<?xml version="1.0" encoding="UTF-8"?><xml><records><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Cheng, Jin</style></author><author><style face="normal" font="default" size="100%">Ju, Xiu-Lian</style></author><author><style face="normal" font="default" size="100%">Xiang Yang Chen</style></author><author><style face="normal" font="default" size="100%">Liu, Gen-Yan</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Homology modeling of human alpha 1 beta 2 gamma 2 and house fly beta 3 GABA receptor channels and Surflex-docking of fipronil.</style></title><secondary-title><style face="normal" font="default" size="100%">Journal of molecular modeling</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">fipronil</style></keyword><keyword><style  face="normal" font="default" size="100%">homology modeling</style></keyword><keyword><style  face="normal" font="default" size="100%">house fly beta 3 GABA receptor</style></keyword><keyword><style  face="normal" font="default" size="100%">human alpha 1 beta 2 gamma 2 GABAA receptor</style></keyword><keyword><style  face="normal" font="default" size="100%">selectivity</style></keyword><keyword><style  face="normal" font="default" size="100%">surflex-docking</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2009</style></year><pub-dates><date><style  face="normal" font="default" size="100%">09/2009</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">http://www.ncbi.nlm.nih.gov/pubmed/19238461</style></url></web-urls></urls><volume><style face="normal" font="default" size="100%">15</style></volume><pages><style face="normal" font="default" size="100%">1145–1153</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">To further explore the mechanism of selective binding of the representative gamma-aminobutyric acid receptors (GABARs) noncompetitive antagonist (NCA) fipronil to insect over mammalian GABARs, three-dimensional models of human alpha 1 beta 2 gamma 2 and house fly beta 3 GABAR were generated by homology modeling, using the cryo-electron microscopy structure of the nicotinic acetylcholine receptor (nAChR) of Torpedo marmorata as a template. Fipronil was docked into the putative binding site of the human alpha 1 beta 2 gamma 2 and house fly beta 3 receptors by Surflex-docking, and the calculated docking energies are in agreement with experimental results. The GABA receptor antagonist fipronil exhibited higher potency with house fly beta 3 GABAR than with human alpha 1 beta 2 gamma 2 GABAR. Furthermore, analyses of Surflex-docking suggest that the H-bond interaction of fipronil with Ala2 and Thr6 in the second transmembrane segment (TM2) of these GABARs plays a relatively important role in ligand selective binding. The different subunit assemblies of human alpha 1 beta 2 gamma 2 and house fly beta 3 GABARs may result in differential selectivity for fipronil.</style></abstract></record></records></xml>