engleski

Prediction of stability of copper(II) and nickel(II) complexes with fructose-amino acids from the molecular graph models developed on amino acid chelates

Topological analysis was applied for the estimation of stability constants of copper(II) and nickel(II) mono- (K1) and bis-complexes (β 2) with fructose-amino acid adducts (N=5). The calibration models were built by correlation of stability constants of Cu(II) and Ni(II) mono- and bis-complexes with α -amino acids on their 3χ v connectivity index. The bivariate regressions with the indicator variable (In = 1 for Cu, In = 0 for Ni) was also applied. By averaging theoretically obtained values, log K1 values of fructose-amino acids were estimated with the rms error of 0.22 and 0.27 log K units for Cu and Ni chelates, respectively. The best estimates of log β 2 values yielded the rms error of 0.76 and 0.75 log K units for Cu and Ni chelates, resp. However, the results for nickel(II) bis-chelates were improved by introduction explicite interaction of amino-acid side chains with fructose moiety, yielding rms = 0.34 log K units.

Connectivity indices; Stability constants; Coordination compounds; Amadori rearangement products; Fructose-glycine; Fructose-valine; Fructose-leucine; Fructose-isoleucine; Fructose-phenylalanine

nije evidentirano