QUANTITATIVE STRUCTURE-ACTIVITY STUDIES OF OCTOPAMINERGIC AGONISTS AND ANTAGONISTS AGAINST NERVOUS-SYSTEM OF LOCUSTA-MIGRATORIA

The quantitative structure-activity relationship (QSAR) of octopaminer gic agonists and antagonists against the thoracic nerve cord of the mi gratory locust, Locusta migratoria L., was analyzed using physicochemi cal parameters and regression analysis. The hydrophobic effect, dipole moment, and shape index were important in terms of K-i: the more hydr ophobic, the greater dipole moment, and the smaller shape index of the molecules, the greater the activity. A receptor surface model (RSM) w as generated using some subset of the most active structures. Three-di mensional energetics descriptors were calculated from RSM/ligand inter action and these three-dimensional descriptors were used in QSAR analy sis. This data set was studied further using molecular shape analysis. (C) 1998 Elsevier Science Ltd. All rights reserved.