Selected publications (2011-2020)

Members of the lab are highlighted among the authors.



  • Ascenzi, P., Polticelli, F., Coletta, M. (2019) Oxygen dissociation from ferrous oxygenated human hemoglobin:haptoglobin complexes confirms that in the R-state α and β chains are functionally heterogeneous. Sci Rep. 9, 6780.
  • Macari, G., Toti, D., Polticelli, F. (2019) Computational methods and tools for binding site recognition between proteins and small molecules: from classical geometrical approaches to modern machine learning strategies. J. Comp.-Aided Mol. Des. 33, 887-903
  • Macari, G., Toti, D., Del Moro, C., Polticelli, F. (2019) Fragment-Based Ligand-Protein Contact Statistics: Application to Docking Simulations. Int. J. Mol. Sci. 20, 2499
  • Di Paolo, ML., Cervelli, M., Mariottini, P., Leonetti, A., Polticelli, F., Rosini, M., Milelli, A., Basagni, F., Venerando, R., Agostinelli, E., Minarini, A. (2019) Exploring the activity of polyamine analogues on polyamine and spermine oxidase: methoctramine, a potent and selective inhibitor of polyamine oxidase. J Enzyme Inhib Med. 34, 740-752.
  • Leboffe, L., Di Masi, A., Polticelli, F., Trezza, V., Ascenzi, P. (2019) Structural basis of drug recognition by human serum albumin. Curr Med Chem. (E-pub Ahead of Print)


  • Ascenzi, P., Leboffe, L., Toti, D., Polticelli, F., Trezza, V. (2018) Fipronil recognition by the FA1 site of human serum albumin. J Mol Recognit. 31, e2713
  • Ascenzi, P., De Simone, G., Polticelli, F., Gioia, M., Coletta, M. (2018) Reductive nitrosylation of ferric human hemoglobin bound to human haptoglobin 1-1 and 2-2. J Biol Inorg Chem. 23, 437-445.
  • Bonaccorsi di Patti, MC., Cutone, A., Polticelli, F., Rosa, L., Lepanto, MS., Valenti, P., Musci, G. (2018) The ferroportin-ceruloplasmin system and the mammalian iron homeostasis machine: regulatory pathways and the role of lactoferrin. Biometals. 31, 399-414.
  • Brandi, V., Di Lella, V., Marino, M., Ascenzi, P., Polticelli, F. (2018) A comprehensive in silico analysis of huntingtin and its interactome. J Biomol Struct Dyn. 36, 3155-3171.
  • De Simone, G., Polticelli, F., Aime, S., Ascenzi, P. (2018) No Lanthanides-based Catalysis in Eukaryotes. IUBMB. 71, 398-399
  • De Simone, G., di Masi, A., Polticelli, F., Ascenzi, P. (2018) Human nitrobindin: the first example of an all-β-barrel ferric heme-protein that catalyzes peroxynitrite detoxification. FEBS Open Bio. 8, 2002-2010
  • De Simone, G., Polticelli, F., Aime, S., Ascenzi, P. (2018) Lanthanides-based catalysis in eukaryotes. IUBMB Life. 70, 1067-1075
  • D'Angelo, F., Baldelli, V., Halliday, N., Pantalone, P., Polticelli, F., Fiscarelli, E., Williams, P., Visca, P., Leoni, L., Rampioni, G. (2018) Identification of FDA-Approved Drugs as Antivirulence Agents Targeting the pqs Quorum-Sensing System of Pseudomonas aeruginosa. Antimicrob Agents Chemother. 62
  • Di Masi, A., Leboffe, L., Polticelli, F., Tonon, F., Zennaro, C., Caterino, M., Stano, P., Fischer, S., Hägele, M., Müller, M., Kleger, A., Papatheodorou, P., Nocca, G., Arcovito, A., Gori, A., Ruoppolo, M., Barth, H., Petrosillo, N., Ascenzi, P., Di Bella, S. (2018) Human Serum Albumin Is an Essential Component of the Host Defense Mechanism Against Clostridium difficile Intoxication. J Infect Dis. 218, 1424-1435
  • Majore, S., Bonaccorsi di Patti, MC., Valiante, M., Polticelli, F., Cortese, A., Di Bartolomeo, S., De Bernardo, C., De Muro, M., Faienza, F., Radio, FC., Grammatico, P., Musci, G. (2018) Characterization of three novel pathogenic SLC40A1 mutations and genotype/phenotype correlations in 7 Italian families with type 4 hereditary hemochromatosis. Biochim Biophys Acta Mol Basis Dis. 1864, 464-470.
