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吡唑硫磷对BChE酶对映体选择性抑制的分子机理研究

发表时间:2013-12-31  浏览量:1497  下载量:432
全部作者: 张志生,严梦华,庄树林
作者单位: 浙江大学环境与资源学院;浙江工业大学生物与环境工程学院
摘 要: 利用分子对接方法预测吡唑硫磷对映异构体与丁酰胆碱酯酶(butyrylcholinesterase, BChE)配体结合域(ligand binding domain, LBD)的相互作用,发现R-吡唑硫磷与BChE酶LBD甘氨酸Gly116形成氢键,S-吡唑硫磷与BChE酶LBD甘氨酸Gly116、甘氨酸Gly117及丝氨酸Ser198形成氢键。吡唑硫磷与BChE酶LBD氨基酸氢键作用的差异可能是导致R/S-吡唑硫磷对BChE酶具有对映体选择性抑制作用的原因。
关 键 词: 环境化学;丁酰胆碱酯酶;分子对接;吡唑硫磷;对映异构体
Title: Molecular mechanism of enantioselective inhibition to BChE by pyraclofos
Author: ZHANG Zhisheng, YAN Menghua, ZHUANG Shulin
Organization: College of Environmental and Resource Sciences, Zhejiang University; College of Biological and Environment Engineering, Zhejiang University of Technology
Abstract: Molecular docking method was performed to predict the binding interactions of R-and S-pyraclofos enantiomers with the ligand binding domain (LBD) of butyrylcholinesterase (BChE). The results showed that R-pyraclofos formed one hydrogen bond with residue Gly116 of BChE LBD, while S-pyraclofos formed hydrogen bonds with residues Gly116, Gly117 and Ser198. The difference in binding mode of pyraclofos with LBD of BChE may contribute partly to the different inhibition of R/S-pyraclofos to BChE.
Key words: environmental chemistry; butyrylcholinesterase; molecular docking; pyraclofos; enantiomers
发表期数: 2013年12月第24期
引用格式: 张志生,严梦华,庄树林. 吡唑硫磷对BChE酶对映体选择性抑制的分子机理研究[J]. 中国科技论文在线精品论文,2013,6(24):2329-2333.
 
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