title: Comprehensive conformational study of key interactions involved in zearalenone complexation with beta-D-glucans.
abstract: The beta-D-glucans from the cell wall of Saccharomyces cerevisiae have shown in vitro affinity for zearalenone. For this reason, their utilization as dietary adsorbent, to reduce the bioavailability of zearalenone, is of practical interest. Our study used powerful devices to elucidate the spatial conformation and molecular sites of interaction between ZEN and beta-D-glucans. In this respect, 1H NMR spectroscopy implicated the hydroxyl groups of the phenol moiety of zearalenone in the complexation by laminarin, a pure beta-(1,3)-D-glucan. X-ray diffraction determined that laminarin displays the conformation of a single-helix with six beta-D-glucopyranose residues per turn. At this stage, molecular modeling was useful to locate the interaction sites and to propose highly probable complexes of zearalenone with laminarin fragment. Interestingly, the beta-(1,3)-D-glucan chain favors a very stable intra-helical association with zearalenone, nicely stabilized by beta-(1,6)-D-glucans side chains. Both hydrogen bonds and van der Waals interactions were precisely identified in the complex and could thus be proposed as driving interactions to monitor the association between the two molecules.
authors.affiliation: UR1213 INRA, Unité de Recherches sur les Herbivores, Centre de Clermont-Theix, 63122 St-Genès Champanelle, France.
authors.forename: Alexandros
authors.initials: A
authors.lastname: Yiannikouris
authors.forename: Gwénaëlle
authors.initials: G
authors.lastname: André
authors.forename: Alain
authors.initials: A
authors.lastname: Buléon
authors.forename: Georges
authors.initials: G
authors.lastname: Jeminet
authors.forename: Isabelle
authors.initials: I
authors.lastname: Canet
authors.forename: Jean
authors.initials: J
authors.lastname: François
authors.forename: Gérard
authors.initials: G
authors.lastname: Bertin
authors.forename: Jean-Pierre
authors.initials: JP
authors.lastname: Jouany
mesh_terms: D004187:Disaccharides / Q000737:chemistry; D005936:Glucans / Q000737:chemistry; D006860:Hydrogen Bonding; D009682:Magnetic Resonance Spectroscopy; D008956:Models, Chemical; D008958:Models, Molecular; D011108:Polymers / Q000737:chemistry; D011487:Protein Conformation; D012441:Saccharomyces cerevisiae / Q000378:metabolism; D012984:Software; D014961:X-Ray Diffraction; D015025:Zearalenone / Q000737:chemistry*; D047071:beta-Glucans / Q000737:chemistry*
chemical_list: D004187:Disaccharides; D005936:Glucans; D011108:Polymers; D047071:beta-Glucans; C014637:laminaribiose; D015025:Zearalenone