Characterization of SWRI 80A Reactivation of Recombinant Human Acetylcholinesterase and Identification of Its Absolute Chirality Using Specific Rotation Calculations in Gaussian/16 at the Hartree-Fock Level of Theory
Technical Report,01 May 2016,30 Sep 2017
US Army Medical Research Institute of Chemical Defense Aberdeen Proving Ground United States
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The United States Army Medical Research Institute of Chemical Defense USAMRICD in collaboration with the Southwest Research Institute SwRI has identified an uncharged reactivator of nerve agent-inhibited recombinant human acetylcholinesterase rHuAChE that was able to reactivate rHuAChE inhibited by GF cyclosarin by 90 within 5 minutes at a concentration of 500 M during in vitro testing. The oxime reactivator SwRI80A 80A was synthesized by SwRI and tested at the USAMRICD. 80A is a racemic mixture of isomers about a chiral carbon atom in a hexyl ring. Each isomer has two E-Z enantiomers about a carbon-nitrogen double bond near the reactivating oxygen on the oxime arm of the molecule. To evaluate the reaction kinetics of each isomer, the racemic mixture was separated on a super-critical-fluid chromatography system. Two peaks were identified and named by the elution order P1 and P2. This report describes the identification of the chirality of those two peaks.
- Chemical, Biological and Radiological Warfare