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Marco Fragai

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Chemicals & Drugs

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Drug Design

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TOP 3
Vittorio Limongelli; Claudio Luchinat; Luciana Marinelli; Ettore Novellino; Bruno Pagano; Ivano Bertini; Linda Cerofolini; Sandro Cosconati; Stefano De Tito; Marco Fragai; Antonio Randazzo; Roberta Trotta; Michele Parrinello
The G-triplex DNA.
Bertrand Czarny; Laurent Devel; Fabrice Beau; Vito Calderone; Evelyne Cassar-Lajeunesse; Marco Fragai; Claudio Luchinat; Enrico A Stura; Laura Vera; Vincent Dive
Molecular determinants of a selective matrix metalloprotease-12 inhibitor: insights from crystallography and thermodynamic studies.
Marco Bartoloni; Blanca E Domínguez; Elisa Dragoni; Marco Fragai; Hans-Joachim Gabius; Jesús Jiménez-Barbero; Claudio Luchinat; Sabine André; Ana Ardá; Barbara Richichi; Cristina Nativi
Targeting matrix metalloproteinases: design of a bifunctional inhibitor for presentation by tumour-associated galectins.

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All Publications

2013: Vittorio Limongelli; Claudio Luchinat; Luciana Marinelli; Ettore Novellino; Bruno Pagano; Ivano Bertini; Linda Cerofolini; Sandro Cosconati; Stefano De Tito; Marco Fragai; Antonio Randazzo; Roberta Trotta; Michele Parrinello
The G-triplex DNA.
Angewandte Chemie (International ed. in English) 2013;52(8):2269-73.
2013: Bertrand Czarny; Laurent Devel; Fabrice Beau; Vito Calderone; Evelyne Cassar-Lajeunesse; Marco Fragai; Claudio Luchinat; Enrico A Stura; Laura Vera; Vincent Dive
Molecular determinants of a selective matrix metalloprotease-12 inhibitor: insights from crystallography and thermodynamic studies.
Journal of medicinal chemistry 2013;56(3):1149-59.
2013: Marco Bartoloni; Blanca E Domínguez; Elisa Dragoni; Marco Fragai; Hans-Joachim Gabius; Jesús Jiménez-Barbero; Claudio Luchinat; Sabine André; Ana Ardá; Barbara Richichi; Cristina Nativi
Targeting matrix metalloproteinases: design of a bifunctional inhibitor for presentation by tumour-associated galectins.
Chemistry (Weinheim an der Bergstrasse, Germany) 2013;19(6):1896-902.
2013: Ivano Bertini; Valentina Borsi; Linda Cerofolini; Soumyasri Das Gupta; Marco Fragai; Claudio Luchinat
Solution structure and dynamics of human S100A14.
Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry 2013;18(2):183-94.
2012: Valentina Borsi; Linda Cerofolini; Marco Fragai; Claudio Luchinat
NMR characterization of the C-terminal tail of full-length RAGE in a membrane mimicking environment.
Journal of biomolecular NMR 2012;54(3):285-90.
2012: Mattia Mori; Cristina Nativi; Eugenio Torre; Emanuele De Lorenzo; Marco Fragai; Claudio Luchinat; Annarosa Arcangeli
A highly soluble matrix metalloproteinase-9 inhibitor for potential treatment of dry eye syndrome.
Basic & clinical pharmacology & toxicology 2012;111(5):289-95.
2012: Ivano Bertini; Vito Calderone; Linda Cerofolini; Marco Fragai; Carlos F G C Geraldes; Petr Hermann; Claudio Luchinat; Giacomo Parigi; João M C Teixeira
The catalytic domain of MMP-1 studied through tagged lanthanides.
FEBS letters 2012;586(5):557-67.
2012: Ivano Bertini; Marco Fragai; Janelle L Lauer; Claudio Luchinat; Maxime Melikian; Mirco Toccafondi; Gregg B Fields
Structural basis for matrix metalloproteinase 1-catalyzed collagenolysis.
Journal of the American Chemical Society 2012;134(4):2100-10.
2010: Emanuele Attolino; Vito Calderone; Elisa Dragoni; Marco Fragai; Barbara Richichi; Claudio Luchinat; Cristina Nativi
Structure-based approach to nanomolar, water soluble matrix metalloproteinases inhibitors (MMPIs).
European journal of medicinal chemistry 2010;45(12):5919-25.
2010: Valentina Borsi; Vito Calderone; Marco Fragai; Claudio Luchinat; Niko Sarti
