Dr Giuseppe Deganutti

Zhao, P., Liang, Y-L., Belousoff, MJ., Deganutti, G., Fletcher, MM., Willard, FS., Bell, MG., Christe, ME., Sloop, KW., Inoue, A., Truong, TT., Clydesdale, L., Furness, SGB., Christopoulos, A., Wang, M-W., Miller, LJ., Reynolds, CA., Danev, R., Sexton, PM. and Wootten, D., (2020). Activation of the GLP-1 receptor by a non-peptidic agonist. Nature. 577 (7790), 432-436

De Filippo, E., Hinz, S., Pellizzari, V., Deganutti, G., El-Tayeb, A., Navarro, G., Franco, R., Moro, S., Schiedel, AC. and Müller, CE., (2020). A2A and A2B adenosine receptors: The extracellular loop 2 determines high (A2A) or low affinity (A2B) for adenosine. Biochemical Pharmacology. 172, 113718-113718

Deganutti, G., Moro, S. and Reynolds, CA., (2020). A Supervised Molecular Dynamics Approach to Unbiased Ligand–Protein Unbinding. Journal of Chemical Information and Modeling. 60 (3), 1804-1817

Liang, Y-L., Belousoff, MJ., Fletcher, MM., Zhang, X., Khoshouei, M., Deganutti, G., Koole, C., Furness, SGB., Miller, LJ., Hay, DL., Christopoulos, A., Reynolds, CA., Danev, R., Wootten, D. and Sexton, PM., (2020). Structure and Dynamics of Adrenomedullin Receptors AM1 and AM2 Reveal Key Mechanisms in the Control of Receptor Phenotype by Receptor Activity-Modifying Proteins. ACS Pharmacology & Translational Science. 3 (2), 263-284

Bolcato, G., Bissaro, M., Deganutti, G., Sturlese, M. and Moro, S., (2020). New insights into key determinants for adenosine 1 receptor antagonists selectivity using supervised molecular dynamics simulations. Biomolecules. 10 (5), 732-732

Dong, M., Deganutti, G., Piper, SJ., Liang, Y-L., Khoshouei, M., Belousoff, MJ., Harikumar, KG., Reynolds, CA., Glukhova, A., Furness, SGB., Christopoulos, A., Danev, R., Wootten, D., Sexton, PM. and Miller, LJ., (2020). Structure and dynamics of the active Gs-coupled human secretin receptor. Nature Communications. 11 (1), 4137-

Deganutti, G., Barkan, K., Preti, B., Leuenberger, M., Wall, M., Frenguelli, B., Lochner, M., Ladds, G. and Reynolds, CA., (2020). Deciphering the Agonist Binding Mechanism to the Adenosine A1 Receptor

Wall, MJ., Hill, E., Huckstepp, R., Barkan, K., Deganutti, G., Leuenberger, M., Preti, B., Winfield, I., Wei, H., Imlach, W., Dean, E., Hume, C., Hayward, S., Oliver, J., Zhao, F-Y., Spanswick, D., Reynolds, CA., Lochner, M., Ladds, G. and Frenguelli, BG., (2020). A biased adenosine A1R agonist elicits analgesia without cardiorespiratory depression

Deganutti, G., Barkan, K., Ladds, G. and Reynolds, CA., (2020). A Multisite Model of Allosterism for the Adenosine A1 Receptor

Atanasio, S., Deganutti, G. and Reynolds, CA., (2020). Addressing free fatty acid receptor 1 (FFAR1) activation using supervised molecular dynamics. Journal of Computer-Aided Molecular Design. 34 (11), 1181-1193

Deganutti, G., Moro, S. and Reynolds, CA., (2019). Peeking at G-protein-coupled receptors through the molecular dynamics keyhole. Future Medicinal Chemistry. 11 (6), 599-615

Bissaro, M., Bolcato, G., Deganutti, G., Sturlese, M. and Moro, S., (2019). Revisiting the Allosteric Regulation of Sodium Cation on the Binding of Adenosine at the Human A2A Adenosine Receptor: Insights from Supervised Molecular Dynamics (SuMD) Simulations. Molecules. 24 (15), 2752-2752

Pham, V., Zhu, Y., Dal Maso, E., Reynolds, CA., Deganutti, G., Atanasio, S., Hick, CA., Yang, D., Christopoulos, A., Hay, DL., Furness, SGB., Wang, M-W., Wootten, D. and Sexton, PM., (2019). Deconvoluting the Molecular Control of Binding and Signaling at the Amylin 3 Receptor: RAMP3 Alters Signal Propagation through Extracellular Loops of the Calcitonin Receptor. ACS Pharmacology and Translational Science. 2 (3), 183-197

