ABSTRACT
Juvenile hormone epoxide hydrolase (JHEH) plays a pivotal role in regulating insect juvenile hormone (JH) titer along with JH esterase. Recently, some speci„c inhibitors have been reported for JHEHs of several pest-causing insects based on their biochemical properties. These JHEH inhibitors are considered as potential insecticides. The structural features and structure-activity relationship of JHEH inhibitors have been investigated using quantitative structure-activity relationship (QSAR) methods. In this chapter, we inform readers about the availability of molecular structures of JHEHs constructed from the crystal
Abstract .................................................................................................................. 267 Keywords ...............................................................................................................268 11.1Introduction ..................................................................................................268 11.2QSAR Methods Applied to the Study of Structure-Activity
Relationship of JHEH Inhibitors.................................................................. 270 11.3 Structures of JHEHS: The Current State of the Art ..................................... 270
11.3.1 Availability of Structures of JHEHS: Comparative Models ............. 270 11.3.2Speci„cities of JHEH Binding Sites ................................................. 273
11.4Receptor-Guided Modeling of JHEH Inhibitors .......................................... 275 11.4.1Molecular Dynamics for Receptor-Guided Modeling ...................... 275 11.4.2 Protein-Ligand-Binding Free Energy Estimation ............................ 278 11.4.3 Differences in the JHEH Inhibitory Activities between
Urea-Like Compounds Using MD and MM-GBSA Calculations .....280 11.5Conclusions ...................................................................................................284 References..............................................................................................................285
