XRD2 Publications

2025

1. A physicochemical rationale for the varied catalytic efficiency in RNase J paralogues
   Singh Ankur Kumar, Chinnasamy Kalaiarasi, Pahelkar Nikhil Ramachandra, Gopal Balasubramanian
   Journal of Biological Chemistry, Vol. 301 - 2, p. 108152 (2025)
   doi: 10.1016/j.jbc.2024.108152 (Journal Article)
2. Amino Acid-Mediated Enantioselective Synthesis of a Bicyclic Ketocarbaldehyde: Theoretical and Experimental Insights into a Key Intermediate for Some Polycyclic Diterpene Synthesis
   Leonelli Francesca, Vetica Fabrizio, Bodo Enrico, Russo Stefano, Michelini Lorenzo, Sturabotti Elisa, Mazzoccanti Giulia, Ciogli Alessia, Demitri Nicola, Lamba Doriano, Masi Annalisa, Migneco Luisa Maria, Bettolo Rinaldo Marini
   European Journal of Organic Chemistry, Vol. 28 - 9, p. e202401291 (2025)
   doi: 10.1002/ejoc.202401291 (Journal Article)
3. Chiral Switch of Gadopiclenol: New Standards in MRI Probes
   Napolitano Roberta, Guidolin Nicol, Boccalon Mariangela, Fringuello Mingo Alberto, Colombo Serra Sonia, Buonsanti Federica, Fretta Roberta, Demitri Nicola, Bényei Attila, Botta Mauro, Giovenzana Giovanni Battista, Tedoldi Fabio, Baranyai Zsolt
   Advanced Science, Vol. 12 - 14, p. 2415321 (2025)
   doi: 10.1002/advs.202415321 (Journal Article)
4. Conclusive Insight into the Coordination Complexes of a Flexible Bis(β-diketonato) Ligand and Their Phase-Dependent Structure: A Multi-Technique Approach
   Imperato Manuel, Nicolini Alessio, Mironova Olga, Benassi Enrico, Demitri Nicola, Gigli Lara, Mucci Adele, Cornia Andrea
   Chemistry – A European Journal, Vol. 31 - 32, p. e202500697 (2025)
   doi: 10.1002/chem.202500697 (Journal Article)
5. Cys44 of SARS-CoV-2 3CLpro affects its catalytic activity
   Iacobucci Ilaria, Cipollone Irene, Cozzolino Flora, Iaconis Daniela, Talarico Carmine, Coppola Gabriele, Morasso Stefano, Costanzi Elisa, Malune Paolo, Storici Paola, Tramontano Enzo, Esposito Francesca, Monti Maria
   International Journal of Biological Macromolecules, Vol. 295, p. 139590 (2025)
   doi: 10.1016/j.ijbiomac.2025.139590 (Journal Article)
6. Cytotoxicity and Binding to DNA, Lysozyme, Ribonuclease A, and Human Serum Albumin of the Diiodido Analog of Picoplatin
   Ferraro Giarita, Pracharova Jitka, Gotte Giovanni, Massai Lara, Berecka Michal, Starha Pavel, Messori Luigi, Merlino Antonello
   Inorg. Chem., Vol. 64 - 18, pp. 8895-8905 (2025)
   doi: 10.1021/acs.inorgchem.4c05424 (Journal Article)
7. Discovery of First-in-Class Carbonic Anhydrase/Histone Deacetylase Dual Inhibitors with Antiproliferative Activity in Cancer Cells
   Bozdag Murat, Mroweh Nabil, Raucci Alessia, Angeli Andrea, Peppicelli Silvia, Biagioni Alessio, Calorini Lido, Trisciuoglio Daniela, Ragno Rino, Astolfi Roberta, Giuliani Lidia, Zwergel Clemens, Valente Sergio, Andreucci Elena, Carta Fabrizio, Mai Antonello, Supuran Claudiu T.