  • Rojas-Lopez, M., Zorgani, MA., Kelley, LA., Bailly, X., Kajava, AV., Henderson, IR., Polticelli, F., Pizza, M., Rosini, R., Desvaux, M. (2018) Identification of the Autochaperone Domain in the Type Va Secretion System (T5aSS): Prevalent Feature of Autotransporters with a β-Helical Passenger. Front Microbiol. 8, 2607.
  • Toti, D., Macari, G., Polticelli, F. (2018) Protein-ligand binding site detection as an alternative route to molecular docking and drug repurposing. Bio-Algorithms and Med-Systems, 14, 20180004.
  • Toti, D., Viet Hung, L., Tortosa, V., Brandi, V., Polticelli, F. (2018) LIBRA-WA: a web application for ligand binding site detection and protein function recognition. Bioinformatics. 34, 878-880.


  • Di Muzio, E., Toti, D., Polticelli, F. (2017) DockingApp: a user friendly interface for facilitated docking simulations with AutoDock Vina. J Comput Aided Mol Des. 31, 213-218.
  • Caprari, S., Minervini, G., Brandi, V., Polticelli, F. (2017) In silico study of the structure and function of Streptococcus mutans plasmidic proteins. Bio-Algorithms and Med-Systems, 13, 51-61.
  • Carvalho, D., Paulino, M., Polticelli, F., Arredondo, F., Williams, RJ., Abin-Carriquiry, JA. (2017) Structural evidence of quercetin multi-target bioactivity: A reverse virtual screening strategy. Eur J Pharm Sci. 106, 393-403.
  • Cruciani, M., Etna, MP., Camilli, R., Giacomini, E., Percario, ZA., Severa, M., Sandini, S., Rizzo, F., Brandi, V., Balsamo, G., Polticelli, F., Affabris, E., Pantosti, A., Bagnoli, F., Coccia, EM. (2017) Staphylococcus aureus Esx Factors Control Human Dendritic Cell Functions Conditioning Th1/Th17 Response. 7, 330.
  • De Simone, G., Ascenzi, P., di Masi, A., Polticelli, F. (2017) Nitrophorins and nitrobindins: structure and function. Biomol Concepts. 8, 105-118.
  • Fiocchetti, M., Cipolletti, M., Brandi, V., Polticelli, F., Ascenzi, P. (2017) Neuroglobin and friends. J Mol Recognit. 30, e2654
  • Leboffe, L., di Masi, A., Trezza, V., Polticelli, F., Ascenzi, P. (2017) Human serum albumin: A modulator of cannabinoid drugs. IUBMB Life. 69, 834-840.
  • Leonetti, A., Cervoni, L., Polticelli, F., Kanamori, Y., Yurtsever, ZN., Agostinelli, E., Mariottini, P., Stano, P., Cervelli, M. (2017) Spectroscopic and calorimetric characterization of spermine oxidase and its association forms. Biochem J. 474, 4253-4268
  • Polticelli, F., Leboffe, L., Tortosa, V., Trezza, V., Fanali, G., Fasano, M., Ascenzi, P. (2017) Cantharidin inhibits competitively heme-Fe(III) binding to the FA1 site of human serum albumin. J Mol Recognit. 30, e2641
  • Sinibaldi, F., Milazzo, L., Howes, B.D., Piro, M.C., Fiorucci, L., Polticelli, F., Ascenzi, P., Coletta, M., Smulevich, G., Santucci, R. (2017) The key role played by charge in the interaction of cytochrome c with cardiolipin. J. Biol. Inorg. Chem. 22,19-29.
