On the sweetness properties of aldoses: characterization of molecular active sites by computer simulation

We have analyzed the conformation and hydration of β-d-glucopyranose, β-d-galactopyranose, and α- and β-d-mannopyranose, using molecular dynamics simulation. We have focused on the properties of atoms that participate in structures that stimulate the sweetness receptor. From the assignment of the possible molecular centers in the ligand acting as stimuli for a sweet and bitter taste, it was concluded that no hydrophobic G site is active in the aldohexoses studied. The possible participation of a proton donor XH site to explain the bitter taste of β-d-mannopyranose is also proposed.