An enantiomer-based virtual screening approach: Discovery of chiral organophosphates as acetyl cholinesterase inhibitors

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• 作者：Aiqian Zhang^a ; Yunsong Mu^b ; ^{muyunsong323@163.com} ; Fengchang Wu^b
• 关键词：Chiral organophosphates ; Enantioselectivity ; In vitro testing ; Molecular docking ; Virtual screening
• 刊名：Ecotoxicology and Environmental Safety
• 出版年：2017
• 出版时间：April 2017
• 年：2017
• 卷：138
• 期：Complete
• 页码：215-222
• 全文大小：1181 K
• 卷排序：138

文摘

We simulate the molecular mechanism between chiral organophosphates and AChE. Flexible docking and virtual screening are used to discover AChE inhibitors. The findings reinforce the importance of chirality in design of safe pesticides.