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Insights Into The Mechanism Of Interaction Between Trehalose-Conjugated Beta-Sheet Breaker Peptides And Aβ(1-42) Fibrils By Molecular Dynamics Simulations (157 visite)

Autiero I, Langella E, Saviano M

Molecular Biosystems (ISSN: 1742-206x, 1742-2206), 2013; 9(11): 2835-2841.

Tipo di articolo: Journal Article, , Impact factor: 3.18, Impact factor a 5 anni: 4.132, Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-84885146974&partnerID=40&md5=dc792fe6b2003ef5867d95c0885943cc

Parole chiave: Amyloid, Amyloid Beta Protein, Amyloid Beta-Protein (1-42), Ligand, Peptide, Peptide Fragment, Protein Binding, Trehalose, Amyloid Beta Protein (1 42), Chemical Phenomena, Chemical Structure, Chemistry, Conformation, Human, Hydrogen Bond, Metabolism, Molecular Dynamics, Protein Multimerization, Protein Secondary Structure, Protein Stability, Article, Amyloid Beta-Peptides, Hydrogen Bonding, Hydrophobic And Hydrophilic Interactions, Models, Molecular Conformation, Molecular Dynamics Simulation, Protein Structure,

Affiliazioni: *** IBB - CNR ***
National Research Council, Institute of Biostructures and Bioimaging, 80138 Naples, Italy


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An attractive strategy to contrast the Alzheimer disease (AD) is represented by the development of -sheet breaker peptides (BSB). -sheet breakers constitute a class of compounds which have shown a good efficacy in preventing the A fibrillogenesis; however, their mechanism of action has not been precisely understood. In this context, we have studied the structural basis underlying the inhibitory effect of A (1-42) fibrillogenesis explicated by two promising trehalose-conjugated BSB peptides using an all-atom molecular dynamics (MD) approach. Our simulations suggest that the binding on the two protofibril ends occurs through different binding modes. In particular, binding on the odd edge (chain A) is guided by a well defined hydrophobic cleft, which is common to both ligands. Moreover, targeting chain A entails a significant structure destabilization leading to a partial loss of structure and is an energetically favoured process. A significant contribution of the trehalose moiety to the stability of the complexes emerged from our results. The energetically favoured hydrophobic cleft detected on chain A could represent a good starting point for the design of new molecules with improved anti-aggregating features. 2013 The Royal Society of Chemistry

