Abstrakt
The present article is aimed at determination of acid dissociation constants (pKa), lipophilicity (logP) and hydrogen bond acceptor (HBA) and donor (HBD) counts of some novel xylene-linked bispyridiniumoxime based AChE reactivators. The choice was supported by their use in the therapy of acute intoxication with organophosphorus AChE inhibitors.
UV-Vis spectrophotometry has been used to measure experimental pKa values at 27oC, while software Marvin Sketch (chemaxon) has been used to estimate structure based computational pKa, logP values and hydrogen bonding parameters. The results were compared with standard oximes (HI-6 and obidoxime) under similar conditions.
All the calculated pKa values lie in the range of 7.45-9.85 which is well in agreement with most of the oxime reactivators studied so far.