Entropic contribution to the linking coefficient in fragment based drug design: a case study.
Journal of medicinal chemistry 2010;53(10):4285-9.
2009: Ivano Bertini; V Calderone; Marco Fragai; Claudio Luchinat; E Talluri
Structural basis of serine/threonine phosphatase inhibition by the archetypal small molecules cantharidin and norcantharidin.
Journal of medicinal chemistry 2009;52(15):4838-43.
2009: Ivano Bertini; Marco Fragai; Claudio Luchinat; Maxime Melikian; Chiara Venturi
Characterisation of the MMP-12-elastin adduct.
Chemistry (Weinheim an der Bergstrasse, Germany) 2009;15(32):7842-5.
2009: Ivano Bertini; Marco Fragai; Claudio Luchinat; Maxime Melikian; Efstratios Mylonas; Niko Sarti; Dmitri I Svergun
Interdomain flexibility in full-length matrix metalloproteinase-1 (MMP-1).
The Journal of biological chemistry 2009;284(19):12821-8.
2009: Elisa Dragoni; Vito Calderone; Marco Fragai; Rahul Jaiswal; Claudio Luchinat; Cristina Nativi
Biotin-tagged probes for MMP expression and activation: design, synthesis, and binding properties.
Bioconjugate chemistry 2009;20(4):719-27.
2009: Ivano Bertini; Marco Fragai; Claudio Luchinat
Intra- and interdomain flexibility in matrix metalloproteinases: functional aspects and drug design.
Current pharmaceutical design 2009;15(31):3592-605.
2008: Ivano Bertini; Vito Calderone; Marco Fragai; Rahul Jaiswal; Claudio Luchinat; Maxime Melikian; Efstratios Mylonas; Dmitri I Svergun
Evidence of reciprocal reorientation of the catalytic and hemopexin-like domains of full-length MMP-12.
Journal of the American Chemical Society 2008;130(22):7011-21.
2008: Ivano Bertini; Marco Fragai; Claudio Luchinat; Eleonora Talluri
Water-based ligand screening for paramagnetic metalloproteins.
Angewandte Chemie (International ed. in English) 2008;47(24):4533-7.
2007: Antonella Nesi; Marco Fragai
Substrate specificities of matrix metalloproteinase 1 in PAR-1 exodomain proteolysis.
Chembiochem : a European journal of chemical biology 2007;8(12):1367-9.
2007: Emanuele Chirivino; Cesare Giordano; Sara Faini; Luciano Cellai; Marco Fragai
Tuning sensitivity in paramagnetic NMR detection of ligand-DNA interactions.
ChemMedChem 2007;2(8):1153-6.
2007: Giuseppe Grasso; Marco Fragai; Enrico Rizzarelli; Giuseppe Spoto; Kwon Joo Yeo
A new methodology for monitoring the activity of cdMMP-12 anchored and freeze-dried on Au (111).
Journal of the American Society for Mass Spectrometry 2007;18(5):961-9.
2007: Stéphane Balayssac; Ivano Bertini; Katja Fälber; Marco Fragai; Stefan Jehle; Moreno Lelli; Claudio Luchinat; Hartmut Oschkinat; Kwon Joo Yeo
Solid-state NMR of matrix metalloproteinase 12: an approach complementary to solution NMR.
Chembiochem : a European journal of chemical biology 2007;8(5):486-9.
2007: Ivano Bertini; Vito Calderone; Marco Fragai; Andrea Giachetti; Mauro Loconte; Claudio Luchinat; Massimiliano Maletta; Cristina Nativi; Kwon Joo Yeo
Exploring the subtleties of drug-receptor interactions: the case of matrix metalloproteinases.
Journal of the American Chemical Society 2007;129(9):2466-75.
2006: Ivano Bertini; Vito Calderone; Marco Fragai; Claudio Luchinat; Massimiliano Maletta; Kwon Joo Yeo
Snapshots of the reaction mechanism of matrix metalloproteinases.
Angewandte Chemie (International ed. in English) 2006;45(47):7952-5.
2006: Marco Fragai; Claudio Luchinat; Giacomo Parigi
"Four-dimensional" protein structures: examples from metalloproteins.
Accounts of chemical research 2006;39(12):909-17.
2006: Giuseppe Grasso; Marco Fragai; Enrico Rizzarelli; Giuseppe Spoto; Kwon Joo Yeo
In situ AP/MALDI-MS characterization of anchored matrix metalloproteinases.
Journal of mass spectrometry : JMS 2006;41(12):1561-9.
2006: Claudia Mannino; Marco Nievo; Fabrizio Machetti; Athanasios Papakyriakou; Vito Calderone; Marco Fragai; Antonio Guarna
Synthesis of bicyclic molecular scaffolds (BTAa): an investigation towards new selective MMP-12 inhibitors.
