An enantiomer-based virtual screening approach: Discovery of chiral organophosphates as acetyl cholinesterase inhibitors
文献类型：期刊论文
| 作者 | Zhang, Aiqian; Mu, Yunsong; Wu, Fengchang |
| 刊名 | ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY
 |
| 出版日期 | 2017-01-25 |
| 卷号 | 138期号:0页码:215-222 |
| 关键词 | Chiral Organophosphates Enantioselectivity In Vitro testIng Molecular Docking Virtual Screening |
| 英文摘要 | Chiral organophosphates (OPs) have been used widely around the world, very little is known about binding mechanisms with biological macromolecules. An in-depth understanding of the stereo selectivity of human AChE and discovering bioactive enantiomers of OPs can decrease health risks of these chiral chemicals. In the present study, a flexible molecular docking approach was conducted to investigate different binding modes of twelve phosphorus enantiomers. A pharmacophore model was then developed on basis of the bioactive conformations of these compounds. After virtual screening, twenty-four potential bioactive compounds were found, of which three compounds (Ethyl p-nitrophenyl phenylphosphonate (EPN), 1-naphthaleneacetic anhydride and N,4dimethyl-N-phenyl-benzenesulfonamide) were tested by use of different in vitro assays. S-isomer of EPN was also found to exhibit greater inhibitory activity towards human AChE than the corresponding R-isomer. These findings affirm that stereochemistry plays a crucial role in virtual screening, and provide a new insight into designing safer organ phosphorus pesticides on human health. |
| 源URL | [http://ir.rcees.ac.cn/handle/311016/39243]  |
| 专题 | 生态环境研究中心_环境化学与生态毒理学国家重点实验室 |
| 推荐引用方式 GB/T 7714 | Zhang, Aiqian,Mu, Yunsong,Wu, Fengchang. An enantiomer-based virtual screening approach: Discovery of chiral organophosphates as acetyl cholinesterase inhibitors[J]. ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY,2017,138(0):215-222. |
| APA | Zhang, Aiqian,Mu, Yunsong,&Wu, Fengchang.(2017).An enantiomer-based virtual screening approach: Discovery of chiral organophosphates as acetyl cholinesterase inhibitors.ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY,138(0),215-222. |
| MLA | Zhang, Aiqian,et al."An enantiomer-based virtual screening approach: Discovery of chiral organophosphates as acetyl cholinesterase inhibitors".ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY 138.0(2017):215-222. |
入库方式： OAI收割
来源：生态环境研究中心
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