TY - JOUR
T1 - Quantitative structure-activity studies of octopaminergic agonists and antagonists against nervous system of Locusta migratoria
AU - Hirashima, Akinori
AU - Pan, Canping
AU - Shinkai, Kenji
AU - Tomita, Jun
AU - Kuwano, Eiichi
AU - Taniguchi, Eiji
AU - Eto, Morifusa
N1 - Funding Information:
The authors thank Professor Emeritus Toshio Fujita of Kyoto University and Tanabe Pharmacology Co. Japan for donating the QSAR program. They are grateful to Professor Takaaki Sonoda at the Institute of Advanced Material Study, Kyushu University, Japan for allowing us to use the CAChe Groupserver IBM RS6000. This work was supported in part by a Grant-in-Aid for scientific research from the Ministry of Education, Science, and Culture of Japan.
Copyright:
Copyright 2007 Elsevier B.V., All rights reserved.
PY - 1998/7
Y1 - 1998/7
N2 - The quantitative structure-activity relationship (QSAR) of octopaminergic agonists and antagonists against the thoracic nerve cord of the migratory locust, Locusta migratoria L., was analyzed using physicochemical parameters and regression analysis. The hydrophobic effect, dipole moment, and shape index were important in terms of K(i): the more hydrophobic, the greater dipole moment, and the smaller shape index of the molecules, the greater the activity. A receptor surface model (RSM) was generated using some subset of the most active structures. Three-dimensional energetics descriptors were calculated from RSM/ligand interaction and these three-dimensional descriptors were used in QSAR analysis. This data set was studied further using molecular shape analysis. Copyright (C) 1998 Elsevier Science Ltd.
AB - The quantitative structure-activity relationship (QSAR) of octopaminergic agonists and antagonists against the thoracic nerve cord of the migratory locust, Locusta migratoria L., was analyzed using physicochemical parameters and regression analysis. The hydrophobic effect, dipole moment, and shape index were important in terms of K(i): the more hydrophobic, the greater dipole moment, and the smaller shape index of the molecules, the greater the activity. A receptor surface model (RSM) was generated using some subset of the most active structures. Three-dimensional energetics descriptors were calculated from RSM/ligand interaction and these three-dimensional descriptors were used in QSAR analysis. This data set was studied further using molecular shape analysis. Copyright (C) 1998 Elsevier Science Ltd.
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U2 - 10.1016/S0968-0896(98)00024-8
DO - 10.1016/S0968-0896(98)00024-8
M3 - Article
C2 - 9730226
AN - SCOPUS:0031694296
VL - 6
SP - 903
EP - 910
JO - Bioorganic and Medicinal Chemistry
JF - Bioorganic and Medicinal Chemistry
SN - 0968-0896
IS - 7
ER -