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Chino M, Zhang SQ, Pirro F, Leone L, Maglio O, Lombardi A, Degrado WF
* Spectroscopic and metal binding properties of a de novo metalloprotein binding a tetrazinc cluster (28 visite)
Biopolymers (ISSN: 1097-0282electronic, 0006-3525linking, 0006-3525print), 2018 Sep 11; 109(10): e23339-e23339.
Impact Factor: 2.572
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Magri A, Pietropaolo A, Tabbì G, La Mendola D, Rizzarelli E
* From Peptide Fragments to Whole Protein: Copper(II) Load and Coordination Features of IAPP (68 visite) (PDF 8 visite)
Chemistry (ISSN: 1521-3765electronic, 0947-6539linking), 2017 Dec 19; 23(71): 17898-17902.
Impact Factor: 5.476
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Di Natale G, Bellia F, Sciacca F, Campagna T, Pappalardo G
* Tau-peptide fragments and their copper(II) complexes: Effects on Amyloid-beta aggregation (91 visite)
Inorganica Chimica Acta, 2017 Sep; N/D: N/D-N/D.
Impact Factor: 2.002
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Grasso GI, Bellia F, Arena G, Satriano C, Vecchio G, Rizzarelli E
* Multitarget trehalose-carnosine conjugates inhibit Aβ aggregation, tune copper(II) activity and decrease acrolein toxicity (110 visite)
Eur J Med Chem (ISSN: 0223-5234, 1768-3254, 1768-3254electronic), 2017; 135: 447-457.
Impact Factor: 4.519
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Sinopoli A, Giuffrida A, Tomasello MF, Giuffrida ML, Leone M, Attanasio F, Caraci F, De Bona P, Naletova I, Saviano M, Copani A, Pappalardo G, Rizzarelli E
* Ac-LPFFD-Th: A Trehalose-Conjugated Peptidomimetic as a Strong Suppressor of Amyloid-beta Oligomer Formation and Cytotoxicity (111 visite)
Chembiochem (ISSN: 1439-7633electronic, 1439-4227linking), 2016 Aug 17; 17(16): 1541-1549.
Impact Factor: 2.847
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Oliveri V, Bellia F, Grasso GI, Pietropaolo A, Vecchio G
* Trehalose-8-hydroxyquinoline conjugates as antioxidant modulators of Aβ aggregation (103 visite)
Rsc Advances (ISSN: 2046-2069), 2016; 6(53): 47229-47236.
Impact Factor: 3.108
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Mercurio FA, Di Natale C, Pirone L, Scognamiglio PL, Marasco D, Pedone EM, Saviano M, Leone M
* Peptide Fragments of Odin-Sam1: Conformational Analysis and Interaction Studies with EphA2-Sam (139 visite)
Chembiochem (ISSN: 1439-4227, 1439-7633, 1439-7633electronic), 2015; 16(11): 1629-1636.
Impact Factor: 2.85
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Mügge C, Marzo T, Massai L, Hildebrandt J, Ferraro G, Rivera-Fuentes P, Metzler-Nolte N, Merlino A, Messori L, Weigand W
* Platinum(II) Complexes with O, S Bidentate Ligands: Biophysical Characterization, Antiproliferative Activity, and Crystallographic Evidence of Protein Binding (93 visite)
Inorg Chem (ISSN: 0020-1669, 1520-510x, 1520-510xelectronic), 2015; 54(17): 8560-8570.
Impact Factor: 4.82
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Travaglia A, La Mendola D, Magrì A, Pietropaolo A, Nicoletti VG, Grasso G, Malgieri G, Fattorusso R, Isernia C, Rizzarelli E
* Zinc(II) interactions with brain-derived neurotrophic factor N-terminal peptide fragments: inorganic features and biological perspectives (147 visite)
Inorg Chem (ISSN: 1520-510x, 0020-1669, 1520-510xelectronic), 2013 Oct 7; 52(19): 11075-11083.
Impact Factor: 4.794
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Arena G, La Mendola D, Pappalardo G, Sovago I, Rizzarelli E
* Interactions of Cu 2+ with prion family peptide fragments: Considerations on affinity, speciation and coordination (236 visite)
Coordination Chemistry Reviews (ISSN: 0010-8545), 2012 Oct; 256(19-20): 2202-2218.
Impact Factor: 11.016
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Jószai V, Turi I, Kállay C, Pappalardo G, Di Natale G, Rizzarelli E, Sóvágó I
* Mixed metal copper(II)-nickel(II) and copper(II)-zinc(II) complexes of multihistidine peptide fragments of human prion protein (149 visite)
J Chem Res (ISSN: 1873-3344, 0162-0134, 0162-0134print), 2012 Jul; 112: 17-24.
Impact Factor: 3.197
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La Mendola D, Magrì A, Santoro AM, Nicoletti VG, Rizzarelli E
* Copper(II) interaction with peptide fragments of histidine-proline-rich glycoprotein: Speciation, stability and binding details (116 visite)
J Chem Res (ISSN: 1873-3344, 0162-0134, 0162-0134print), 2012 Jun; 111: 59-69.
Impact Factor: 3.197