  • Tortosa, V., Bonaccorsi, Di Patti M.C., Brandi, V., Musci, G., Polticelli, F. (2017) An improved structural model of the human iron exporter ferroportin. Insight into the role of pathogenic mutations in hereditary hemochromatosis type 4. Bio-Algorithms and Med-Systems, 13, 215-222.
  • Tundo, GR., Sbardella, D., Ciaccio, C., Grasso, G., Gioia, M., Coletta, A., Polticelli, F., Di Pierro, D., Milardi, D., Van Endert, P., Marini, S., Coletta, M. (2017) Multiple functions of insulin-degrading enzyme: a metabolic crosslight? Crit Rev Biochem Mol Biol. 52, 554-582.
  • Wieczorek, R., Adamala, K., Gasperi, T., Polticelli, F., Stano, P. (2017) Small and Random Peptides: An Unexplored Reservoir of Potentially Functional Primitive Organocatalysts. The Case of Seryl-Histidine. Life (Basel) 7, E19.
  • Zobnina, V., Lambreva, M.D., Rea, G., Campi, G., Antonacci, A., Scognamiglio, V., Giardi, M.T., Polticelli, F. (2017) The plastoquinol-plastoquinone exchange mechanism in photosystem II: insight from molecular dynamics simulations. Photosynth. Res. 131, 15-30.


  • Centola, F., Polticelli, F. (2016) Molecular models of human visual pigments: Insight into the atomic bases of spectral tuning. Bio-Algorithms and Med-Systems 12, 141-146.
  • Cervelli, M., Leonetti, A., Cervoni, L., Ohkubo, S., Xhani, M., Stano, P., Federico, R., Polticelli, F., Mariottini, P., Agostinelli, E. (2016) Stability of spermine oxidase to thermal and chemical denaturation: comparison with bovine serum amine oxidase. Amino Acids 48, 2283-2291.
  • Di Muzio, E., Polticelli, F., Di Masi, A., Fanali, G., Fasano, M., Ascenzi, P. (2016) All-trans-retinoic acid and retinol binding to the FA1 site of human serum albumin competitively inhibits heme-Fe(III) association. Arch. Biochem. Biophys. 590, 56-63.
  • De Simone, G., Ascenzi, P., Polticelli, F. (2016) Nitrobindin: An Ubiquitous Family of All β-Barrel Heme-proteins. IUBMB Life 68, 423-428.
  • Pennisi, R., Salvi, D., Brandi, V., Angelini, R., Ascenzi, P., Polticelli, F. (2016) Molecular Evolution of Alternative Oxidase Proteins: A Phylogenetic and Structure Modeling Approach. J. Mol. Evol. 82, 207-218.
  • Pesiri, V., Di Muzio, E., Polticelli, F., Acconcia, F. (2016) Selective binding of estrogen receptor α to ubiquitin chains. IUBMB Life 68, 569-577.
  • Rusconi, F., Ceriotti, P., Miragoli, M., Carullo, P., Salvarani, N., Rocchetti, M., Di Pasquale, E., Rossi, S., Tessari, M., Caprari, S., Cazade, M., Kunderfranco, P., Chemin, J., Bang, M.L., Polticelli, F., Zaza, A., Faggian, G., Condorelli, G., Catalucci, D. (2016) Peptidomimetic Targeting of Cavβ2 Overcomes Dysregulation of the L-Type Calcium Channel Density and Recovers Cardiac Function. Circulation 134, 534-546.
  • Tortosa, V., Di Patti, M.C.B., Musci, G., Polticelli, F. (2016) The human iron exporter ferroportin. Insight into the transport mechanism by molecular modeling. Bio-Algorithms and Med-Systems 12, 1-7.
  • Traversi, G., Fiore, M., Leone, S., Basso, E., Di Muzio, E., Polticelli, F., Degrassi, F., Cozzi, R. (2016) Resveratrol and its methoxy-derivatives as modulators of DNA damage induced by ionising radiation. Mutagenesis 31, 433-441.
