Paper Citing NAMD - Abstract
Caballero, Julio
Receptor-Guided Structure-Activity Modeling of Inhibitors of Juvenile Hormone Epoxide Hydrolases
JUVENILE HORMONES AND JUVENOIDS: MODELING BIOLOGICAL EFFECTS AND ENVIRONMENTAL FATE, 267-289, 2013
Juvenile hormone epoxide hydrolase (JHEH) plays a pivotal role in regulating insect juvenile hormone (JH) titer along with JH esterase. Recently, some specific 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 structure of the epoxide hydrolase (EH) of the yeast Aspergillus niger. This protein structure has been employed as a template to derive structural models for JHEHs using comparative homology modeling. To obtain these models, three-dimensional coordinates of the template structure and the annotated sequences of JHEHs are used. The possibility of obtaining structural models is the basis for accomplishing receptor guided structure activity modeling, by docking of inhibitors within JHEH active site, molecular dynamics to get conformational sampling of the complex, and evaluation of binding energies. This consistent methodology could contribute to the future development of new potent JHEH inhibitors. We tested this method in the study of the difference between four urea-like compounds as JHEH inhibitors.
