Relationship between Molecular Structure and Relative Sweetness of Various Artificial Sweeteners

Abstract

In the present work, the relationship between the molecular properties and sweetness level of a number of artificial sweeteners like aspartame, neotame, saccharin, sucralose, cyclamate, xylitol and alitame was studied. The molecular structures of the artificial sweeteners were generated, optimized and their properties like electrostatic potential, dipole, heat of formation, HOMO (Highest Occupied Molecular Orbital) and LUMO (Lowest Unoccupied Molecular Orbital) were calculated using Argus lab. Further, identification of AH, B and X sites based on AH-B-X theory was done with the help of electrostatic potential mapping, HOMOs and LUMOs for a few artificial sweeteners. A comparison was done among the sweeteners between their relative sweetness values by considering their structures and the way in which sugars bond to receptor sites. An attempt was made to develop a relationship between the relative sweetness and molecular properties of the sweeteners.