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Dipartimento di Scienza e Tecnologia del Farmaco

Dipartimento di Scienza e Tecnologia del Farmaco

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3D (Drug Design and Discovery) group

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Settore ERC

PE5_18 - Medicinal chemistry

Attività


3D è un gruppo di ricerca che si occupa di tutte le fasi iniziali del drug design: computer-aided design, sintesi e caratterizzazione chimico-fisica (determinazione delle proprietà ADME in vitro).

I nostri interessi si concentrano principalmente su:

  • Modulatori delle pompe di efflusso nelle cellule tumorali responsabili della resistenza ai farmaci e della risposta immunitaria ai tumori;
  • Inibitori delle chinasi coinvolti nella risposta immunitaria ai tumori;
  • Inibitori dei processi responsabili della resistenza antimicrobica nei batteri Gram positivi e negativi;
  • Molecole utilizzabili nella terapia fotodinamica antitumorale e/o antibatterica;
  • Prodotti per la terapia a bersaglio tumorale.
  • Farmaci multi-target donatori di NO, H2S, CO.


I nostri laboratori di ricerca permettano eseguire tutte le fasi iniziali del sviluppo del farmaco come:

  • progettazione
  • sintesi
  • caratterizzazione analitica, fisico-chimica e strutturale
  • ccreening in silico e in vitro


  • Laboratori di sintesi organica completamente attrezzati
  • Ampia gamma di strumentazione analitica, inclusi HPLC (analitici, semi-preparativi e preparativi)
  • Accesso interno alle principali tecniche spettroscopiche per la caratterizzazione strutturale e la valutazione delle purezze (NMR, MS/LC-MS, FT-IR, UV)
  • Strumentazione per saggi biochimici e farmacologici in vitro


  • Bronte, E.; Crosetti, M.; Lazzarato, L.; Fruttero, R.; Gasco, A.; Viola, A. Novel water soluble furoxan derivatives having antitumor activity (2013). Patent no. US2013/0035360.
  • Viola, A.; Bronte, E.; Crosetti, M.; Lazzarato, L.; Fruttero, R.; Gasco, A. Nitric oxide furoxan derivative compounds endowed with antitumoral activity (2012). Patent no. US2012/0021007.
  • Gasco, A.; Fruttero, R.; Lazzarato, L.; Rolando, B.; Chegaev, K.; Donnola, M.; Ongini, E.; Biondi, S. NO-donor aspirin derivatives (2010). Patent no. WO2010/118968.
  • Gasco, A.; Fruttero, R.; Lazzarato, L.; Donnola, M. Salicylic acid derivatives (2006). Patent no. US2008/0293781.


Farmaci Multi-target, Antiossidanti, Resistenza ai Farmaci (ADR e MDR), Sostanze Antitumorali, Pompe di Efflusso, Solfuro di Idrogeno, Monoossido di Carbonio, Ossido Nitrico.



3D group is a research group that deals with all the initial phases of drug design: computer-aided design, synthesis and chemical-physical characterization (determination of ADME properties in vitro).

Our research interests are principally focused on:

  • Modulators of efflux pumps in tumor cells responsible for drug resistance and immune response to tumors;
  • Kinase inhibitors involved in the immune response to tumors;
  • Inhibitors of processes responsible for antimicrobial resistance in Gram positive and negative bacteria;
  • Molecules usable in antitumor photodynamic therapy;
  • Products for tumor target therapy.
  • H2S-donor multi-target drugs

Our labs feature a comprehensive research pipeline, including:
  • design
  • synthesis
  • analytical, physicochemical and structural characterization
  • in silico and in vitro screening

  • Fully equipped organic synthesis labs
  • Wide array of analytical instrumentation including multiple HPLC chromatographs (analytical, semi-preparative and preparative)
  • In-house access to main spectroscopic techniques for structural characterization and purity assessment (NMR, MS/LC-MS, FT-IR, UV)
  • Instrumentation for in vitro biochemical and pharmacological assays

  • Bronte, E.; Crosetti, M.; Lazzarato, L.; Fruttero, R.; Gasco, A.; Viola, A. Novel water soluble furoxan derivatives having antitumor activity (2013). Patent no. US2013/0035360.
  • Viola, A.; Bronte, E.; Crosetti, M.; Lazzarato, L.; Fruttero, R.; Gasco, A. Nitric oxide furoxan derivative compounds endowed with antitumoral activity (2012). Patent no. US2012/0021007.
  • Gasco, A.; Fruttero, R.; Lazzarato, L.; Rolando, B.; Chegaev, K.; Donnola, M.; Ongini, E.; Biondi, S. NO-donor aspirin derivatives (2010). Patent no. WO2010/118968.
  • Gasco, A.; Fruttero, R.; Lazzarato, L.; Donnola, M. Salicylic acid derivatives (2006). Patent no. US2008/0293781.

