Molecular modeling and X-ray analysis for a structure–taste study of α-arylsulfonylalkanoic acids

Abstract

Molecular modeling and X-ray analysis have been used to study the sweet taste chemoreception of α-arylsulfonylalkanoic acids. It has been found that the 3D model builder CORINA provides structures capable of discriminating active and inactive compounds. These structures, however, do not necessarily comply with the global minima resulting from a conformational search using the MM + force field. The self-organizing neural network mapping used to simulate the glucophore–receptor interactions indicates that a synclinal conformation is probably the active one.