title: Impact of sialic acids on the molecular dynamic of bi-antennary and tri-antennary glycans.
abstract: Sialic acids (SA) are monosaccharides that can be located at the terminal position of glycan chains on a wide range of proteins. The post-translational modifications, such as N-glycan chains, are fundamental to protein functions. Indeed, the hydrolysis of SA by specific enzymes such as neuraminidases can lead to drastic modifications of protein behavior. However, the relationship between desialylation of N-glycan chains and possible alterations of receptor function remains unexplored. Thus, the aim of the present study is to establish the impact of SA removal from N-glycan chains on their conformational behavior. We therefore undertook an in silico investigation using molecular dynamics to predict the structure of an isolated glycan chain. We performed, for the first time, 3 independent 500 ns simulations on bi-antennary and tri-antennary glycan chains displaying or lacking SA. We show that desialylation alters both the preferential conformation and the flexibility of the glycan chain. This study suggests that the behavior of glycan chains induced by presence or absence of SA may explain the changes in the protein function.
authors.affiliation: Université de Reims Champagne-Ardenne, UMR CNRS 7369, "Matrice Extracellulaire et Dynamique Cellulaire", UFR Sciences Exactes et Naturelles, Chemin des Rouliers, 51100 Reims, France.
authors.forename: Alexandre
authors.initials: A
authors.lastname: Guillot
authors.affiliation: Université de Reims Champagne-Ardenne, UMR CNRS 7369, "Matrice Extracellulaire et Dynamique Cellulaire", UFR Sciences Exactes et Naturelles, Chemin des Rouliers, 51100 Reims, France.|Plateau de Modélisation Moléculare Multi-échelle, UFR Sciences Exactes et Naturelles, Chemin des Rouliers, 51100 Reims, France.
authors.forename: Manuel
authors.initials: M
authors.lastname: Dauchez
authors.affiliation: Université de Reims Champagne-Ardenne, UMR CNRS 7369, "Matrice Extracellulaire et Dynamique Cellulaire", UFR Sciences Exactes et Naturelles, Chemin des Rouliers, 51100 Reims, France.|Plateau de Modélisation Moléculare Multi-échelle, UFR Sciences Exactes et Naturelles, Chemin des Rouliers, 51100 Reims, France.
authors.forename: Nicolas
authors.initials: N
authors.lastname: Belloy
authors.affiliation: Université de Reims Champagne-Ardenne, UMR CNRS 7369, "Matrice Extracellulaire et Dynamique Cellulaire", UFR Sciences Exactes et Naturelles, Chemin des Rouliers, 51100 Reims, France.|Plateau de Modélisation Moléculare Multi-échelle, UFR Sciences Exactes et Naturelles, Chemin des Rouliers, 51100 Reims, France.
authors.forename: Jessica
authors.initials: J
authors.lastname: Jonquet
authors.affiliation: Université de Reims Champagne-Ardenne, UMR CNRS 7369, "Matrice Extracellulaire et Dynamique Cellulaire", UFR Sciences Exactes et Naturelles, Chemin des Rouliers, 51100 Reims, France.
authors.forename: Laurent
authors.initials: L
authors.lastname: Duca
authors.affiliation: Université de Reims Champagne-Ardenne, UMR CNRS 7369, "Matrice Extracellulaire et Dynamique Cellulaire", UFR Sciences Exactes et Naturelles, Chemin des Rouliers, 51100 Reims, France.
authors.forename: Beatrice
authors.initials: B
authors.lastname: Romier
authors.affiliation: Université de Reims Champagne-Ardenne, UMR CNRS 7369, "Matrice Extracellulaire et Dynamique Cellulaire", UFR Sciences Exactes et Naturelles, Chemin des Rouliers, 51100 Reims, France.
authors.forename: Pascal
authors.initials: P
authors.lastname: Maurice
authors.affiliation: Université de Reims Champagne-Ardenne, UMR CNRS 7369, "Matrice Extracellulaire et Dynamique Cellulaire", UFR Sciences Exactes et Naturelles, Chemin des Rouliers, 51100 Reims, France.
authors.forename: Laurent
authors.initials: L
authors.lastname: Debelle
authors.affiliation: Université de Reims Champagne-Ardenne, UMR CNRS 7369, "Matrice Extracellulaire et Dynamique Cellulaire", UFR Sciences Exactes et Naturelles, Chemin des Rouliers, 51100 Reims, France.
authors.forename: Laurent
authors.initials: L
authors.lastname: Martiny
authors.affiliation: Université de Reims Champagne-Ardenne, UMR CNRS 7369, "Matrice Extracellulaire et Dynamique Cellulaire", UFR Sciences Exactes et Naturelles, Chemin des Rouliers, 51100 Reims, France.|Pôle Thoracique-Cardio-Neuro-Vasculaire, Centre hospitalier universitaire, 45 Rue Cognacq-Jay, 51100 Reims, France.
authors.forename: Vincent
authors.initials: V
authors.lastname: Durlach
authors.affiliation: Université de Reims Champagne-Ardenne, UMR CNRS 7369, "Matrice Extracellulaire et Dynamique Cellulaire", UFR Sciences Exactes et Naturelles, Chemin des Rouliers, 51100 Reims, France.|Plateau de Modélisation Moléculare Multi-échelle, UFR Sciences Exactes et Naturelles, Chemin des Rouliers, 51100 Reims, France.
authors.forename: Stephanie
authors.initials: S
authors.lastname: Baud
authors.affiliation: Université de Reims Champagne-Ardenne, UMR CNRS 7369, "Matrice Extracellulaire et Dynamique Cellulaire", UFR Sciences Exactes et Naturelles, Chemin des Rouliers, 51100 Reims, France.
authors.forename: Sebastien
authors.initials: S
authors.lastname: Blaise
mesh_terms: D008968:Molecular Conformation; D056004:Molecular Dynamics Simulation; D011134:Polysaccharides / Q000737:chemistry* / Q000378:metabolism*; D012794:Sialic Acids / Q000737:chemistry* / Q000378:metabolism*
chemical_list: D011134:Polysaccharides; D012794:Sialic Acids