Computational Analysis and Comparison of Some Sarin and Soman Analogues

摘要

Several analogues of sarin (I) and soman (II) were investigated for their possible ability to elicit effective antibodies to these anti-cholinesterase agents. The key issue is whether the fluorines in sarin and soman can be replaced by some other functional group that would result in lower toxicity, so that antibodies would have the opportunity to form, but that mimics fluorine well enough that these antibodies would also show satisfactory anti-sarin and anti-soman activities. The analysis involved a comparsion of calculated (ab initio SCF) electrostatic potentials of five molecules; one (IV) serves as a sarin/soman model, while in the others the -F was replaced by a group X, where X = -CN, -OH, -OCH3 or -NH2. On the basis of the electrostatic potential analysis, it was concluded that -CN and -OCH3 show the greates promise, for present purposes, as fluorine replacements.