3D (Drug Design and Discovery) group
Componenti
Contatti
Settore ERC
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: I nostri laboratori di ricerca permettano eseguire tutte le fasi iniziali del sviluppo del farmaco come: 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:
Progetti
- NEWAIMS: New AntIMicrobials to starve Superbugs
- Research of a new antitumor compounds active against chemo-resistant tumors
- TheraGnosis. For therapy and diagnosis. Slow the traffic down, turn the lights up: new P-glycoprotein inhibitors to block drug efflux from cancer cells and spark imaging in early neurodegeneration diagnosis
- Dissecting the endoplasmic reticulum-mitochondria network to reverse chemo-immunoresistance of cancer cells
- Optimization of Oncology Therapy: Novel Drugs Affecting Multi Drug Resistance - CONCLUDED
- Study of New NO-Donor Compounds for the Potential Treatment of Glaucoma and Ocular Hypertension - CONCLUDED
- Synthesis and Characterization of New Photosensibilizer NO-donors for Photodynamic therapy application - CONCLUDED
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