农药学学报Issue(3)：259-270,12.DOI:10.3969/j.issn.1008-7303.2014.03.04
氟虫腈与斑马鱼GABAA及果蝇RDL受体作用的差异性研究
Differences of interactions between fipronil with zebrafish GABA A and Drosophila melanogaster RDL receptor
摘要
Abstract
The three-dimensional models of the transmembrane domain of zebrafish ( Danio rerio ) GABAA receptor and fruitfly ( Drosophila melanogaster) RDL receptor were constructed by homology modeling based on the pore structure of nicotinic acetylcholine receptor, and the differences of fipronil binding sites in the two receptors were discussed. Molecular docking and molecular dynamics were used to investigate the different interactions between fipronil and the two receptors. The results indicated that the sequence identity was high, but the structure of fioronil binding sites in the two receptors were different. In zebrafish GABAA receptor, fipronil located at the bottom of the transmembrane domain, while in fruitfly RDL receptor, fipronil located within the region from Ala301 to Leu308. The two receptor-fipronil complexes were stable after molecular dynamics simulation. There were 4 hydrogen bonds generated between fipronil and zebrafish GABAA receptor, two of them whose frequency were higher than 60%. While, there were 6 hydrogen bonds in fruitfly RDL receptor-fipronil complex, but only one hydrogen bond with frequency higher than 50%. It was clear that the stability of fruitfly RDL receptor-fipronil complex was lower than that of zebrafish GABAA receptor-fipronil complex.关键词
同源建模/氟虫腈/斑马鱼γ-氨基丁酸A型受体/果蝇RDL受体/分子动力学模拟Key words
homology modeling/zebrafish GABAA receptor/fruitfly RDL receptor/fipronil/molecular dynamics simulation分类
化学化工引用本文复制引用
汪小芬,任天瑞,姚建华..氟虫腈与斑马鱼GABAA及果蝇RDL受体作用的差异性研究[J].农药学学报,2014,(3):259-270,12.基金项目
国家自然科学基金（21172147）；国家重点基础研究发展计划（973计划）项目（2010CB126103）；上海市科委基金资助项目（11ZR1426800）资助． （）
