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Open AccessArticle

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

1
Department of Chemistry, University of Milano, Via Golgi 19, 20133 Milano, Italy
2
Molecular Immunology Unit, San Raffaele Research Institute, via Olgettina 58, 20132 Milano, Italy
3
Center for Complexity and Biosystems and Department of Physics, University of Milano and INFN, Via Celoria 16, 20133 Milano, Italy
*
Author to whom correspondence should be addressed.
Int. J. Mol. Sci. 2018, 19(5), 1267; https://doi.org/10.3390/ijms19051267
Received: 16 March 2018 / Revised: 18 April 2018 / Accepted: 19 April 2018 / Published: 24 April 2018
(This article belongs to the Special Issue Molecular Recognition of Carbohydrates)
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. View Full-Text
Keywords: STD-NMR spectroscopy; influenza virus Hemagglutinin; ligand–protein interaction; transfected cells; antiviral drug discovery. STD-NMR spectroscopy; influenza virus Hemagglutinin; ligand–protein interaction; transfected cells; antiviral drug discovery.
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MDPI and ACS Style

Vasile, F.; Panigada, M.; Siccardi, A.; Potenza, D.; Tiana, G. 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. Int. J. Mol. Sci. 2018, 19, 1267.

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