6533b85bfe1ef96bd12babc1

RESEARCH PRODUCT

Use of Catalyst in a 3D-QSAR Study of the Interactions between Flavor Compounds and β-Lactoglobulin

Elisabeth GuichardAnne Tromelin

subject

Quantitative structure–activity relationshipChemical PhenomenaChemistry PhysicalTerpenesChemistryStereochemistryQuantitative Structure-Activity RelationshipHydrogen BondingLactoglobulinsGeneral ChemistryCatalysisDissociation constantModels ChemicalComputational chemistryOdorantsComputer SimulationDrug InteractionsGeneral Agricultural and Biological SciencesSoftwareFlavor

description

This paper reports a 3D-QSAR study using Catalyst software to explain the nature of interactions between flavor compounds and beta-lactoglobulin. A set of 35 compounds, for which dissociation constants were previously determined by affinity chromatography, was chosen. The set was divided into three subsets. An automated hypothesis generation, using HypoGen software, produced a model that made a valuable estimation of affinity and provided an explanation for the lack of correlation previously observed between the hydrophobicity of terpenes and the affinity for the protein. On the basis of these results, it appears that aroma binding to beta-lactoglobulin is caused by both hydrophobic interactions and hydrogen bonding, which plays a critical role. Catalyst appears to be a reliable tool for the application of 3D-QSAR study in aroma research.

yearjournalcountryeditionlanguage
2003-03-20Journal of Agricultural and Food Chemistry
https://doi.org/10.1021/jf0207981