  • Tundo, G.R., Di Muzio, E., Ciaccio, C., Sbardella, D., Di Pierro, D., Polticelli, F., Coletta, M., Marini, S.(2016) Multiple allosteric sites are involved in the modulation of insulin-degrading-enzyme activity by somatostatin. FEBS J. 283, 3755-3770.


  • Ascenzi, P., Coletta, M., Wilson, M.T., Fiorucci, L., Marino, M., Polticelli, F., Sinibaldi, F., Santucci, R. (2015) Cardiolipin-cytochrome c complex: Switching cytochrome c from an electron-transfer shuttle to a myoglobin- and a peroxidase-like heme-protein. IUBMB Life 67, 98-109.
  • Bonaccorsi di Patti, M.C., Polticelli, F., Tortosa, V., Furbetta, P.A., Musci, G.(2015) A bacterial homologue of the human iron exporter ferroportin. FEBS Lett. 589, 3829-3835.
  • Cervelli, M., Polticelli, F., Angelucci, E., Di Muzio, E., Stano, P., Mariottini, P. (2015) Pacific oyster polyamine oxidase: a protein missing link in invertebrate evolution. Amino Acids 47, 949-961.
  • Ciaccio, C., Ocaña-Calahorro, F., Droghetti, E., Tundo, G.R., Sanz-Luque, E., Polticelli, F., Visca, P., Smulevich, G., Ascenzi, P., Coletta, M. (2015) Functional and Spectroscopic Characterization of Chlamydomonas reinhardtii Truncated Hemoglobins. PLoS One 10, e0125005.
  • Leboffe, L., Angelini, R., Menegatti, E., Polticelli, F., Ascenzi, P. (2015) Different disulfide bridge connectivity drives alternative folds in highly homologous Brassicaceae trypsin inhibitors. IUBMB Life. 67, 966-970.
  • Polticelli, F., Zobnina, V., Ciaccio, C., de Sanctis, G., Ascenzi, P., Coletta, M. (2015) Enhanced heme accessibility in horse heart mini-myoglobin: Insights from molecular modelling and reactivity studies. Arch. Biochem. Biophys. 585, 1-9.
  • Viet Hung, L., Caprari, S., Bizai, M., Toti, D., Polticelli, F. (2015) LIBRA: LIgand Binding site Recognition Application. Bioinformatics 31, 4020-4022.


  • Ascenzi, P., Marino, M., Polticelli, F., Santucci, R., Coletta, M. (2014) Cardiolipin modulates allosterically the nitrite reductase activity of horse heart cytochrome c. J. Biol. Inorg. Chem. 19, 1195-1201.
  • Bonaccorsi di Patti, M.C., Polticelli, F., Cece, G., Cutone, A., Felici, F., Persichini, T., Musci, G. (2014) A structural model of human ferroportin and of its iron binding site. FEBS J. 281, 2851-2860.
  • Caprari, S., Toti, D., Viet Hung, L., Di Stefano, M., Polticelli, F. (2014) ASSIST: a fast versatile local structural comparison tool. Bioinformatics 30, 1022-1024.
  • Cervelli, M., Angelucci, E., Stano, P., Leboffe, L., Federico, R., Antonini, G., Mariottini, P., Polticelli, F. (2014) The Glu216/Ser218 pocket is a major determinant of spermine oxidase substrate specificity. Biochem. J. 461, 453-459.
  • Di Muzio, E., Polticelli, F., Trezza, V., Fanali, G., Fasano, M., Ascenzi, P. (2014) Imatinib binding to human serum albumin modulates heme association and reactivity. Arch. Biochem. Biophys. 560, 100-112.
  • Lambreva, M.D., Russo, D., Polticelli, F., Scognamiglio, V., Antonacci, A., Zobnina, V., Campi, G., Rea, G. (2014) Structure/Function/Dynamics of Photosystem II Plastoquinone Binding Sites. Curr. Protein. Pept. Sci. 15, 285-295.
  • Musci, G., Polticelli, F., Bonaccorsi di Patti, M.C. (2014) Ceruloplasmin-ferroportin system of iron traffic in vertebrates. World J. Biol. Chem. 5, 204-215.