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La Mendola D, Farkas D, Bellia F, Magri A, Travaglia A, Hansson O, Rizzarelli E
* Probing the copper(II) binding features of angiogenin. Similarities and differences between a N-terminus peptide fragment and the recombinant human protein (118 visite)
Inorg Chem (ISSN: 1520-510x, 0020-1669, 1520-510xelectronic), 2012 Jan 2; 51(1): 128-141.
Impact Factor: 4.593
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Satriano C, Fragalà ME, Forte G, Santoro AM, La Mendola D, Kasemo B
* Surface adsorption of fibronectin-derived peptide fragments: The influence of electrostatics and hydrophobicity for endothelial cells adhesion (103 visite)
Soft Matter (ISSN: 1744-683x), 2012; 8(1): 53-56.
Impact Factor: 3.909
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Grasso GI, Arena G, Bellia F, Maccarrone G, Parrinello M, Pietropaolo A, Vecchio G, Rizzarelli E
* Intramolecular weak interactions in the thermodynamic stereoselectivity of copper(II) complexes with carnosine-trehalose conjugates (136 visite)
Chemistry (ISSN: 1521-3765, 0947-6539, 1521-3765electronic), 2011 Sep 16; 17(34): 9448-9455.
Impact Factor: 5.925
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Kállay C, Turi I, Timári S, Nagy Z, Sanna D, Pappalardo G, De Bona P, Rizzarelli E, Sóvágó I
* The effect of point mutations on copper(II) complexes with peptide fragments encompassing the 106-114 region of human prion protein (145 visite)
Monatshefte Fur Chemie (ISSN: 0026-9247), 2011 Apr; 142(4): 411-419.
Impact Factor: 1.532
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Cucinotta V, Giuffrida A, Grasso G, MacCarrone G, Mazzaglia A, Messina M, Vecchio G
* Diaminotrehalose-capped β-cyclodextrin, a new member of hemispherodextrins: Synthesis, thermodynamic and spectroscopic characterization and its exploitation in chiral electrokinetic chromatography (107 visite)
J Sep Sci (ISSN: 1615-9306), 2011 Jan; 34(1): 70-76.
Impact Factor: 2.733
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Milardi D, Sciacca MFM, Pappalardo M, Grasso DM, La Rosa C
* The Role Of Aromatic Side-Chains In Amyloid Growth And Membrane Interaction Of The Islet Amyloid Polypeptide Fragment Lanflvh (130 visite)
Eur Biophys J, 2011 Jan; 40(1): 1-12.
Impact Factor: 3.832
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Spina-Purrello V, Giliberto S, Barresi V, Nicoletti VG, Giuffrida Stella AM, Rizzarelli E
* Modulation of PARP-1 and PARP-2 expression by L-carnosine and trehalose after LPS and INFγ-induced oxidative stress (124 visite)
Neurochemical Research (ISSN: 0364-3190, 1573-6903), 2010 Dec; 35(12): 2144-2153.
Impact Factor: 2.608
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Turi I, Kállay C, Szikszai D, Pappalardo G, Di Natale G, De Bona P, Rizzarelli E, Sóvágó I
* Nickel(II) complexes of the multihistidine peptide fragments of human prion protein (115 visite)
J Chem Res (ISSN: 1873-3344, 0162-0134, 0162-0134print), 2010 Sep; 104(8): 885-891.
Impact Factor: 3.317
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La Mendola D, Magrì A, Campagna T, Campitiello MA, Raiola L, Isernia C, Hansson O, Bonomo RP, Rizzarelli E
* A doppel alpha-helix peptide fragment mimics the copper(II) interactions with the whole protein (359 visite)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2010 Jun 1; 16(21): 6212-6223.
Impact Factor: 5.476
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Mazzaglia A, Micali N, Scolaro LM, Attanasio F, Magrí A, Pappalardo G, Villari V
* Aggregation properties of the peptide fragments derived from the 17-29 region of the human and rat IAPP: A comparative study with two PEG-conjugated variants of the human sequence (169 visite)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2010 Jan 21; 114(2): 705-713.
Impact Factor: 3.603
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Jozsa E, Hosz K, Kallay C, De Bona P, Damante CA, Pappalardo G, Rizzarelli E, Sovago I
* Nickel (ii) And Mixed Metal Complexes Of Amyloid-B N-Terminus. Results Of Potentiometric And Spectroscopic Studies On The Binary Nickel (ii) And Mixed Metal Nickel (ii)-Copper (ii) And Nickel (ii)-Copper (ii)-Zinc (ii) Complexes Of Peptide Fragments (169 visite)
Dalton Trans (ISSN: 1477-9226, 1477-9234, 1477-9234electronic), 2010; 39(30): 7046-7053.
Impact Factor: 3.647
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Damante CA, Osz K, Nagy Z, Pappalardo G, Grasso G, Impellizzeri G, Rizzarelli E, Sóvágó I
