E
Eto
M
M
D000818:Animals; D007915:Lepidoptera / Q000378:metabolism*; D008958:Models, Molecular; D021281:Quantitative Structure-Activity Relationship; D017982:Receptors, Biogenic Amine / Q000819:agonists*; D012724:Sex Attractants / Q000037:antagonists & inhibitors* / Q000096:biosynthesis
D017982:Receptors, Biogenic Amine; D012724:Sex Attractants; C066175:tyramine receptor