  • Santucci, R., Sinibaldi, F., Polticelli, F., Fiorucci, L. (2014) Role of Cardiolipin in Mitochondrial Diseases and Apoptosis. Curr. Med. Chem. 21, 2702-2714.
  • Scribano, D., Petrucca, A., Pompili, M., Ambrosi, C., Bruni, E., Zabaglia, C., Prosseda, G., Nencioni, L., Casalino, M., Polticelli, F., Nicoletti, M. (2014) Polar Localization of PhoN2, a Periplasmic Virulence-Associated Factor of Shigella flexneri, Is Required for Proper IcsA Exposition at the Old Bacterial Pole. PLoS ONE 9, e90230.


  • Ascenzi, P., Marino, M., Polticelli, F., Coletta, M., Gioia, M., Marini, S., Pesce, A., Nardini, M., Bolognesi, M., Reeder, B.J., Wilson, MT. (2013) Non-covalent and covalent modifications modulate the reactivity of monomeric mammalian globins. Biochim. Biophys. Acta 1834, 1750-1756.
  • Ascenzi, P., Leboffe, L., Polticelli, F. (2013) Reactivity of the human hemoglobin "dark side". IUBMB Life, 65, 121-126.
  • Cervelli, M., Polticelli, F., Fiorucci, L., Angelucci, E., Federico, R., Mariottini, P. (2013) Inhibition of acetylpolyamine and spermine oxidases by the polyamine analogue chlorhexidine. J. Enz. Inhib. & Med. Chem. 28, 463-467.
  • Cervelli, M., Salvi, D., Polticelli, F., Mariottini, P. (2013) Structure-function relationships in the evolutionary framework of spermine oxidase. J. Mol. Evol. 76, 365-370.
  • Scognamiglio, V., Stano, P., Polticelli, F., Antonacci, A., Dimova Lambreva, M., Pochetti, G., Giardi, M.T., Rea, G. (2013) Design and biophysical characterization of atrazine-sensing peptides mimicking the Chlamydomonas reinhardtii plastoquinone binding niche. Phys. Chem. Chem. Phys. 15, 13108-13115.
  • Sinibaldi, F., Howes, B.D., Droghetti, E., Polticelli, F., Piro, M.C., Di Pierro, D., Fiorucci, L., Coletta, M., Smulevich, G., Santucci, R. (2013) Role of lysines in cytochrome c - cardiolipin interaction. Biochemistry 52, 4578-4588.


  • Ascenzi, P., Leboffe, L., Polticelli, F. (2012) Cyanide binding to human plasma heme-hemopexin: a comparative study. Biochem Biophys Res Commun., 428, 239-244.
  • Barba, M., Sobolev, A.P., Zobnina, V., Bonaccorsi di Patti, M.C., Cervoni, L., Spiezia, M.C., Schininà, M.E., Pietraforte, D., Mannina, L., Musci, G., Polticelli, F. (2012) Cupricyclins, Novel Redox-Active Metallopeptides Based on Conotoxins Scaffold. PLoS One, 7, e30739.
  • Cervelli, M., Amendola, R., Polticelli, F., Mariottini, P. (2012) Spermine oxidase: ten years after. Amino Acids. 42, 441-450.
  • De Lucrezia, D., Slanzi, D., Poli, I., Polticelli, F., Minervini, G. (2012) Do natural proteins differ from random sequences polypeptides? Natural vs. Random proteins classification using an evolutionary Neural Network. PLoS ONE, 7, e36634.
  • Leone, S., Basso, E., Polticelli, F., Cozzi, R. (2012) Resveratrol acts as a Topoisomerase II poison in human glioma cells. Int. J. Cancer. 131, E173-178.
  • Patriarca, A., Polticelli, F., Piro, M.C., Sinibaldi, F., Mei, G., Bari, M., Santucci, R., Fiorucci, L. (2012) Conversion of cytochrome c into a peroxidase: inhibitory mechanisms and implication for neurodegenerative diseases. Arch. Biochem. Biophys., 522, 62-69.
