2013-2016 - MMS

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Pubblications

240. Vila N, Besada P, Viña D, Sturlese M, Moro S, Terán C. "Synthesis, biological evaluation and molecular modeling studies of phthalazin-1(2H)-one derivatives as novel cholinesterase inhibitors." 6, 46170-46185 (2016)
                      
239. Carta D, Bortolozzi R, Sturlese M, Salmaso V, Hamel E, Basso G, Calderan L, Quintieri L, Moro S, Viola G, Ferlin MG. "Synthesis,  structure-activity relationships and biological evaluation  of 7-phenyl-pyrroloquinolinone 3-amide derivatives as potent antimitotic  agents.." Eur J Med Chem. 127, 643-660 (2017)


238. Salmaso V, Sturlese M, Cuzzolin A, Moro S. "DockBench as docking selector tool: the lesson learned from D3R Grand Challenge 2015." J Comput Aided Mol Des. 30, 773-789 (2016)


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


236. Moro S, Sturlese M, Ciancetta A, Floris M. "In Silico 3D Modeling of Binding Activities." Methods Mol Biol. 1425, 23-35 (2016).


235. Redenti S, Ciancetta A, Pastorin G, Cacciari B, Moro S, Spalluto G, Federico S. "Pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidines  and Structurally Simplified Analogs. Chemistry and SAR Profile as  Adenosine Receptor Antagonists." Curr Top Med Chem. 16, 3224-3257 (2016)


234. Cuzzolin A, Sturlese M, Deganutti G, Salmaso V, Sabbadin D, Ciancetta A, Moro S. "Deciphering the Complexity of Ligand-protein Recognition Pathways using Supervised Molecular Dynamics (SuMD) Simulations." J Chem Inf Model 56, 687-705 (2016)


233. Federico S, Ciancetta A, Porta N, Redenti S, Pastorin G, Cacciari B, Klotz KN, Moro S, Spalluto G."5,7-Disubstituted-[1,2,4]triazolo[1,5-a][1,3,5]triazines  as pharmacological tools to explore the antagonist selectivity profiles  toward adenosine receptors." Eur J Med Chem. 108:529-41 (2016).


232. Squarcialupi L, Catarzi D, Varano F, Betti M, Falsini M, Vincenzi F, Ravani A, Ciancetta A, Varani K, Moro S, Colotta V. "Structural refinement of pyrazolo[4,3-d]pyrimidine derivatives to obtain highly potent and selective antagonists for the human A3 adenosine receptor." Eur J Med Chem. 108, 117-133 (2016)


231. Ciancetta A, Sabbadin D, Federico S, Spalluto G, Moro S. "Advances in Computational Techniques to Study GPCR-Ligand Recognition." Trends Pharmacol Sci. 36, 878-890 (2015)  


230. Federico S, Redenti S, Sturlese M, Ciancetta A, Kachler S, Klotz KN, Cacciari B, Moro S, Spalluto G. "The  Influence of the 1-(3-Trifluoromethyl-Benzyl)-1H-Pyrazole-4-yl Moiety  on the Adenosine Receptors Affinity Profile of  Pyrazolo[4,3-e][1,2,4]Triazolo[1,5-c]Pyrimidine Derivatives." PLoS One  10(12):e0143504 (2015)

 

229. Carta D, Bortolozzi R, Hamel E, Basso G, Moro S, Viola G, Ferlin MG. "Novel 3-substituted 7-Phenylpyrrolo[3,2-f]quinolin-9(6H)-ones as Single Entities with Multitarget Antiproliferative Activity." J Med Chem 58, 7991-8010 (2015)  


228. Paoletta S, Sabbadin D, von Kügelgen I, Hinz S, Katritch V, Hoffmann K,  Abdelrahman A, Straßburger J, Baqi Y, Zhao Q, Stevens RC, Moro S, Müller CE, Jacobson KA. "Modeling ligand recognition at the P2Y12 receptor in light of X-ray structural information." J Comput Aided Mol Des. 29, 737-756 (2015)


227. Sturlese M, Bellanda M. Moro S. "NMR-Assisted Molecular Docking Methodologies" Mol Inf. 34, 513–525 (2015)


226. Cuzzolin A, Sturlese M, Malvacio I, Ciancetta A, Moro S. "DockBench: an integrate informatics platform bridging the gap between the robust validation of docking protocols and virtual screening simulations." Molecules 20, 9977-9993 (2015).


