title: Structure-activity relationships in carbohydrates revealed by their hydration.
abstract: One of the more intriguing aspects of carbohydrate chemistry is that despite having very similar molecular structures, sugars have very different properties. For instance, there is a sensible difference in sweet taste between glucose and trehalose, even though trehalose is a disaccharide that comprised two glucose units, suggesting a different ability of these two carbohydrates to bind to sweet receptors. Here we have looked at the hydration of specific sites and at the three-dimensional configuration of water molecules around three carbohydrates (glucose, cellobiose, and trehalose), combining neutron diffraction data with computer modelling. Results indicate that identical chemical groups can have radically different hydration patterns depending on their location on a given molecule. These differences can be linked with the specific activity of glucose, cellobiose, and trehalose as a sweet substance, as building block of cellulose fiber, and as a bioprotective agent, respectively. This article is part of a Special Issue entitled "Recent Advances in Bionanomaterials" Guest Editors: Dr. Marie-Louise Saboungi and Dr. Samuel D. Bader.
authors.affiliation: Dipartimento di Scienze, Università degli Studi Roma Tre, Via della Vasca Navale 84, Roma 00146, Italy.
authors.forename: Laura
authors.initials: L
authors.lastname: Maugeri
authors.affiliation: German Engineering Materials Science Centre (GEMS) at Heinz Maier-Leibnitz Zentrum (MLZ), Helmholtz-Zentrum Geesthacht GmbH, Lichtenbergstr. Garching bei München 1 85747, Germany.
authors.forename: Sebastian
authors.initials: S
authors.lastname: Busch
authors.affiliation: Department of Biochemistry, University of Oxford, South Park Road, Oxford, Oxfordshire OX1 3QU, UK.
authors.forename: Sylvia E
authors.initials: SE
authors.lastname: McLain
authors.affiliation: Departament de Física i Enginyeria Nuclear, Universitat Politècnica de Catalunya Barcelona 08028, Catalonia, Spain.
authors.forename: Luis Carlos
authors.initials: LC
authors.lastname: Pardo
authors.affiliation: Dipartimento di Scienze, Università degli Studi Roma Tre, Via della Vasca Navale 84, Roma 00146, Italy.
authors.forename: Fabio
authors.initials: F
authors.lastname: Bruni
authors.affiliation: Dipartimento di Scienze, Università degli Studi Roma Tre, Via della Vasca Navale 84, Roma 00146, Italy. Electronic address: mariaantonietta.ricci@uniroma3.it.
authors.forename: Maria Antonietta
authors.initials: MA
authors.lastname: Ricci
mesh_terms: D002236:Carbohydrate Conformation; D002475:Cellobiose / Q000737:chemistry* / Q000378:metabolism; D005947:Glucose / Q000737:chemistry* / Q000378:metabolism; D006801:Humans; D008024:Ligands; D008956:Models, Chemical; D062105:Molecular Docking Simulation; D033363:Neutron Diffraction; D043562:Receptors, G-Protein-Coupled / Q000378:metabolism; D015398:Signal Transduction; D013329:Structure-Activity Relationship; D013649:Taste; D055697:Taste Perception; D014199:Trehalose / Q000737:chemistry* / Q000378:metabolism; D014867:Water / Q000737:chemistry*
chemical_list: D008024:Ligands; D043562:Receptors, G-Protein-Coupled; D014867:Water; D002475:Cellobiose; D014199:Trehalose; D005947:Glucose
keywords: Computer modelling; Neutron diffraction; Structure-function relationship; Sweet taste; Water; Water-carbohydrates interactions