Extrahelical Binding Site for a 1H-Imidazo[4,5-c]quinolin-4-amine A3 Adenosine Receptor Positive Allosteric Modulator on Helix 8 and Distal Portions of Transmembrane Domains 1 and 7

Authors: Fisher, Courtney L., Pavan, Matteo, Salmaso, Veronica, Keyes, Robert F., Wan, Tina C., Pradhan, Balaram, Gao, Zhan-Guo, Smith, Brian C., Jacobson, Kenneth A. ^*, Auchampach, John A. ^*

Source: In Molecular Pharmacology March 2024 105(3):213-223

A small molecule targeting the interaction between human papillomavirus E7 oncoprotein and cellular phosphatase PTPN14 exerts antitumoral activity in cervical cancer cells

Authors: Bertagnin, Chiara, Messa, Lorenzo, Pavan, Matteo, Celegato, Marta, Sturlese, Mattia, Mercorelli, Beatrice, Moro, Stefano, Loregian, Arianna

Source: In Cancer Letters 1 September 2023 571

1,2,4-Amino-triazine derivatives as pyruvate dehydrogenase kinase inhibitors: Synthesis and pharmacological evaluation

Authors: Pecoraro, Camilla ^{a, 1}, De Franco, Michele ^{b, 1}, Carbone, Daniela ^a, Bassani, Davide ^c, Pavan, Matteo ^c, Cascioferro, Stella ^a, Parrino, Barbara ^a, Cirrincione, Girolamo ^a, Dall’Acqua, Stefano ^b, Moro, Stefano ^c, Gandin, Valentina ^{b, ∗∗}, Diana, Patrizia ^{a, ∗}

Source: In European Journal of Medicinal Chemistry 5 March 2023 249

A comprehensive study of SARS-CoV-2 mfigain protease (M^pro) inhibitor-resistant mutants selected in a VSV-based system.

Authors: Costacurta, Francesco¹, Dodaro, Andrea², Bante, David¹, Schöppe, Helge³, Peng, Ju-Yi⁴, Sprenger, Bernhard⁵, He, Xi⁴, Moghadasi, Seyed Arad⁶, Egger, Lisa Maria⁷, Fleischmann, Jakob^8,9, Pavan, Matteo², Bassani, Davide², Menin, Silvia², Rauch, Stefanie¹, Krismer, Laura¹, Sauerwein, Anna¹, Heberle, Anne¹, Rabensteiner, Toni¹, Ho, Joses¹⁰, Harris, Reuben S.^11,12

Source: PLoS Pathogens; 9/11/2024, Vol. 20 Issue 9, p1-40, 40p

Qualitative Estimation of Protein—Ligand Complex Stability through Thermal Titration Molecular Dynamics Simulations

Authors: Pavan, Matteo, Menin, Silvia, Bassani, Davide, Sturlese, Mattia, Moro, Stefano

Source: JOURNAL OF CHEMICAL INFORMATION AND MODELING. 62(22):5715-5728

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCRN632699984&indx=1&recIds=ETOCRN632699984

From the Wuhan-Hu-1 strain to the XD and XE variants: is targeting the SARS-CoV-2 spike protein still a pharmaceutically relevant option against COVID-19?

Authors: Pavan, Matteo, Bassani, Davide, Sturlese, Mattia, Moro, Stefano

Source: Journal of enzyme inhibition and medicinal chemistry. 37(1):1704-1714

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100168531138.0x000001&indx=1&recIds=ETOCvdc_100168531138.0x000001

Bat coronaviruses related to SARS-CoV-2: what about their 3CL proteases (MPro)?

Authors: Pavan, Matteo, Bassani, Davide, Sturlese, Mattia, Moro, Stefano

Source: Journal of enzyme inhibition and medicinal chemistry. 37(1):1077-1082

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100168530839.0x000001&indx=1&recIds=ETOCvdc_100168530839.0x000001

Computational Strategies to Identify New Drug Candidates against Neuroinflammation

Authors: Pavan, Matteo, Bassani, Davide, Bolcato, Giovanni, Bissaro, Maicol, Sturlese, Mattia, Moro, Stefano

Source: Current medicinal chemistry. 29(27):4756-4775

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100159075294.0x000001&indx=1&recIds=ETOCvdc_100159075294.0x000001

Thoracic electrical bioimpedance in preterm newborns with and without respiratory distress syndrome: an exploratory observational study.

Authors: Paviotti, Giulia¹ (AUTHOR) paviottigiulia@gmail.com, Pavan, Matteo² (AUTHOR), Driutti, Marco^3,4 (AUTHOR), Beorchia, Yvonne³ (AUTHOR), Castriotta, Luigi^3,5 (AUTHOR), Risso, Francesco Maria⁶ (AUTHOR), Bua, Jenny⁷ (AUTHOR)

Source: European Journal of Pediatrics. Mar2025, Vol. 184 Issue 3, p1-6. 6p.

Thermal Titration Molecular Dynamics: The Revenge of the Fragments.