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


224. Lovisa F, Cozza G, Cristiani A, Cuzzolin A, Albiero A, Mussolin L, Pillon M, Moro S, Basso G, Rosolen A, Bonvini P."ALK  Kinase Domain Mutations in Primary Anaplastic Large Cell Lymphoma:  Consequences on NPM-ALK Activity and Sensitivity to Tyrosine Kinase  Inhibitors." PLoS One 10, e0121378 (2015)


223. Deganutti G, Cuzzolin A, Ciancetta A, Moro S. "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". Biorg Med Chem. 23, 4065-4071 (2015)


222. Sissi C, Moro S, M Crothers D. "Novel Insights on the Dna Interaction of Calicheamicin gamma1. Biopolymers
103, 449-459 (2015).


221. Moscetti I, Faoro F, Moro S, Sabbadin D, Sella L, Favaron F, D'ovidio R. "The Xylanase Inhibitor Taxi-Iii Counteracts The Necrotic Activity of A Fusarium Graminearum Xylanase in Vitro and in Durum Wheat Transgenic Plants." Mol Plant Pathol. 16,
583-592 (2014).


220. Sabbadin D, Ciancetta A, Moro S. "Perturbation of fluid dynamics properties of water molecules during GPCR-ligand recognition: the human A2A adenosine receptor as a key study."  J Chem Inf Model. 54, 2846-2855 (2014)


219. Kufareva I, Katritch V; Participants of GPCR Dock 2013, Stevens RC, Abagyan R. "Advances in GPCR Modeling Evaluated by the GPCR Dock 2013 Assessment: Meeting New Challenges."Structure. 22, 1120-1139 (2014)


218. Squarcialupi L, Colotta V, Catarzi D, Varano F, Betti M, Varani K, Vincenzi F, Borea PA, Porta N, Ciancetta A, Moro S."7-Amino-2-phenylpyrazolo[4,3-d]pyrimidine derivatives: Structural investigations at the 5-position to target human A1 and A2A adenosine receptors. Molecular modeling and pharmacological studies." Eur J Med Chem. 84, 614-627(2014)


217. Ciancetta A, Cuzzolin A, Moro S. "Alternative Quality Assessment Strategy to Compare Performances of GPCR-Ligand Docking Protocols: The Human Adenosine A2A Receptor as a Case Study." J Chem Inf Model. 54, 2243-2254 (2014)


216. Masiero A, Aufiero S, Minervini G, Moro S, Costa R, Tosatto SC. "Evaluation of the steric impact of flavin adenine dinucleotide in Drosophila melanogaster cryptochrome function." Biochem Biophys Res Commun. 450, 1606-1611 (2014)


215. Federico S, Ciancetta A, Porta N, Redenti S, Pastorin G, Cacciari B, Klotz KN, Moro S, Spalluto G. "Scaffold Decoration at Positions 5 and 8 of 1,2,4-Triazolo[1,5-c]Pyrimidines to Explore the Antagonist Profiling on Adenosine Receptors: A Preliminary SAR Study." J Med Chem. 57, 6210-6215 (2014)


214. Cristiani A, Maset F, De Toni L, Guidolin D, Sabbadin D, Strapazzon G, Moro S, De Filippis V, Foresta C."Carboxylation-dependent conformational changes of human osteocalcin."Front Biosci (Landmark Ed). 19, 1105-16 (2014)  


213. Cristiani A, Vettore S, Sambado L, Bulfone A, Moro S, Girolami A. "Conformational Changes of Congenital FVII Variants with Defective Binding to Tissue Factor ARG304GLN (FVII Padua), ARG 304TRP (FVII Nagoya) and ARG79GLN (FVII Shinjo or Tondabayashi)."Int J Biomed Sci. 9(4):185-93, (2014)


212. Frezzato F, Trimarco V, Martini V, Gattazzo C, Ave E, Visentin A, Cabrelle A, Olivieri V, Zambello R, Facco M, Zonta F, Cristiani A, Brunati AM, Moro S, Semenzato G, Trentin L. "Leukaemic cells from chronic lymphocytic leukaemia patients undergo apoptosis following microtubule depolymerization and Lyn inhibition by nocodazole." Br J Haematol. 165(5):659-72, (2014).