  • Nitric Oxide, Multi-target drugs, Antioxidants, Drug Resistance (ADR and MDR), Antitumor Compounds, Efflux Pumps, Hydrogen Sulfide, Carbon Monooxide.

Prodotti della ricerca

Most significant recent publications (years 2018 - 2023)

  • Cryo-EM structures of staphylococcal IsdB bound to human hemoglobin reveal the process of heme extraction
    2022-01-01 De Bei, Omar; Marchetti, Marialaura; Ronda, Luca; Gianquinto, Eleonora; Lazzarato, Loretta; Chirgadze, Dimitri Y; Hardwick, Steven W; Cooper, Lee R; Spyrakis, Francesca; Luisi, Ben F; Campanini, Barbara; Bettati, Stefano https://iris.unito.it/handle/2318/1880322
  • N-[1,3-Dialkyl(aryl)-2-oxoimidazolidin-4-ylidene]-aryl(alkyl)sulphonamides as Novel Selective Human Cannabinoid Type 2 Receptor (hCB2R) Ligands; Insights into the Mechanism of Receptor Activation/Deactivation
    2022-01-01 Gianquinto, Eleonora; Sodano, Federica; Rolando, Barbara; Kostrzewa, Magdalena; Allarà, Marco; Mahmoud, Ali Mokhtar; Kumar, Poulami; Spyrakis, Francesca; Ligresti, Alessia; Chegaev, Konstantin https://iris.unito.it/handle/2318/1880431
  • Strigolactones as broad-spectrum antivirals against β-coronaviruses through targeting SARS-CoV-2 Mpro
    2022-01-01 Camilla Albano, Matteo Biolatti, Marco Blangetti, Greta Bajetto, Davide Arnodo, Melissa Baggeri, Matteo Bersani, Giulia D’Arrigo, Marco De Andrea, Francesca Gugliesi, Selina Pasquero, Ivan Visentin, Cristina Prandi, Francesca Spyrakis, Fabio Magurano, Valentina Dell’Oste https://iris.unito.it/handle/2318/1877059
  • Exploring Ligand Binding Domain Dynamics in the NRs Superfamily
    2022-01-01 D'Arrigo, Giulia; Autiero, Ida; Gianquinto, Eleonora; Siragusa, Lydia; Baroni, Massimo; Cruciani, Gabriele; Spyrakis, Francesca https://iris.unito.it/handle/2318/1880321
  • A generator of peroxynitrite activatable with red light
    2021-01-01 Parisi C.; Failla M.; Fraix A.; Menilli L.; Moret F.; Reddi E.; Rolando B.; Spyrakis F.; Lazzarato L.; Fruttero R.; Gasco A.; Sortino S. https://iris.unito.it/handle/2318/1794858
  • A Blueprint for High Affinity SARS-CoV-2 Mpro Inhibitors from Activity-Based Compound Library Screening Guided by Analysis of Protein Dynamics
    2021-01-01 Gossen J.; Albani S.; Hanke A.; Joseph B.P.; Bergh C.; Kuzikov M.; Costanzi E.; Manelfi C.; Storici P.; Gribbon P.; Beccari A.R.; Talarico C.; Spyrakis F.; Lindahl E.; Zaliani A.; Carloni P.; Wade R.C.; Musiani F.; Kokh D.B.; Rossetti G. https://iris.unito.it/handle/2318/1806794
  • Rational design of a user-friendly aptamer/peptide-based device for the detection of staphylococcus aureus
    2020-01-01 Ronda L.; Tonelli A.; Sogne E.; Autiero I.; Spyrakis F.; Pellegrino S.; Abbiati G.; Maffioli E.; Schulte C.; Piano R.; Cozzini P.; Mozzarelli A.; Bettati S.; Clerici F.; Milani P.; Lenardi C.; Tedeschi G.; Gelmi M.L. https://iris.unito.it/handle/2318/1765347
  • Virtual screening identifies broad-spectrum β-lactamase inhibitors with activity on clinically relevant serine- and metallo-carbapenemases
    2020-01-01 Spyrakis F.; Santucci M.; Maso L.; Cross S.; Gianquinto E.; Sannio F.; Verdirosa F.; De Luca F.; Docquier J.-D.; Cendron L.; Tondi D.; Venturelli A.; Cruciani G.; Costi M.P. https://iris.unito.it/handle/2318/1765330
