INVESTIGATION OF SCHIFF BASES PRESENT IN BIOLOGICAL SYSTEMS ON MODEL SYSTEMS BY COMPUTATIONAL METHODS
Project no. 1221 · Status: Kapanmış · 2016
Summary
The aim of the study to investigate the reaction mechanism of Schiff base formation between lysine and some isatin derivatives in biological model systems by using computational methods. Detailed conformational analysis has been carried out for possible charged and canonical lysine structures along with isatin derivatives, that have been determined from literature. Conformers that have been obtained from conformational analysis, were fully optimized and subjected to a frequency analysis at B3LYP/cc-PVTZ and ?B97XD/cc-PVTZ levels of theory. Fully optimized structures of lysine and isatin derivatives have been used for proposing Schiff base formation reaction mechanism at same levels of theory mentioned as above. Reaction coordinates at potential energy surface of lysine-isatin Schiff base formation mechanism have been computed by different optimization procedures. In conclusion, at physiological conditions and for neutral reaction conditions, a stepwise reaction mechanism isa proposed based on lysine and imine bond formation reaction in biological models.