An integrated molecular docking and rescoring method for predicting the sensitivity spectrum of various serine hydrolases to organophosphorus pesticides
作者: Ling‐Ling YangXiao YangGuo‐Bo LiKai‐Ge FanPeng‐Fei YinXiang‐Gui Chen
作者单位: 1School of Food and Bioengineering Xihua University Sichuan 610039 China
2 State Key Laboratory of Biotherapy and Cancer Center, West China Hospital Sichuan University Sichuan 610041 China
刊名: Journal of the Science of Food and Agriculture, 2016, Vol.96 (6), pp.2184-2192
来源数据库: Wiley Journal
DOI: 10.1002/jsfa.7335
关键词: scoring functionfood safetyAutoDock Vinaorganophosphorus ( OP )
原始语种摘要: Abstract(#br)BACKGROUND(#br)The enzymatic chemistry method is currently the most widely used method for the rapid detection of organophosphorus ( OP ) pesticides, but the enzymes used, such as cholinesterases, lack sufficient sensitivity to detect low concentrations of OP pesticides present in given samples. Serine hydrolase is considered an ideal enzyme source in seeking high‐sensitivity enzymes used for OP pesticide detection. However, it is difficult to systematically evaluate sensitivities of various serine hydrolases to OP pesticides by in vitro experiments. This study aimed to establish an in silico method to predict the sensitivity spectrum of various serine hydrolases to OP pesticides.(#br)RESULTS(#br)A serine hydrolase database containing 219 representative serine hydrolases was...
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关键词翻译
关键词翻译
  • various 千变万化的
  • pesticides 农药
  • serine 丝氨酸
  • sensitivity 灵敏度
  • spectrum 光谱
  • docking 靠泊
  • promising 前提
  • given 已知的
  • database 资料库
  • detection 探测