Three-dimensional molecular-field analyses of octopaminergic agonists for the cockroach neuronal octopamine receptor.
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.
Hirashima
Akinori
A
Department of Applied Genetics and Pest Management, Faculty of Agriculture, Graduate School, Kyushu University, 812-8581, Fukuoka, Japan. ahirasim@agr.kyushu-u.ac.jp
Morimoto
Masako
M
Kuwano
Eiichi
E
Eto
Morifusa
M
D000262:Adenylyl Cyclases / Q000378:metabolism; D000818:Animals; D003058:Cockroaches / Q000187:drug effects* / Q000201:enzymology; D003198:Computer Simulation; D008958:Models, Molecular; D008968:Molecular Conformation; D009474:Neurons / Q000737:chemistry / Q000187:drug effects*; D009655:Octopamine / Q000819:agonists / Q000138:chemical synthesis; D021281:Quantitative Structure-Activity Relationship; D017982:Receptors, Biogenic Amine / Q000819:agonists*
D017982:Receptors, Biogenic Amine; C027604:norsynephrine receptor; D009655:Octopamine; D000262:Adenylyl Cyclases