Cuzzolin, A., Deganutti, G., Salmaso, V., Sturlese, M. and Moro, S., (2018). AquaMMapS: An Alternative Tool to Monitor the Role of Water Molecules During Protein-Ligand Association. ChemMedChem. 13 (6), 522-531

Dal Maso, E., Zhu, Y., Pham, V., Reynolds, CA., Deganutti, G., Hick, CA., Yang, D., Christopoulos, A., Hay, DL., Wang, M-W., Sexton, PM., Furness, SGB. and Wootten, D., (2018). Extracellular loops 2 and 3 of the calcitonin receptor selectively modify agonist binding and efficacy.. Biochemical Pharmacology. 150, 214-244

Deganutti, G., Salmaso, V. and Moro, S., (2018). Could Adenosine Recognize its Receptors with a Stoichiometry Other than 1 : 1?. Molecular Informatics. 37 (8), 1800009-1800009

Bower, RL., Yule, L., Rees, TA., Deganutti, G., Hendrikse, ER., Harris, PWR., Kowalczyk, R., Ridgway, Z., Wong, AG., Swierkula, K., Raleigh, DP., Pioszak, AA., Brimble, MA., Reynolds, CA., Walker, CS. and Hay, DL., (2018). Molecular signature for receptor engagement in the metabolic peptide hormone amylin. ACS Pharmacology & Translational Science. 1 (1), 32-49

Liang, Y-L., Khoshouei, M., Deganutti, G., Glukhova, A., Koole, C., Peat, TS., Radjainia, M., Plitzko, JM., Baumeister, W., Miller, LJ., Hay, DL., Christopoulos, A., Reynolds, CA., Wootten, D. and Sexton, PM., (2018). Cryo-EM structure of the active, Gs-protein complexed, human CGRP receptor. Nature. 561 (7724), 492-497

Margiotta, E., Deganutti, G. and Moro, S., (2018). Could the presence of sodium ion influence the accuracy and precision of the ligand-posing in the human A2A adenosine receptor orthosteric binding site using a molecular docking approach? Insights from Dockbench. Journal of Computer-Aided Molecular Design. 32 (12), 1337-1346

Deganutti, G. and Moro, S., (2017). Estimation of kinetic and thermodynamic ligand-binding parameters using computational strategies. Future Medicinal Chemistry. 9 (5), 507-523

Deganutti, G., Welihinda, A. and Moro, S., (2017). Comparison of the Human A2AAdenosine Receptor Recognition by Adenosine and Inosine: New Insight from Supervised Molecular Dynamics Simulations. ChemMedChem. 12 (16), 1319-1326

(2017). Supporting the Identification of Novel Fragment-Based Positive Allosteric Modulators Using a Supervised Molecular Dynamics Approach: A Retrospective Analysis Considering the Human A2A Adenosine Receptor as a Key Example. Molecules. 22 (5), 818-818

Deganutti, G., Zhukov, A., Deflorian, F., Federico, S., Spalluto, G., Cooke, RM., Moro, S., Mason, JS. and Bortolato, A., (2017). Impact of protein–ligand solvation and desolvation on transition state thermodynamic properties of adenosine A2A ligand binding kinetics. In Silico Pharmacology. 5 (1), 16-

Cuzzolin, A., Sturlese, M., Deganutti, G., Salmaso, V., Sabbadin, D., Ciancetta, A. and Moro, S., (2016). Deciphering the Complexity of Ligand–Protein Recognition Pathways Using Supervised Molecular Dynamics (SuMD) Simulations. Journal of Chemical Information and Modeling. 56 (4), 687-705

Ciancetta, A., Cuzzolin, A., Deganutti, G., Sturlese, M., Salmaso, V., Cristiani, A., Sabbadin, D. and Moro, S., (2016). New Trends in Inspecting GPCR-ligand Recognition Process: the Contribution of the Molecular Modeling Section (MMS) at the University of Padova. Molecular Informatics. 35 (8-9), 440-448

Deganutti, G., Cuzzolin, A., Ciancetta, A. and Moro, S., (2015). Understanding allosteric interactions in G protein-coupled receptors using Supervised Molecular Dynamics: A prototype study analysing the human A3 adenosine receptor positive allosteric modulator LUF6000. Bioorganic & Medicinal Chemistry. 23 (14), 4065-4071

Sabbadin, D., Ciancetta, A., Deganutti, G., Cuzzolin, A. and Moro, S., (2015). Exploring the recognition pathway at the human A2A adenosine receptor of the endogenous agonist adenosine using supervised molecular dynamics simulations. MedChemComm. 6 (6), 1081-1085