   J. Med. Chem., Vol. 68 - 21, pp. 22874-22895 (2025)
   doi: 10.1021/acs.jmedchem.5c01788 (Journal Article)
8. Full-length inhibitor protein is the most effective to perturb human dUTPase activity
   Kőhegyi Bianka, Tóth Zoé S., Gál Enikő, Laczkovich Máté, Benedek András, Vértessy Beáta G., Nyíri Kinga
   Scientific Reports, Vol. 15 - 1, p. 4836 (2025)
   doi: 10.1038/s41598-025-86131-7 (Journal Article)
9. Halogen Bond-Tuning of Responsive Supramolecular Amino Acid Hydrogels
   Veronese Eleonora, Pizzi Andrea, Demitri Nicola, Bergamaschi Greta, Terraneo Giancarlo, Metrangolo Pierangelo, Dichiarante Valentina
   Chemistry – A European Journal, Vol. 31 - 54, p. e01476 (2025)
   doi: 10.1002/chem.202501476 (Journal Article)
10. Higher-order multicomponent crystals as a strategy to decrease the IC50 parameter: the case of praziquantel, niclosamide and acetic acid
    D’Abbrunzo Ilenia, Gigli Lara, Demitri Nicola, Sabena Chiara, Nervi Carlo, Chierotti Michele R., Bertoni Serena, Škorić Irena, Häberli Cécile, Keiser Jennifer, Hasa Dritan, Perissutti Beatrice
    Journal of Drug Delivery Science and Technology, Vol. 109, p. 106974 (2025)
    doi: 10.1016/j.jddst.2025.106974 (Journal Article)
11. Influence of the charge of 1,3,5-triaza-7-phosphaadamantane-based ligands on the anticancer activity of organopalladium complexes
    Lorenzon Tommaso, Vescovo Maria, Maiullari Michele, Tonon Giovanni, Conceição Nuno Reis, Carabineiro Sónia A. C., Mahmoud Abdallah G., Dietl Martin C., Demitri Nicola, Orian Laura, Nogara Pablo A., Caligiuri Isabella, Rizzolio Flavio, Hashmi A. Stephen K., Visentin Fabiano, Scattolin Thomas
    RSC Adv., Vol. 15 - 18, pp. 14058-14071 (2025)
    doi: 10.1039/D5RA02119G (Journal Article)
12. Interference of Sulphonate Buffering Agents with E. coli Hypoxanthine-Guanine Phosphoribosyltransferase Active Site Functioning: A Crystallographic and Enzymological Study
    Zayats Evgeniy A., Abramchik Yulia A., Kostromina Maria A., Timofeev Vladimir I., Shevtsov Mikhail B., Mishin Alexey V., Fateev Ilya V., Karanov Andrey A., Sharafutdinova Alexandra R., Arnautova Aleksandra O., Konstantinova Irina D., Borshchevskiy Valentin I., Esipov Roman S.
    Crystals, Vol. 15 - 10, 874 (2025)
    doi: 10.3390/cryst15100874 (Journal Article)
13. Intramolecular sensitization and structure of a Tb3+/2-hydroxyquinoline conjugate in the paraoxonase 1 active site
    Smerkolj J., Bahun M., Poklar Ulrih N., Bavec A., Pavšič M., Goličnik M.
    Dalton Transactions, Vol. 54 - 33, pp. 12471-12481 (2025)
    doi: 10.1039/d5dt01484k (Journal Article)
14. Kinetic and structural studies of gamma-carbonic anhydrase from the oral pathogen Porphyromonas gingivalis
    Ferraroni Marta, Angeli Andrea, Luca Viviana De, Capasso Clemente, Supuran Claudiu T.
    Journal of Structural Biology, Vol. 217 - 1, p. 108154 (2025)
    doi: 10.1016/j.jsb.2024.108154 (Journal Article)
15. Macromolecular crystallography at Elettra: current and future perspectives
    Hegde Raghurama P., Demitri Nicola, Heroux Annie, Olivo Alessandro, Bais Giorgio, Cianci Michele, Storici Paola, Dumitrescu Dan-George, Varshney Nishant Kumar, Gopal Balasubramanian, Sarma D. D., Vaccari Lisa, Onesti Silvia, Polentarutti Maurizio
    Journal of Synchrotron Radiation, Vol. 32 - Pt 3, pp. 757-765 (2025)
    doi: 10.1107/S1600577525001055 (Journal Article)
16. Mechanism of deamination by mycobacterial deaminase selectively targeting mutagenic bases
    Porathoor Sini, Choudhury Asha Rani, Chakrabarti Rajarshi, Anand Ruchi
    Nucleic Acids Research, Vol. 53 - 6, p. gkaf171 (2025)
    doi: 10.1093/nar/gkaf171 (Journal Article)
17. Molecular Basis of Pseudomonas syringae pv actinidiae Levansucrase Inhibition by a Multivalent Iminosugar
