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Accession Number:
AD1043036
Title:
Tunable Artificial Receptor as a Chemical Sensor for V- and G-agents
Corporate Author:
BATTELLE MEMORIAL INST COLUMBUS OH COLUMBUS United States
Report Date:
2012-06-01
Abstract:
Battelle investigated the development of a tunable artificial receptor designed with a sliding ring e.g., Host-2rotaxane that detects the presence of V- and G- nerve agents. The ultimate purpose for this work is to develop a tunable hazard mitigation system capable of capturing, detecting, and destroying chemical agents. Agent capture occurs by the receptors use of two cooperative non-covalent interactions hydrophobic binding and salt-bridging. Agent capture efficiency was evaluated using Soman GD. GD was effectively bound in water at I 0-5 M demonstrating the potential ability to sequester GD for subsequent decontamination. Computational studies were performed by modeling docking interactions using EPP, GA, and GD to understand the nature of the binding motifs. Two binding motifs are suggested for the EPP complex, a phenyl-in and an ethyl-in mode. The phenyl group inside the cyclophane is significantly more strongly bound than the EPP complex with the ethyl group inside the cyclophane. Both binding motifs show stable binding energies ranging from O - 5 kcalmol which is expected for hydrophobic interactions. This finding supports the cross-over use of cyclophanes as design elements for capturing chemical agents in artificial receptor systems.
Descriptive Note:
Technical Report,01 Mar 2010,01 Jun 2012
Pages:
0131
Distribution Statement:
Approved For Public Release;
Contract Number:
HDTRA1-10-C-0010
File Size:
4.85MB
