Computational quantitation of the aldehyde forms of aldohexoses and disaccharides composed of d-glucose: Predictions of their reactivities in the Maillard reaction

The aldehyde forms of saccharides are the major reactants in Maillard reaction sugars with free amine groups proteins. ratios aqueous solutions crucial to rate determining reaction. disaccharides and oligosaccharides have been barely analyzed experimentally or computationally. Here, we tested feasibility quantum chemical calculation various levels solution models predict comprising d-glucose. ratio d-glucose calculated employing CAM-B3LYP/6–311+G(2d,2p) level theory solute electron density (SMD) solvent model closely consisted experimental data. Additionally, correlated oxime formation tendency investigated Nα-(aminooxyacetyl)tryptophanylarginine amide. This prediction method could be applied quantitation oligosaccharides, as well design saccharide-based drugs.