Screening for Improved Nerve Agent Simulants and Insights into Organophosphate Hydrolysis Reactions from DFT and QSAR Modeling
نویسندگان
چکیده
منابع مشابه
Detection and Classification of Organophosphate Nerve Agent Simulants Using Support Vector Machines with Multiarray Sensors
The need for rapid and accurate detection systems is expanding and the utilization of cross-reactive sensor arrays to detect chemical warfare agents in conjunction with novel computational techniques may prove to be a potential solution to this challenge. We have investigated the detection, prediction, and classification of various organophosphate (OP) nerve agent simulants using sensor arrays ...
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The organophosphate acid anhydrolase (OPAA) is a member of a class of bimetalloenzymes that hydrolyze a variety of toxic acetylcholinesterase-inhibiting organophosphorus compounds, including fluorine-containing chemical nerve agents. It also belongs to a family of prolidases, with significant activity against various Xaa-Pro dipeptides. Here we report the X-ray structure determination of the na...
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Organophosphorus hydrolase (OPH) is a bacterial enzyme that has been shown to degrade a wide range of neurotoxic organophosphate nerve agents. However, the effectiveness of degradation varies dramatically, ranging from highly efficient with paraoxon to relatively slow with methyl parathion. Sequential cycles of DNA shuffling and screening were used to fine-tune and enhance the activity of OPH t...
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A nerve-agent simulant based on a phosphate ester is hydrolyzed using a MOF-based catalyst. Suspensions of MOF-808 (6-connected), a material featuring 6-connected zirconium nodes, display the highest hydrolysis rates among all MOFs that have been reported to date. A plug-flow reactor was also prepared with MOF-808 (6-connected) as the active layer. Deployed in a simple filtration scheme, the re...
متن کاملFate of Nerve Agent Simulants on Concrete
The nerve agent VX (O-ethyl S-[2-(diisopropylamino)ethyl]methylphosphonothiolate) has been shown to decompose in contact with concrete surfaces. We have previously shown that 31P NMR can be employed to study 1) the adsorption of VX into concrete; 2) the decomposition kinetics; and 3) detect decomposition products. Recently reported results show a dramatic effect of the VX decomposition kinetics...
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ژورنال
عنوان ژورنال: Chemistry – A European Journal
سال: 2019
ISSN: 0947-6539,1521-3765
DOI: 10.1002/chem.201900655