    Cicchi Costanza, Pazzagli Luigia, Paoli Paolo, Campigli Sara, Marchi Guido, Cardona Francesca, Clemente Francesca, Pavone Sara, Ferraroni Marta, Canovai Alberto, Matassini Camilla, Luti Simone
    J. Agric. Food Chem., Vol. 73 - 25, pp. 15981-15992 (2025)
    doi: 10.1021/acs.jafc.5c01947 (Journal Article)
18. NAPE-PLD is target of thiazide diuretics
    Chiarugi Sara, Margheriti Francesco, De Lorenzi Valentina, Martino Elisa, Margheritis Eleonora Germana, Moscardini Aldo, Marotta Roberto, Chaves-Sanjuan Antonio, Del Seppia Cristina, Federighi Giuseppe, Lapi Dominga, Bandiera Tiziano, Rapposelli Simona, Scuri Rossana, Bolognesi Martino, Garau Gianpiero
    Cell Chemical Biology, Vol. 32 - 3, pp. 449-462.e5 (2025)
    doi: 10.1016/j.chembiol.2025.01.008 (Journal Article)
19. Polynuclear Complexes of Nd and Dy with N2O3 Donor Ligands: Solution Speciation and Selective Precipitation Studies
    Falco Alex, Panizzi Alessia, Melegari Matteo, Fornari Fabio, Maffini Monica, Tegoni Matteo, Serpe Angela, Demitri Nicola, Marchiò Luciano
    Inorg. Chem., Vol. 64 - 44, pp. 21932-21947 (2025)
    doi: 10.1021/acs.inorgchem.5c03477 (Journal Article)
20. Rational Optimization of D3R/GSK-3β Dual Target-Directed Ligands as Potential Treatment for Bipolar Disorder: Design, Synthesis, X-ray Crystallography, Molecular Dynamics Simulations, In Vitro ADME, and In Vivo Pharmacokinetic Studies
    Di Martino R.M.C., Russo D., Penna I., Demuro S., Dalle Vedove A., Spagnuolo R., Ottonello G., Bertozzi S.M., Summa M., Desantis J., Valeri A., Pruccoli L., Tripathi S.K., Tarozzi A., Storici P., Girotto S., Bertorelli R., Armirotti A., Cruciani G., Bandiera T., Cavalli A., Bottegoni G.
    European Journal of Medicinal Chemistry, Vol. 297, p. 117899 (2025)
    doi: 10.1016/j.ejmech.2025.117899 (Journal Article)
21. Self-assembly of supramolecular double helix from a tetrapeptide and direct visualization by Scanning Tunneling Microscopy
    Rancan Marzio, Bisello Annalisa, Carlotto Silvia, Basagni Andrea, Schiesari Renato, Mondal Pradip Kumar, Formaggio Fernando, Santi Saverio
    Chemistry – A European Journal, Vol. 31 - 9, p. e202404080 (2025)
    doi: 10.1002/chem.202404080 (Journal Article)
22. SidF, a dual substrate N5-acetyl-N5-hydroxy-L-ornithine transacetylase involved in Aspergillus fumigatus siderophore biosynthesis
    Poonsiri Thanalai, Stransky Jan, Demitri Nicola, Haas Hubertus, Cianci Michele, Benini Stefano
    Journal of Structural Biology: X, Vol. 11, p. 100119 (2025)
    doi: 10.1016/j.yjsbx.2024.100119 (Journal Article)
23. Speciation and structural transformation of a VV–malate complex in the absence and in the presence of a protein: from a dinuclear species to decavanadate
    Paolillo Maddalena, Ferraro Giarita, Gumerova Nadiia I., Pisanu Federico, Garribba Eugenio, Rompel Annette, Merlino Antonello
    Inorg. Chem. Front., Vol. 12 - 21, pp. 6503-6518 (2025)
    doi: 10.1039/D5QI01384D (Journal Article)
24. Spherical mixed-valence pentadecavanadate binding to human H-chain ferritin
    Lucignano Rosanna, Tito Gabriella, Ferraro Giarita, Picone Delia, Pisanu Federico, Garribba Eugenio, Merlino Antonello
    Inorg. Chem. Front., Vol. 12 - 21, pp. 6870-6875 (2025)
    doi: 10.1039/D5QI01694K (Journal Article)
25. Structural Characterization of B-DNA d(CGTGAATTCACG)2 in Complex with the Specific Minor Groove Binding Fluorescent Marker Hoechst 33342
    Sbirkova-Dimitrova H., Rusew R., Gerginov H., Heroux A., Shivachev B.L.
    Crystals, Vol. 15 - 1, 20 (2025)
    doi: 10.3390/cryst15010020 (Journal Article)
26. Structural Studies of the Dopamine D4 Receptor Antagonist Sonepiprazole as an Inhibitor of Human Carbonic Anhydrases
    Angeli Andrea, Ferraroni Marta, Capasso Clemente, Supuran Claudiu T.
