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Pubblications

255. Sabbadin D, Salmaso V, Sturlese M, Moro S. "Supervised Molecular Dynamics (SuMD) Approaches in Drug Design." Methods Mol Biol. 1824, 287-298 (2018)

254. Deganutti G, Salmaso V, Moro S. "Could Adenosine Recognize its Receptors with a Stoichiometry Other than 1 : 1?" Mol Inf (2018) in press

253. Salmaso V, Sturlese M, Cuzzolin A, Moro S. "Combining self- and cross-docking as benchmark tools: the performance of DockBench in the D3R Grand Challenge 2" J Comput Aided Mol Des. 32, 251-264 (2018)

252. Cuzzolin A, Deganutti G, Salmaso V, Sturlese M, Moro S. "AquaMMapS: an alternative tool to monitor the role of water molecules during protein-ligand association." ChemMedChem. 1, 1-13 (2018)

251. Bortolozzi R, Mattiuzzo E, Dal Pra M, Sturlese M, Moro S, Hamel E, Carta D, Viola G, Ferlin MG. "Targeting tubulin polymerization by novel 7-aryl-pyrroloquinolinones: Synthesis, biological activity and SARs." Eur J Med Chem. 1, 244-258 (2018)

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

249. Malvacio I, Cuzzolin A, Sturlese M, Vera DMA, Moyano EL, Moro S. "Synthesis  and preliminary structure-activity relationship study of  2-aryl-2H-pyrazolo[4,3-c]quinolin-3-ones as potential checkpoint kinase 1  (Chk1) inhibitors." J Enzyme Inhib Med Chem. 33, 171-183 (2017)   

248. Bertini S, Ghilardi E, Asso V, Minutolo F, Rapposelli S, Digiacomo M, Saccomanni G, Salmaso V, Sturlese M, Moro S, Macchia M, Manera C."Sulfonamido-derivatives of unsubstituted carbazoles as BACE1 inhibitors." Bioorg Med Chem Lett. 27, 4812-4816 (2017)  

247. Deganutti G, Welihinda A, Moro S. "Comparison of the Human A2A Adenosine Receptor Recognition by Adenosine and Inosine: New Insight from Supervised Molecular Dynamics Simulations." ChemMedChem.12, 1319-1326 (2017)

246. Deganutti G, Moro S. "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, 818 (2017)

245. Sissi C, Dovigo L, Greco ML, Ciancetta A, Moro S, Trzciński JW, Mancin F, Rossi P, Spalluto G, Tecilla P "Conjugates between minor groove binders and Zn(II)-tach complexes: Synthesis, characterization, and interaction with plasmid DNA" Tetrahedron. 73, 3014-3024 (2017).

244. Deganutti G, Moro S. "Estimation of kinetic and thermodynamic ligand-binding parameters using computational strategies." Future Med Chem. 9, 507-523 (2017)

243. Salmaso V, Sturlese M, Cuzzolin A, Moro S. "Exploring Protein-Peptide Recognition Pathways Using a Supervised Molecular Dynamics Approach." Structure 25, 655-662 (2017)

242. Zusso M, Mercanti G, Belluti F, Di Martino RM, Pagetta A, Marinelli C, Brun P, Ragazzi E, Lo R, Stifani S, Giusti P, Moro S. "Phenolic  1,3-diketones attenuate lipopolysaccharide-induced inflammatory  response by an alternative magnesium-mediated mechanism." Br J Pharmacol. 174, 1090-1103 (2017)  

241. Squarcialupi L, Betti M, Catarzi D, Varano F, Falsini M, Ravani A, Pasquini S, Vincenzi F, Salmaso V, Sturlese M, Varani K, Moro S, Colotta V. "The role of 5-arylalkylamino- and 5-piperazino- moieties on the 7-aminopyrazolo[4,3-d]pyrimidine core in affecting adenosine A1 and A2A receptor affinity and selectivity profiles." J Enzyme Inhib Med Chem. 32, 248-263 (2017).
 
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