  • Polticelli, F., Caprari, S., Gianni, S., Ascenzi, P. (2012) GA/GB fold switching may modulate fatty acid transfer from human serum albumin to bacteria. IUBMB Life, 64, 885-888.
  • Polticelli, F., Salvi, D., Mariottini, P., Amendola, R., Cervelli, M. (2012) Molecular evolution of the polyamine oxidase gene family in Metazoa. BMC Evolutionary Biology, 12, 90.
  • Spiezia, M.C., Chiarabelli, C., Polticelli, F. (2012) Recombinant expression and insecticidal properties of a Conus ventricosus conotoxin-GST fusion protein. Toxicon, 60, 744-751.
  • Toti, D., Atzeni, P., Polticelli, F. (2012) Automatic protein abbreviations discovery and resolution from full-text scientific papers: the PRAISED framework. Bio-Algorithms and Med-Systems, 8, 13-52.


  • Ascenzi, P., Polticelli, F., Marino, M., Santucci, R., Coletta, M. (2011) Cardiolipin drives cytochrome c proapoptotic and antiapoptotic actions. IUBMB Life 63,160-165.
  • Evangelista, G., Minervini, G., Polticelli, F., Malawski, M., Szepieniec, T., Flis, L., Prymula, K., Kochanczyk, M., Matczynska, E., Wisniowski, Z., Salapa, K., Banach, M., Roterman, I. (2011) Ab Initio protein structure prediction - The hydrophobicity distribution analysis. Bio-Algorithms and Med-Systems, 7, 5-12.
  • Fiorillo, A., Federico, R., Polticelli, F., Boffi, A., Mazzei, F., Di Fusco, M., Ilari, A., Tavladoraki, P. (2011) The structure of maize polyamine oxidase K300M mutant in complex with the natural substrates provides a snapshot of the catalytic mechanism of polyamine oxidation. FEBS J., 278, 809-821.
  • Mangino, G., Percario, Z.A., Fiorucci, G., Vaccari, G., Acconcia, F., Chiarabelli, C., Leone, S., Noto, A., Horenkamp, F.A., Manrique, S., Romeo, G., Polticelli, F., Geyer, M., Affabris, E. (2011) HIV-1 Nef Induces Proinflammatory State in Macrophages through Its Acidic Cluster Domain: Involvement of TNF Alpha Receptor Associated Factor 2. PLoS One 6, e22982.
  • Marino, M., di Masi, A., Trezza, V., Pallottini, V., Polticelli, F., Ascenzi, P. (2011) Xenosensors car and pxr at work: impact on statin metabolism. Curr. Drug Metab., 12, 300-311.
  • Rea, G., Lambreva, M., Polticelli, F., Bertalan, I., Antonacci, A., Pastorelli, S., Damasso, M., Johanningmeier, U., Giardi, M.T. (2011a) Directed Evolution and In Silico Analysis of Reaction Centre Proteins Reveal Molecular Signatures of Photosynthesis Adaptation to Radiation Pressure. PLoS One, 6, e16216.
  • Rea, G., Polticelli, F., Antonacci, A., Lambreva, M., Pastorelli, S., Scognamiglio, V., Zobnina, V., Giardi, M.T. (2011b) Computational biology, protein engineering, and biosensor technology: a close cooperation for herbicides monitoring. In "Herbicides, Theory and Applications", INTECH Publishing, ISBN ISBN 978-953-307-975-2.
  • Sinibaldi, F., Droghetti, E., Polticelli, F., Piro, M.C., Di Pierro, D., Ferri, T., Smulevich, G., Santucci, R. (2011) The effects of ATP and sodium chloride on the cytochrome c-cardiolipin interaction: The contrasting behaviour of the horse heart and yeast proteins. J. Inorg. Biochem., 105, 1365-1372.
  • Tavladoraki, P., Cervelli, M., Antonangeli, F., Minervini, G., Stano, P., Federico, R., Mariottini, P., Polticelli, F. (2011) Probing mammalian spermine oxidase enzyme-substrate complex through molecular modeling, site-directed mutagenesis and biochemical characterization. Amino Acids, 40, 1115-1126.