    ACS Med. Chem. Lett., Vol. 16 - 3, pp. 483-486 (2025)
    doi: 10.1021/acsmedchemlett.5c00034 (Journal Article)
27. Structural and functional insights into the nuclear role of Parkinson’s disease-associated α-synuclein as a histone chaperone
    Jos Sneha, Kambaru Archanalakshmi, Prasad Thazhe Kootteri, Parthasarathi Shylaja, Kamariah Neelagandan, Nath Sangeeta, Padmanabhan Balasundaram, Padavattan Sivaraman
    Communications Biology, Vol. 8 - 1, 712 (2025)
    doi: 10.1038/s42003-025-08138-0 (Journal Article)
28. Structural basis of Ebp pilus shaft formation and anchoring in vancomycin-resistant Enterococci
    Sharma Vinay, Krishnan Vengadesan
    The FEBS Journal, Vol. 292 - 21, pp. 5723-5749 (2025)
    doi: 10.1111/febs.70173 (Journal Article)
29. Studio dell'inserzione di SnCl₂ in complessi allilici di palladio contenenti leganti carbenici N-eterociclici funzionalizzati nel backbone. Uno studio comparativo della loro attività antiproliferativa su cellule di carcinoma ovarico.
    Perin Nicolò
    (2025)
    url: https://thesis.unipd.it/handle/20.500.12608/95877 (Thesis)
30. Targeting Apicomplexan Parasites: Structural and Functional Characterization of Cryptosporidium Thioredoxin Reductase as a Novel Drug Target
    Gabriele Federica, Bogard Jala A., Palerma Marta, Ardini Matteo, Byrne Margaret E., Chen Xian-Ming, Petukhov Pavel A., Ippoliti Rodolfo, Angelucci Francesco, Williams David L.
    Biochemistry, Vol. 64 - 10, pp. 2212-2225 (2025)
    doi: 10.1021/acs.biochem.5c00059 (Journal Article)
31. The CRISPR-Cas9 knockout DDC SH-SY5Y in vitro model for AADC deficiency provides insight into the pathogenicity of R347Q and L353P variants: a cross-sectional structural and functional analysis
    Carmona-Carmona Cristian Andres, Bisello Giovanni, Franchini Rossella, Lunardi Gianluigi, Galavotti Roberta, Perduca Massimiliano, Ribeiro Rui P., Belviso Benny Danilo, Giorgetti Alejandro, Caliandro Rocco, Lievens Patricia M.-J., Bertoldi Mariarita
    The FEBS Journal, Vol. 292 - 18, pp. 4833-4853 (2025)
    doi: 10.1111/febs.70120 (Journal Article)
32. Thermal stability and phase evolution of topological nodal-line semimetal PtSn₄ using synchrotron X-ray powder diffraction
    N Satheasuweatha M., Gigli Lara, Demitri Nicola, Lue C.S., Kuo C.N., Arumugam Sonachalam, Joseph Boby
    Scripta Materialia, Vol. 261, p. 116627 (2025)
    doi: 10.1016/j.scriptamat.2025.116627 (Journal Article)
33. Unravelling the plasticity of substrate recognition by Staphylococcus aureus lysyl-tRNA synthetase and its implications for misacylation
    Jani Jaykumar, Mochi Jigneshkumar, Shah Smit, Das Apurba, Patel Dhaval, Pananghat Gayathri, Pappachan Anju
    The FEBS Journal, Vol. 292 - 21, pp. 5835-5854 (2025)
    doi: 10.1111/febs.70185 (Journal Article)
34. Unveiling the Carbonic Anhydrase Inhibitory Profile of Aprocitentan: Kinetic and Structural Characterization
    Angeli Andrea, Ferraroni Marta, Supuran Claudiu T.
    ACS Med. Chem. Lett., Vol. 16 - 8, pp. 1682-1686 (2025)
    doi: 10.1021/acsmedchemlett.5c00421 (Journal Article)
35. X-ray crystallographic and kinetic studies of biguanide containing aryl sulfonamides as carbonic anhydrase inhibitors
    Baroni Chiara, Bozdag Murat, Renzi Gioele, De Luca Viviana, Capasso Clemente, Bazzicalupi Carla, Selleri Silvia, Ferraroni Marta, Carta Fabrizio, Supuran Claudiu T.
    RSC Med. Chem., Vol. 16 - 4, pp. 1633-1640 (2025)
    doi: 10.1039/D4MD01018C (Journal Article)