  • DNA-targeted NO release photoregulated by green light
    2020-01-01 Cristina Parisi, Aurore Fraix, Stefano Guglielmo, Francesca Spyrakis, Barbara Rolando, https://iris.unito.it/handle/2318/1743323
  • Iron metabolism at the interface between host and pathogen: From nutritional immunity to antibacterial development
    2020-01-01 Marchetti M.; De Bei O.; Bettati S.; Campanini B.; Kovachka S.; Gianquinto E.; Spyrakis F.; Ronda L. https://iris.unito.it/handle/2318/1737500
  • A novel small-molecule inhibitor of the human papillomavirus E6-p53 interaction that reactivates p53 function and blocks cancer cells growth
    2020-01-01 Celegato, Marta; Messa, Lorenzo; Goracci, Laura; Mercorelli, Beatrice; Bertagnin, Chiara; Spyrakis, Francesca; Suarez, Irina; Cousido-Siah, Alexandra; Travé, Gilles; Banks, Lawrence; Cruciani, Gabriele; Palù, Giorgio; Loregian, Arianna https://iris.unito.it/handle/2318/1720798
  • Can we exploit β-lactamases intrinsic dynamics for designing more effective inhibitors?
    2020-01-01 Gianquinto E.; Tondi D.; D'arrigo G.; Lazzarato L.; Spyrakis F. https://iris.unito.it/handle/2318/1765333
  • NO release regulated by doxorubicin as the green light-harvesting antenna
    2020-01-01 Fraix A.; Parisi C.; Failla M.; Chegaev K.; Spyrakis F.; Lazzarato L.; Fruttero R.; Gasco A.; Sortino S. https://iris.unito.it/handle/2318/1743030
  • Paracetamol-Galactose Conjugate: A Novel Prodrug for an Old Analgesic Drug
    2019-01-01 Sodano F.; Lazzarato L.; Rolando B.; Spyrakis F.; De Caro C.; Magliocca S.; Marabello D.; Chegaev K.; Gazzano E.; Riganti C.; Calignano A.; Russo R.; Rimoli M.G. https://iris.unito.it/handle/2318/1718832
  • Fluorescent Nitric Oxide Photodonors Based on BODIPY and Rhodamine Antennae
    2019-01-01 Parisi C.; Failla M.; Fraix A.; Rolando B.; Gianquinto E.; Spyrakis F.; Gazzano E.; Riganti C.; Lazzarato L.; Fruttero R.; Gasco A.; Sortino S. https://iris.unito.it/handle/2318/1712387
  • Tuning the Hydrophobicity of a Mitochondria-Targeted NO Photodonor
    2018-01-01 Sodano, Federica; Rolando, Barbara; Spyrakis, Francesca; Failla, Mariacristina; Lazzarato, Loretta*; Gazzano, Elena; Riganti, Chiara; Fruttero, Roberta; Gasco, Alberto; Sortino, Salvatore https://iris.unito.it/handle/2318/1670019
  • Structure-based virtual screening for the discovery of novel inhibitors of New Delhi Metallo-beta-lactamase-1
    2018-01-01 Spyrakis, Francesca; Celenza, Giuseppe; Marcoccia, Francesca; Santucci, Matteo; Cross, Simon; Bellio, Pierangelo; Cendron, Laura; Perilli, Mariagrazia; Tondi, Donatella https://iris.unito.it/handle/2318/1657394
  • The Roles of Water in the Protein Matrix: A Largely Untapped Resource for Drug Discovery
    2017-01-01 Spyrakis, Francesca; Ahmed, Mostafa H; Bayden, Alexander S; Cozzini, Pietro; Mozzarelli, Andrea; Kellogg, Glen E https://iris.unito.it/handle/2318/1657343
  • Computational and biological profile of boronic acids for the detection of bacterial serine- and metallo-beta-lactamases
