Computational studies of sweet-tasting molecules*
Jodie S. Barker, Channa K. Hattotuwagama, and Michael G. B. Drew**
Department of Chemistry, University of Reading, Whiteknights,
Reading RG6 6AD, UK
Abstract: Quantitative structureactivity relationships
(QSARs) are developed for two separate families of sweet-tasting molecules
for which sweetness values relative to sucrose (RS) have been measured.
For these two families of sucrose and guanidine derivatives, the molecules
were divided into training and test sets. Linear multiple regression
equations have been generated to relate separately log(RS) to two types
of parameters, namely molecular descriptors and energies derived via
molecular field analysis (MFA). The parameters used in the development
of linear multiple regression equations were selected by the genetic
algorithm. The equations obtained show high predictive quality, which
is confirmed by statistical parameters obtained with the test sets.
The data for these two families were then combined with data from two
other families previously studied, namely the sulfamates and isovanillates,
to make a set of 149 compounds. These molecules were also studied by
QSAR methods. The generated equations show remarkable predictive power,
and the quality of the results suggest that the mechanism of sweet taste
receptor is similar and, therefore, that there could well be only one
receptor site for sweet taste, particularly for the four sweet taste
families considered in this work.
* A special topic issue on the
science of sweeteners.
** Corresponding author. E-mail: [email protected]
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