Molecular Modeling Simulations of Sweet Ligand Docking

Abstract

Molecular modeling simulations of sugars and non-nutritive sweeteners were carried out using flexible ligand docking software. Sweet compounds were docked to a model of one of the two heterodimeric subunits that constitute the sweet taste receptor complex. Protein and ligand preparatory steps were taken prior to simulations. The location of active sites on the receptor surface was determined computationally, and simulations were run on two of the five identified. Docking results were reported as approximated free binding energies. Results were compared with experimental studies, perceived sweetness levels, and knowledge of receptors with homologous structures.