211. Sabbadin D, Moro S. "Supervised Molecular Dynamics (SuMD) as a helpful tool to depict GPCR-ligand recognition pathway in a nanosecond time scale." J Chem Inf Model
54, 372-376 (2014)

210. Sabbadin D, Ciancetta A, Moro S. "Bridging molecular docking to membrane molecular dynamics to investigate GPCR-ligand recognition: the human A2A adenosine receptor as a key study." J Chem Inf Model 54, 169-183 (2014)


209. Barollo S, Pezzani R, Cristiani A, Redaelli M, Zambonin L, Rubin B, Bertazza L, Zane M, Mucignat-Caretta C, Bulfone A, Pennelli G, Casal Ide E, Pelizzo MR, Mantero F, Moro S, Mian C. "The prevalence, the tumorigenic role and the biochemical implications of rare BRAF alterations." Thyroid 24(5):809-19, (2014)


208. Cristiani A, Vettore S, Sambado L, Bulfone A, Moro S, Girolami A. "Conformational Changes of Congenital FVII Variants with Defective Binding to Tissue Factor ARG304GLN (FVII Padua), ARG 304TRP (FVII Nagoya) and ARG79GLN (FVII Shinjo or Tondabayashi)." Int J Biomed Sci. 9, 185-193 (2013)


207. Floris M, Sabbadin D, Ciancetta A, Medda R, Cuzzolin A, Moro S. "Implementing the "Best Template Searching" tool into Adenosiland platform." In Silico Pharmacology 1, 1-25 (2013)


206. Ferlin MG, Carta D, Bortolozzi R, Ghodsi R, Chimento A, Pezzi V, Moro S, Hanke N, Hartmann RW, Basso G, Viola G."Design, synthesis and SARs of azolylmethyl-pyrroloquinolines as non steroidal aromatase inhibitors." J Med Chem. 56, 7536-7551 (2013)


205. Barollo S, Pezzani R, Cristiani A, Bertazza L, Rubin B, Bulfone A, Pelizzo MR, Torresan F, Mantero F, Pennelli G, Moro S, Mian C."Functional Significance of the Novel H-RAS Gene Mutation M72I in a Patient with Medullary Thyroid Cancer." Exp Clin Endocrinol Diabetes. 121, 546-550 (2013)


204. Raffaello A, De Stefani D, Sabbadin D, Teardo E, Merli G, Picard A, Checchetto V, Moro S, Szabò I, Rizzuto R. "The mitochondrial calcium uniporter is a multimer that can include a dominant-negative pore-forming subunit." EMBO J. 32, 2362-2376 (2013)


203. Fanton M, Floris M, Cristiani A, Olla S, Medda R, Sabbadin D, Bilfone A, Moro S. "MMsDusty: an Alternative InChI-Based Tool to Minimize Chemical Redundancy" Mol Inf. 8, 681-684 (2013)


202. Minervini G, Masiero A, Moro S, Tosatto SC."In silico investigation of PHD-3 specific HIF1-a proline 567 hydroxylation: A new player in the VHL/HIF-1a interaction pathway?" FEBS Lett. 587, 2996-3001 (2013)


201. Bacilieri M, Ciancetta A, Paoletta S, Federico S, Cosconati S, Cacciari B, Taliani S, Da Settimo F, Novellino E, Klotz KN, Spalluto G, Moro S."Revisiting a Receptor-Based Pharmacophore Hypothesis for Human A2A Adenosine Receptor Antagonists." J Chem Inf Model. 53, 1620-1637 (2013)


200. Inamdar GS, Pandya AN, Thakar HM, Sudarsanam V, Kachler S, Sabbadin D, Moro S, Klotz KN, Vasu KK. "New insight into adenosine receptors selectivity derived from a novel series of [5-substituted-4-phenyl-1,3-thiazol-2-yl] benzamides and furamides." Eur J Med Chem. 63, 924-934 (2013).  


199. Pozzi N, Acquasaliente L, Frasson R, Cristiani A, Moro S, Banzato A, Pengo V, Scaglione GL, Arcovito A, De Cristofaro R, De Filippis V. "β2 -Glycoprotein I binds to thrombin and selectively inhibits the enzyme procoagulant functions." J Thromb Haemost. 11, 1093-1102 (2013).


198. Squarcialupi L, Colotta V, Catarzi D, Varano F, Filacchioni G, Varani K, Corciulo C, Vincenzi F, Borea PA, Ghelardini C, Di Cesare Mannelli L, Ciancetta A, Moro S. "2-Arylpyrazolo[4,3-d]pyrimidin-7-amino Derivatives As New Potent and Selective Human A3 Adenosine Receptor Antagonists. Molecular Modeling Studies and Pharmacological Evaluation." J Med Chem. 56, 2256-2269 (2013).


197. Cozza G, Pinna LA, Moro S. "Kinase CK2 inhibition: an update." Curr Med Chem. 20, 671-693 (2013).


196. Kozma E, Jayasekara PS, Squarcialupi L, Paoletta S, Moro S, Federico S, Spalluto G, Jacobson KA. "Fluorescent ligands for adenosine receptors." Bioorg Med Chem Lett. 23, 26-36 (2013).


195.  Bortolato A, Fanton M, Mason JS, Moro S. "Molecular docking methodologies." Methods Mol Biol. 924, 339-360 (2013).

 
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