Bioorganic & medicinal chemistry 2006;14(22):7392-403.
2006: Vito Calderone; Marco Fragai; Claudio Luchinat; Cristina Nativi; Barbara Richichi; Stefano Roelens
A high-affinity carbohydrate-containing inhibitor of matrix metalloproteinases.
ChemMedChem 2006;1(6):598-601.
2005: Giuseppe Grasso; Roberta D'Agata; Enrico Rizzarelli; Giuseppe Spoto; Luca D'Andrea; Carlo Pedone; Andrea Picardi; Alessandra Romanelli; Marco Fragai; Kwon Joo Yeo
Activity of anchored human matrix metalloproteinase-1 catalytic domain on Au (111) surfaces monitored by ESI-MS.
Journal of mass spectrometry : JMS 2005;40(12):1565-71.
2005: Ivano Bertini; Marco Fragai; Andrea Giachetti; Claudio Luchinat; Massimiliano Maletta; Giacomo Parigi; Kwon Joo Yeo
Combining in silico tools and NMR data to validate protein-ligand structural models: application to matrix metalloproteinases.
Journal of medicinal chemistry 2005;48(24):7544-59.
2005: Marco Fragai; Cristina Nativi; Barbara Richichi; Chiara Venturi
Design in silico, synthesis and binding evaluation of a carbohydrate-based scaffold for structurally novel inhibitors of matrix metalloproteinases.
Chembiochem : a European journal of chemical biology 2005;6(8):1345-9.
2005: Ivano Bertini; Vito Calderone; Marta Cosenza; Marco Fragai; Yong-Min Lee; Claudio Luchinat; Stefano Mangani; Beatrice Terni; Paola Turano
Conformational variability of matrix metalloproteinases: beyond a single 3D structure.
Proceedings of the National Academy of Sciences of the United States of America 2005;102(15):5334-9.
2004: Surya De; Barbara Becattini; Kevin J Crowell; Roberto Fattorusso; Martino Forino; Marco Fragai; Dawoon Jung; Tomas Mustelin; Lutz Tautz
NMR-based techniques in the hit identification and optimisation processes.
Expert opinion on therapeutic targets 2004;8(6):597-611.
2004: Ivano Bertini; Francesca Bianchini; Lido Calorini; Stefano Colagrande; Marco Fragai; Alessandro Franchi; Oreste Gallo; Cinzia Gavazzi; Claudio Luchinat
Persistent contrast enhancement by sterically stabilized paramagnetic liposomes in murine melanoma.
Magnetic resonance in medicine : official journal of the Society of Magnetic Resonance in Medicine / Society of Magnetic Resonance in Medicine 2004;52(3):669-72.
2004: Ivano Bertini; Marco Fragai; Yong-Min Lee; Claudio Luchinat; Beatrice Terni
Paramagnetic metal ions in ligand screening: the Co(II) matrix metalloproteinase 12.
Angewandte Chemie (International ed. in English) 2004;43(17):2254-6.
2004: Ivano Bertini; Vito Calderone; Marco Fragai; Claudio Luchinat; Stefano Mangani; Beatrice Terni
Crystal structure of the catalytic domain of human matrix metalloproteinase 10.
Journal of molecular biology 2004;336(3):707-16.
2004: Francesco Berti; paolo costantino; Marco Fragai; Claudio Luchinat
Water accessibility, aggregation, and motional features of polysaccharide-protein conjugate vaccines.
Biophysical journal 2004;86(1 Pt 1):3-9.
2003: Ivano Bertini; Vito Calderone; Marco Fragai; Claudio Luchinat; Stefano Mangani; Beatrice Terni
X-ray structures of binary and ternary enzyme-product-inhibitor complexes of matrix metalloproteinases.
Angewandte Chemie (International ed. in English) 2003;42(23):2673-6.
2002: Wen-Hong Li; Giacomo Parigi; Marco Fragai; Claudio Luchinat; Thomas J Meade
Mechanistic studies of a calcium-dependent MRI contrast agent.
Inorganic chemistry 2002;41(15):4018-24.
2002: Silvio Aime; Nicola D'Amelio; Marco Fragai; Yong-Min Lee; Claudio Luchinat; Enzo Terreno; Gianni Valensin
A paramagnetic probe to localize residues next to carboxylates on protein surfaces.
Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry 2002;7(6):617-22.
2001: Ivano Bertini; Marco Fragai; Claudio Luchinat; Giacomo Parigi
Solvent (1)H NMRD study of hexaaquochromium(III): inferences on hydration and electron relaxation.
Inorganic chemistry 2001;40(16):4030-5.