Authors: Pavan, Matteo, Menin, Silvia, Dodaro, Andrea, Novello, Gianluca, Cavastracci Strascia, Chiara, Sturlese, Mattia, Salmaso, Veronica, Moro, Stefano

Source: Journal of Chemical Information & Modeling; 2/10/2025, Vol. 65 Issue 3, p1492-1513, 22p

Supervised Molecular Dynamics (SuMD) Insights into the mechanism of action of SARS-CoV-2 main protease inhibitor PF-07321332

Authors: Pavan, Matteo, Bolcato, Giovanni, Bassani, Davide, Sturlese, Mattia, Moro, Stefano

Source: Journal of enzyme inhibition and medicinal chemistry. 36(1):1645-1649

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100138859701.0x000001&indx=1&recIds=ETOCvdc_100138859701.0x000001

Inspecting the Mechanism of Fragment Hits Binding on SARS‐CoV‐2 Mpro by Using Supervised Molecular Dynamics (SuMD) Simulations

Authors: Bissaro, Maicol, Bolcato, Giovanni, Pavan, Matteo, Bassani, Davide, Sturlese, Mattia, Moro, Stefano

Source: ChemMedChem. 16(13):2075-2081

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100122591155.0x000001&indx=1&recIds=ETOCvdc_100122591155.0x000001

Potent and Selective Human 5‑HT2B Serotonin Receptor Antagonists: 4′-Cyano-(N)-methanocarba-adenosines by Synthetic Serendipity.

Authors: Tosh, Dilip K., Pavan, Matteo, Clark, Allison A., Lammers, Josie, Villano, Serafina, Marri, Silvia, Sgambellone, Silvia, Choi, Suebin, Lee, Jihyun, Ivancich, Marko S., Bock, Hailey A., Campbell, Ryan G., Lewicki, Sarah A., Levitan, Ian M., Chen, Eric, Liu, Naili, Demby, Tamar, Gavrilova, Oksana, Gao, Zhan-Guo, Lucarini, Laura

Source: Journal of Medicinal Chemistry; 12/12/2024, Vol. 67 Issue 23, p21264-21291, 28p

Are Two Riboses Better Than One? The Case of the Recognition and Activation of Adenosine Receptors

Authors: Gianferrara, Teresa, Pavan, Matteo, Bassani, Davide, Vincenzi, Fabrizio, Pasquini, Silvia, Bolcato, Giovanni, Varani, Katia, Spalluto, Giampiero, Federico, Stephanie, Moro, Stefano

Source: ChemMedChem. 18(14)

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100187360061.0x000001&indx=1&recIds=ETOCvdc_100187360061.0x000001

Front Cover: Are Two Riboses Better Than One? The Case of the Recognition and Activation of Adenosine Receptors (ChemMedChem 14/2023)

Authors: Gianferrara, Teresa, Pavan, Matteo, Bassani, Davide, Vincenzi, Fabrizio, Pasquini, Silvia, Bolcato, Giovanni, Varani, Katia, Spalluto, Giampiero, Federico, Stephanie, Moro, Stefano

Source: ChemMedChem. 18(14)

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100187360067.0x000001&indx=1&recIds=ETOCvdc_100187360067.0x000001

1, 2, 4-Amino-triazine derivatives as pyruvate dehydrogenase kinase inhibitors: Synthesis and pharmacological evaluation

Authors: Pecoraro, Camilla, De Franco, Michele, Carbone, Daniela, Bassani, Davide, Pavan, Matteo, Cascioferro, Stella, Parrino, Barbara, Cirrincione, Girolamo, Dall'Acqua, Stefano, Moro, Stefano, Gandin, Valentina, Diana, Patrizia

Source: European journal of medicinal chemistry. 249

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100183345792.0x000001&indx=1&recIds=ETOCvdc_100183345792.0x000001

Streptogramin A derivatives as mitochondrial translation inhibitors to suppress glioblastoma stem cell growth

Authors: Sighel, Denise, Battistini, Giulia, Rosatti, Emanuele Filiberto, Vigna, Jacopo, Pavan, Matteo, Belli, Romina, Peroni, Daniele, Alessandrini, Federica, Longhi, Sara, Pancher, Michael, Rorbach, Joanna, Moro, Stefano, Quattrone, Alessandro, Mancini, Ines

Source: European journal of medicinal chemistry. 246

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100178231498.0x000001&indx=1&recIds=ETOCvdc_100178231498.0x000001

Targeting the I7L Protease: A Rational Design for Anti-Monkeypox Drugs?

Authors: Dodaro, Andrea¹ (AUTHOR), Pavan, Matteo¹ (AUTHOR), Moro, Stefano¹ (AUTHOR) stefano.moro@unipd.it

Source: International Journal of Molecular Sciences. Apr2023, Vol. 24 Issue 8, p7119. 18p.

Subject Terms: *DRUG design, *MONKEYPOX, *PROTEOLYTIC enzymes, *HEPATITIS C, *RIBAVIRIN, *VIRUS diseases, *ZOONOSES

Company/Entity: UNITED States. Food & Drug Administration

Lessons Learnt from COVID-19: Computational Strategies for Facing Present and Future Pandemics.

Authors: Pavan, Matteo¹ (AUTHOR), Moro, Stefano¹ (AUTHOR) stefano.moro@unipd.it

Source: International Journal of Molecular Sciences. Mar2023, Vol. 24 Issue 5, p4401. 34p.

Subject Terms: *PANDEMICS, *COVID-19, *MOLECULAR dynamics, *DRUG discovery, *SARS-CoV-2

Thermal Titration Molecular Dynamics (TTMD): Not Your Usual Post-Docking Refinement.

Authors: Menin, Silvia¹ (AUTHOR), Pavan, Matteo¹ (AUTHOR), Salmaso, Veronica¹ (AUTHOR), Sturlese, Mattia¹ (AUTHOR), Moro, Stefano¹ (AUTHOR) stefano.moro@unipd.it

Source: International Journal of Molecular Sciences. Feb2023, Vol. 24 Issue 4, p3596. 22p.

Subject Terms: *MOLECULAR dynamics, *PYRUVATE dehydrogenase kinase, *PROTEIN kinase CK2, *DRUG design, *PROTEIN-ligand interactions, *CASEIN kinase, *PYRUVATE kinase