Using pseudoreceptor modelling, we have derived a three-dimensional binding-site model for the structurally uncharacterised sweet-taste receptor. The receptor model was derived based on 17 sweet compounds of the isovanillyl class (4-methoxy-3-hydroxybenzyl) as the training set and consists of nine key amino-acid residues embedded in a hydrophobic receptor cavity. The underlying technology (software PrGen) allows for a dynamical treatment of the ligand-receptor complex (ligand equilibration and Monte-Carlo scanning of receptor space) as well as for receptor-mediated Ligand alignment. Free energies of ligand binding are estimated based on ligand-receptor interactions, ligand desolvation energy,change of ligand internal energy and change of ligand entropy upon receptor binding.

A three-dimensional receptor model for isovanillic sweet derivatives / A. Bassoli, L. Merlini, G. Morini, A. Vedani. - In: JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS II. - ISSN 0300-9580. - :6(1998), pp. 1449-1454.

A three-dimensional receptor model for isovanillic sweet derivatives

A. Bassoli
Primo
;
1998

Abstract

Using pseudoreceptor modelling, we have derived a three-dimensional binding-site model for the structurally uncharacterised sweet-taste receptor. The receptor model was derived based on 17 sweet compounds of the isovanillyl class (4-methoxy-3-hydroxybenzyl) as the training set and consists of nine key amino-acid residues embedded in a hydrophobic receptor cavity. The underlying technology (software PrGen) allows for a dynamical treatment of the ligand-receptor complex (ligand equilibration and Monte-Carlo scanning of receptor space) as well as for receptor-mediated Ligand alignment. Free energies of ligand binding are estimated based on ligand-receptor interactions, ligand desolvation energy,change of ligand internal energy and change of ligand entropy upon receptor binding.
sweeteners ; taste receptors ; molecular modelling
Settore CHIM/06 - Chimica Organica
Article (author)
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2434/179254
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