    2017-01-01 Santucci, Matteo; Spyrakis, Francesca; Cross, Simon; Quotadamo, Antonio; Farina, Davide; Tondi, Donatella; De Luca, Filomena; Docquier, Jean-Denis; Prieto, Ana Isabel; Ibacache, Claudia; Blã¡zquez, Jesãºs; Venturelli, Alberto; Cruciani, Gabriele; Costi, Maria Paola https://iris.unito.it/handle/2318/1657390
  • NO in Viral Infections: Role and Development of Antiviral Therapies
    2022-01-01 Sodano F.; Gazzano E.; Fruttero R.; Lazzarato L. https://iris.unito.it/handle/2318/1888586
  • Multitarget antioxidant NO-donor organic nitrates: a novel ap-proach to overcome nitrates tolerance, an ex vivo study
    2022-01-01 Elisabetta Marini*, Marta Giorgis, Marta Leporati, Barbara Rolando, Konstantin Chegaev, Loretta Lazzarato, Massimo Bertinaria, Marco Vincenti, Antonella Di Stilo https://iris.unito.it/handle/2318/1842454
  • Tuning NO release of organelle-targeted furoxan derivatives and their cytotoxicity against lung cancer cells
    2021-01-01 Sodano F.; Gazzano E.; Rolando B.; Marini E.; Lazzarato L.; Fruttero R.; Riganti C.; Gasco A. https://iris.unito.it/handle/2318/1794852
  • Enhancing doxorubicin anticancer activity with a novel polymeric platform photoreleasing nitric oxide
    2020-01-01 Sodano F.; Cavanagh R.J.; Pearce A.K.; Lazzarato L.; Rolando B.; Fraix A.; Abelha T.F.; Vasey C.E.; Alexander C.; Taresco V.; Sortino S. https://iris.unito.it/handle/2318/1743032
  • Combination of PDT and NOPDT with a tailored BODIPY derivative
    2019-01-01 Lazzarato L.; Gazzano E.; Blangetti M.; Fraix A.; Sodano F.; Picone G.M.; Fruttero R.; Gasco A.; Riganti C.; Sortino S. https://iris.unito.it/handle/2318/1718827
  • EFFICIENTLY TARGETING DRUG EFFLUX THROUGH MODULATION OF P-GLYCOPROTEIN ACTIVITY BY SMALL MOLECULES: DESIGN, BIOLOGICAL AND COMPUTATIONAL STUDY.
    2019-01-01 Stefano Guglielmo, Marialessandra Contino, Chiara Riganti, Barbara Rolando, Loretta Lazzarato https://iris.unito.it/handle/2318/1719781
  • Design, Biological Evaluation, and Molecular Modeling of Tetrahydroisoquinoline Derivatives: Discovery of A Potent P-Glycoprotein Ligand Overcoming Multidrug Resistance in Cancer Stem Cells
    2019-01-01 Riganti, Chiara; Contino, Marialessandra*; Guglielmo, Stefano; Perrone, Maria G.; Salaroglio, Iris C.; Milosevic, Vladan; Giampietro, Roberta; Leonetti, Francesco; Rolando, Barbara; Lazzarato, Loretta; Colabufo, Nicola A.; Fruttero, Roberta https://iris.unito.it/handle/2318/1697822
  • A molecular hybrid producing simultaneously singlet oxygen and nitric oxide by single photon excitation with green light
    2019-01-01 Parisi, Cristina; Failla, Mariacristina; Fraix, Aurore; Rescifina, Antonio; Rolando, Barbara; Lazzarato, Loretta*; Cardile, Venera; Graziano, Adriana C.E.; Fruttero, Roberta; Gasco, Alberto; Sortino, Salvatore https://iris.unito.it/handle/2318/1685556
  • Mitochondrial delivery of phenol substructure triggers mitochondrial depolarization and apoptosis of cancer cells
    2018-01-01 Gazzano, Elena; Lazzarato, Loretta; Rolando, Barbara; Kopecka, Joanna; Guglielmo, Stefano; Costamagna, Costanzo; Chegaev, Konstantin*; Riganti, Chiara https://iris.unito.it/handle/2318/1669829
  • Galactosylated Pro-Drug of Ursodeoxycholic Acid: Design, Synthesis, Characterization, and Pharmacological Effects in a Rat Model of Estrogen-Induced Cholestasis
