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A Combined NMR-Computational Study of the Interaction between Influenza Virus Hemagglutinin and Sialic Derivatives from Human and Avian Receptors on the Surface of Transfected Cells
by
Vasile, Francesca
, Siccardi, Antonio
, Tiana, Guido
, Panigada, Maddalena
, Potenza, Donatella
in
Animals
/ Cell Membrane
/ Hemagglutinin Glycoproteins, Influenza Virus - chemistry
/ Hemagglutinin Glycoproteins, Influenza Virus - genetics
/ Hemagglutinin Glycoproteins, Influenza Virus - metabolism
/ Humans
/ Hydrogen Bonding
/ Influenza
/ Ligands
/ Models, Molecular
/ Molecular Conformation
/ Molecular Dynamics Simulation
/ N-Acetylneuraminic Acid - chemistry
/ N-Acetylneuraminic Acid - metabolism
/ NMR
/ Nuclear magnetic resonance
/ Nuclear Magnetic Resonance, Biomolecular
/ Protein Binding
/ Receptors, Virus - chemistry
/ Receptors, Virus - metabolism
/ Spectrum analysis
/ Structure-Activity Relationship
/ Transfection
2018
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A Combined NMR-Computational Study of the Interaction between Influenza Virus Hemagglutinin and Sialic Derivatives from Human and Avian Receptors on the Surface of Transfected Cells
by
Vasile, Francesca
, Siccardi, Antonio
, Tiana, Guido
, Panigada, Maddalena
, Potenza, Donatella
in
Animals
/ Cell Membrane
/ Hemagglutinin Glycoproteins, Influenza Virus - chemistry
/ Hemagglutinin Glycoproteins, Influenza Virus - genetics
/ Hemagglutinin Glycoproteins, Influenza Virus - metabolism
/ Humans
/ Hydrogen Bonding
/ Influenza
/ Ligands
/ Models, Molecular
/ Molecular Conformation
/ Molecular Dynamics Simulation
/ N-Acetylneuraminic Acid - chemistry
/ N-Acetylneuraminic Acid - metabolism
/ NMR
/ Nuclear magnetic resonance
/ Nuclear Magnetic Resonance, Biomolecular
/ Protein Binding
/ Receptors, Virus - chemistry
/ Receptors, Virus - metabolism
/ Spectrum analysis
/ Structure-Activity Relationship
/ Transfection
2018
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A Combined NMR-Computational Study of the Interaction between Influenza Virus Hemagglutinin and Sialic Derivatives from Human and Avian Receptors on the Surface of Transfected Cells
by
Vasile, Francesca
, Siccardi, Antonio
, Tiana, Guido
, Panigada, Maddalena
, Potenza, Donatella
in
Animals
/ Cell Membrane
/ Hemagglutinin Glycoproteins, Influenza Virus - chemistry
/ Hemagglutinin Glycoproteins, Influenza Virus - genetics
/ Hemagglutinin Glycoproteins, Influenza Virus - metabolism
/ Humans
/ Hydrogen Bonding
/ Influenza
/ Ligands
/ Models, Molecular
/ Molecular Conformation
/ Molecular Dynamics Simulation
/ N-Acetylneuraminic Acid - chemistry
/ N-Acetylneuraminic Acid - metabolism
/ NMR
/ Nuclear magnetic resonance
/ Nuclear Magnetic Resonance, Biomolecular
/ Protein Binding
/ Receptors, Virus - chemistry
/ Receptors, Virus - metabolism
/ Spectrum analysis
/ Structure-Activity Relationship
/ Transfection
2018
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A Combined NMR-Computational Study of the Interaction between Influenza Virus Hemagglutinin and Sialic Derivatives from Human and Avian Receptors on the Surface of Transfected Cells
Journal Article
A Combined NMR-Computational Study of the Interaction between Influenza Virus Hemagglutinin and Sialic Derivatives from Human and Avian Receptors on the Surface of Transfected Cells
2018
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Overview
The development of small-molecule inhibitors of influenza virus Hemagglutinin could be relevant to the opposition of the diffusion of new pandemic viruses. In this work, we made use of Nuclear Magnetic Resonance (NMR) spectroscopy to study the interaction between two derivatives of sialic acid, Neu5Ac-α-(2,6)-Gal-β-(1–4)-GlcNAc and Neu5Ac-α-(2,3)-Gal-β-(1–4)-GlcNAc, and hemagglutinin directly expressed on the surface of recombinant human cells. We analyzed the interaction of these trisaccharides with 293T cells transfected with the H5 and H1 variants of hemagglutinin, which thus retain their native trimeric conformation in such a realistic environment. By exploiting the magnetization transfer between the protein and the ligand, we obtained evidence of the binding event, and identified the epitope. We analyzed the conformational features of the glycans with an approach combining NMR spectroscopy and data-driven molecular dynamics simulations, thus obtaining useful information for an efficient drug design.
Publisher
MDPI AG,MDPI
Subject
/ Hemagglutinin Glycoproteins, Influenza Virus - chemistry
/ Hemagglutinin Glycoproteins, Influenza Virus - genetics
/ Hemagglutinin Glycoproteins, Influenza Virus - metabolism
/ Humans
/ Ligands
/ Molecular Dynamics Simulation
/ N-Acetylneuraminic Acid - chemistry
/ N-Acetylneuraminic Acid - metabolism
/ NMR
/ Nuclear Magnetic Resonance, Biomolecular
/ Receptors, Virus - chemistry
/ Receptors, Virus - metabolism
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