title: Binding of a natural anthocyanin inhibitor to influenza neuraminidase by mass spectrometry.
abstract: The binding of a natural anthocyanin to influenza neuraminidase has been studied employing mass spectrometry and molecular docking. Derived from a black elderberry extract, cyanidin-3-sambubiocide has been found to be a potent inhibitor of sialidase activity. This study reveals the molecular basis for its activity for the first time. The anthocyanin is shown by parallel experimental and computational approaches to bind in the so-called 430-cavity in the vicinity of neuraminidase residues 356-364 and 395-432. Since this antiviral compound binds remote from Asp 151 and Glu 119, two residues known to regulate neuraminidase resistance, it provides the potential for the development of a new class of antivirals against the influenza virus without this susceptibility.
authors.affiliation: School of Molecular Bioscience, University of Sydney, Sydney, NSW, Australia.
authors.forename: Kavya
authors.initials: K
authors.lastname: Swaminathan
authors.forename: Jeffrey C
authors.initials: JC
authors.lastname: Dyason
authors.forename: Andrea
authors.initials: A
authors.lastname: Maggioni
authors.forename: Mark
authors.initials: M
authors.lastname: von Itzstein
authors.forename: Kevin M
authors.initials: KM
authors.lastname: Downard
mesh_terms: D000872:Anthocyanins / Q000037:antagonists & inhibitors* / Q000737:chemistry; D004187:Disaccharides / Q000737:chemistry*; D004587:Electrophoresis, Agar Gel; D009980:Influenza A virus / Q000201:enzymology*; D013058:Mass Spectrometry; D015394:Molecular Structure; D009439:Neuraminidase / Q000737:chemistry / Q000378:metabolism*; D011485:Protein Binding; D019032:Spectrometry, Mass, Matrix-Assisted Laser Desorption-Ionization
chemical_list: D000872:Anthocyanins; D004187:Disaccharides; C546691:cyanidin 3-sambubioside; D009439:Neuraminidase