    2018-01-01 Di Guida, Francesca; Pirozzi, Claudio; Magliocca, Salvatore; Santoro, Anna; Lama, Adriano; Russo, Roberto; Nieddu, Maria; Burrai, Lucia; Boatto, Gianpiero; Mollica, Maria Pina; Sodano, Federica; Lazzarato, Loretta; Chegaev, Konstantin; Meli, Rosaria; Raso, Giuseppina Mattace*; Rimoli, Maria Grazia https://iris.unito.it/handle/2318/1660857
  • Aceclofenac-galactose conjugate: design, synthesis, characterization and pharmacological and toxicological evaluations
    2018-01-01 Magliocca, Salvatore; De Caro, Carmen; Lazzarato, Loretta; Russo, Roberto; Rolando, Barbara; Chegaev, Konstantin; Marini, Elisabetta; Nieddu, Maria; Burrai, Lucia; Boatto, Gianpiero; Cristiano, Claudia; Marabello, Domenica; Gazzano, Elena; Riganti, Chiara; Sodano, Federica; Rimoli, Maria Grazia https://iris.unito.it/handle/2318/1670027
  • Sdox, a H2S releasing anthracycline, with a safer profile than doxorubicin toward vasculature
    2022-01-01 Durante M, Frosini M, Chiaino E, Fusi F, Gamberucci A, Gorelli B, Chegaev K, Riganti C, Saponara S https://iris.unito.it/handle/2318/1885600
  • A Comprehensive Evaluation of Sdox, a Promising H2S-Releasing Doxorubicin for the Treatment of Chemoresistant Tumors
    2022-01-01 Alov P.; Al Sharif M.; Aluani D.; Chegaev K.; Dinic J.; Divac Rankov A.; Fernandes M.X.; Fusi F.; Garcia-Sosa A.T.; Juvonen R.; Kondeva-Burdina M.; Padron J.M.; Pajeva I.; Pencheva T.; Puerta A.; Raunio H.; Riganti C.; Tsakovska I.; Tzankova V.; Yordanov Y.; Saponara S. https://iris.unito.it/handle/2318/1856423
  • In vitro vascular toxicity assessment of NitDOX, a novel NO-releasing doxorubicin
    2020-01-01 Durante M.; Frosini M.; Fusi F.; Gamberucci A.; Chegaev K.; Rolando B.; Riganti C.; Fruttero R.; Saponara S. https://iris.unito.it/handle/2318/1746233
  • MRP5 nitration by NO-releasing gemcitabine encapsulated in liposomes confers sensitivity in chemoresistant pancreatic adenocarcinoma cells
    2020-01-01 Masetto F.; Chegaev K.; Gazzano E.; Mullappilly N.; Rolando B.; Arpicco S.; Fruttero R.; Riganti C.; Donadelli M. https://iris.unito.it/handle/2318/1765395
  • INCAPSULATED NO-GEMCITABINE: GASEOUS SOLUTION FOR MDR PANCREATIC CANCER
    2019-01-01 Chegaev, K.; Masetto, F.; Gazzano, E.; Mullappily, N.; Rolando, B.; Donadelli, M.; Arpicco, S.; Riganti, C.; Fruttero, R. https://iris.unito.it/handle/2318/1707750
  • Hyaluronated liposomes containing H2S-releasing doxorubicin are effective against P-glycoprotein-positive/doxorubicin-resistant osteosarcoma cells and xenografts
    2019-01-01 Gazzano E.; Buondonno I.; Marengo A.; Rolando B.; Chegaev K.; Kopecka J.; Saponara S.; Sorge M.; Hattinger C.M.; Gasco A.; Fruttero R.; Brancaccio M.; Serra M.; Stella B.; Fattal E.; Arpicco S.; Riganti C. https://iris.unito.it/handle/2318/1712386
  • Endoplasmic reticulum-targeting doxorubicin: a new tool effective against doxorubicin-resistant osteosarcoma
    2019-01-01 Buondonno, Ilaria; Gazzano, Elena; Tavanti, Elisa; Chegaev, Konstantin; Kopecka, Joanna; Fanelli, Marilù; Rolando, Barbara; Fruttero, Roberta; Gasco, Alberto; Hattinger, Claudia; Serra, Massimo; Riganti, Chiara* https://iris.unito.it/handle/2318/1697821

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