* Metal Loading Capacity Of Abeta N-Terminus: A Combined Potentiometric And Spectroscopic Study Of Zinc (ii) Complexes With Abeta (1-16), Its Short Or Mutated Peptide Fragments And Its Polyethylene Glycol-Ylated Analogue (130 visite)
Inorg Chem (ISSN: 0020-1669, 1520-510x, 1520-510xelectronic), 2009 Nov 2; 48(21): 10405-10415.
Impact Factor: 4.657
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Palladino P, Ronga L, Benedetti E, Rossi F, Ragone R
* Peptide Fragment Approach to Prion Misfolding: The Alpha-2 Domain (123 visite)
International Journal Of Peptide Research And Therapeutics (ISSN: 1573-3149, 0929-5666), 2009 Sep; 15(3): 165-176.
Impact Factor: 0.869
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Di Natale G, Osz K, Nagy Z, Sanna D, Micera G, Pappalardo G, Sovago I, Rizzarelli E
* The Interaction Of Copper (ii) With The Prion Peptide Fragment Huprp (76-114) Encompassing Four Histidyl Residues Within And Outside The Octarepeat Domain (109 visite)
Inorg Chem (ISSN: 0020-1669, 1520-510x, 1520-510xelectronic), 2009 May 4; 48(9): 4239-4250.
Impact Factor: 4.657
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La Mendola D, Magrì A, Hansson O, Bonomo RP, Rizzarelli E
* Copper(II) complexes with peptide fragments encompassing the sequence 122-130 of human doppel protein (102 visite)
Journal Of Inorganic Biochemistry, 2009 May; 103(5): 758-765.
Impact Factor: 3.444
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De Bona P, Giuffrida ML, Caraci F, Copani A, Pignataro B, Attanasio F, Cataldo S, Pappalardo G, Rizzarelli E
* Design And Synthesis Of New Trehalose-Conjugated Pentapeptides As Inhibitors Of Abeta (1-42) Fibrillogenesis And Toxicity (173 visite)
J Pept Sci (ISSN: 1075-2617, 1099-1387, 1075-2617print), 2009 Mar; 15(3): 220-228.
Impact Factor: 1.807
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Damante CA, Ösz K, Nagy Z, Pappalardo G, Grasso G, Impellizzeri G, Rizzarelli E, Sóvágó I
* The Metal Loading Ability Of Beta-Amyloid N-Terminus: A Combined Potentiometric And Spectroscopic Study Of Copper (ii) Complexes With Beta-Amyloid (1-16), Its Short Or Mutated Peptide Fragments, And Its Polyethylene Glycol (peg)-Ylated Analogue (127 visite)
Inorg Chem (ISSN: 0020-1669, 1520-510x, 1520-510xelectronic), 2008 Oct 20; 47(20): 9669-9683.
Impact Factor: 4.147
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De Bona P, Giuffrida ML, Attanasio F, Copani A, Pignataro B, Cataldo S, Rizzarelli E, Pappalardo G
* Designing trehalose-conjugated peptides for the inhibition of Alzheimer's A beta oligornerization and neurotoxicity (134 visite)
J Pept Sci (ISSN: 1075-2617, 1099-1387, 1075-2617print), 2008 Sep; 14(8): N/D-N/D.
Impact Factor: 1.654
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Attanasio F, Cascio C, Fisichella S, Nicoletti VG, Pignataro B, Savarino A, Rizzarelli E
* Trehalose Effects On Alpha-Crystallin Aggregates (157 visite)
(ISSN: 0006-291x), 2007 Mar 23; 354(4): 899-905.
Impact Factor: 2.749
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Osz K, Nagy Z, Pappalardo G, Di Natale G, Sanna D, Micera G, Rizzarelli E, Sóvágó I
* Copper(II) interaction with prion peptide fragments encompassing histidine residues within and outside the octarepeat domain: speciation, stability constants and binding details (131 visite)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2007; 13(25): 7129-7143.
Impact Factor: 5.33
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Di Natale G, Impellizzeri G, Pappalardo G
* Conformational properties of peptide fragments homologous to the 106-114 and 106-126 residues of the human prion protein: a CD and NMR spectroscopic study (119 visite)
Org Biomol Chem (ISSN: 1477-0520, 1477-0539, 1477-0539electronic), 2005 Feb 7; 3(3): 490-497.
Impact Factor: 2.547
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Brown DR, Guantieri V, Grasso G, Impellizzeri G, Pappalardo G, Rizzarelli E
* Copper(II) complexes of peptide fragments of the prion protein. Conformation changes induced by copper(II) and the binding motif in C-terminal protein region (127 visite)
J Chem Res (ISSN: 0162-0134, 1873-3344, 0162-0134print), 2004 Jan; 98(1): 133-143.
Impact Factor: 2.225
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34 Records (33 escludendo Abstract e Conferenze).
Impact factor totale: 125.659 (124.005 escludendo Abstract e Conferenze).
Impact factor a 5 anni totale: 130.398 (128.616 escludendo Abstract e Conferenze).







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