Format
Sort by
Items per page

Send to

Choose Destination

Search results

Items: 1 to 20 of 85

1.

Could Adenosine Recognize its Receptors with a Stoichiometry Other than 1 : 1?

Deganutti G, Salmaso V, Moro S.

Mol Inform. 2018 Apr 19. doi: 10.1002/minf.201800009. [Epub ahead of print]

PMID:
29673107
2.

Impact of protein-ligand solvation and desolvation on transition state thermodynamic properties of adenosine A2A ligand binding kinetics.

Deganutti G, Zhukov A, Deflorian F, Federico S, Spalluto G, Cooke RM, Moro S, Mason JS, Bortolato A.

In Silico Pharmacol. 2017 Nov 20;5(1):16. doi: 10.1007/s40203-017-0037-x. eCollection 2017.

PMID:
29308352
3.

AquaMMapS: An Alternative Tool to Monitor the Role of Water Molecules During Protein-Ligand Association.

Cuzzolin A, Deganutti G, Salmaso V, Sturlese M, Moro S.

ChemMedChem. 2018 Mar 20;13(6):522-531. doi: 10.1002/cmdc.201700564. Epub 2018 Jan 25.

PMID:
29193885
4.

Comparison of the Human A2A Adenosine Receptor Recognition by Adenosine and Inosine: New Insight from Supervised Molecular Dynamics Simulations.

Deganutti G, Welihinda A, Moro S.

ChemMedChem. 2017 Aug 22;12(16):1319-1326. doi: 10.1002/cmdc.201700200. Epub 2017 Jun 30.

PMID:
28517175
6.

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.

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.

J Enzyme Inhib Med Chem. 2017 Dec;32(1):248-263. doi: 10.1080/14756366.2016.1247060.

PMID:
28114825
7.

New Trends in Inspecting GPCR-ligand Recognition Process: the Contribution of the Molecular Modeling Section (MMS) at the University of Padova.

Ciancetta A, Cuzzolin A, Deganutti G, Sturlese M, Salmaso V, Cristiani A, Sabbadin D, Moro S.

Mol Inform. 2016 Sep;35(8-9):440-8. doi: 10.1002/minf.201501011. Epub 2016 Jul 19. Review.

PMID:
27546048
8.

Pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidines and Structurally Simplified Analogs. Chemistry and SAR Profile as Adenosine Receptor Antagonists.

Redenti S, Ciancetta A, Pastorin G, Cacciari B, Moro S, Spalluto G, Federico S.

Curr Top Med Chem. 2016;16(28):3224-3257. Review.

PMID:
27150365
9.

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.

Federico S, Ciancetta A, Porta N, Redenti S, Pastorin G, Cacciari B, Klotz KN, Moro S, Spalluto G.

Eur J Med Chem. 2016 Jan 27;108:529-541. doi: 10.1016/j.ejmech.2015.12.019. Epub 2015 Dec 15.

PMID:
26717203
10.

Structural refinement of pyrazolo[4,3-d]pyrimidine derivatives to obtain highly potent and selective antagonists for the human A3 adenosine receptor.

Squarcialupi L, Catarzi D, Varano F, Betti M, Falsini M, Vincenzi F, Ravani A, Ciancetta A, Varani K, Moro S, Colotta V.

Eur J Med Chem. 2016 Jan 27;108:117-133. doi: 10.1016/j.ejmech.2015.11.015. Epub 2015 Nov 17.

PMID:
26638043
11.

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.

Federico S, Redenti S, Sturlese M, Ciancetta A, Kachler S, Klotz KN, Cacciari B, Moro S, Spalluto G.

PLoS One. 2015 Dec 1;10(12):e0143504. doi: 10.1371/journal.pone.0143504. eCollection 2015.

12.

Novel 3-Substituted 7-Phenylpyrrolo[3,2-f]quinolin-9(6H)-ones as Single Entities with Multitarget Antiproliferative Activity.

Carta D, Bortolozzi R, Hamel E, Basso G, Moro S, Viola G, Ferlin MG.

J Med Chem. 2015 Oct 22;58(20):7991-8010. doi: 10.1021/acs.jmedchem.5b00805. Epub 2015 Oct 7.

13.

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.

Deganutti G, Cuzzolin A, Ciancetta A, Moro S.

Bioorg Med Chem. 2015 Jul 15;23(14):4065-71. doi: 10.1016/j.bmc.2015.03.039. Epub 2015 Mar 20.

PMID:
25868747
14.

Perturbation of fluid dynamics properties of water molecules during G protein-coupled receptor-ligand recognition: the human A2A adenosine receptor as a key study.

Sabbadin D, Ciancetta A, Moro S.

J Chem Inf Model. 2014 Oct 27;54(10):2846-55. doi: 10.1021/ci500397y. Epub 2014 Oct 6.

PMID:
25245783
15.

7-Amino-2-phenylpyrazolo[4,3-d]pyrimidine derivatives: structural investigations at the 5-position to target human A₁ and A(2A) adenosine receptors. Molecular modeling and pharmacological studies.

Squarcialupi L, Colotta V, Catarzi D, Varano F, Betti M, Varani K, Vincenzi F, Borea PA, Porta N, Ciancetta A, Moro S.

Eur J Med Chem. 2014 Sep 12;84:614-27. doi: 10.1016/j.ejmech.2014.07.060. Epub 2014 Jul 19.

PMID:
25063944
16.

Alternative quality assessment strategy to compare performances of GPCR-ligand docking protocols: the human adenosine A(2A) receptor as a case study.

Ciancetta A, Cuzzolin A, Moro S.

J Chem Inf Model. 2014 Aug 25;54(8):2243-54. doi: 10.1021/ci5002857. Epub 2014 Jul 31.

PMID:
25046649
17.

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 structure-activity relationship study.

Federico S, Ciancetta A, Porta N, Redenti S, Pastorin G, Cacciari B, Klotz KN, Moro S, Spalluto G.

J Med Chem. 2014 Jul 24;57(14):6210-25. doi: 10.1021/jm500752h. Epub 2014 Jul 11.

PMID:
24972108
18.

Supervised molecular dynamics (SuMD) as a helpful tool to depict GPCR-ligand recognition pathway in a nanosecond time scale.

Sabbadin D, Moro S.

J Chem Inf Model. 2014 Feb 24;54(2):372-6. doi: 10.1021/ci400766b. Epub 2014 Feb 3.

PMID:
24456045
19.

Bridging molecular docking to membrane molecular dynamics to investigate GPCR-ligand recognition: the human A₂A adenosine receptor as a key study.

Sabbadin D, Ciancetta A, Moro S.

J Chem Inf Model. 2014 Jan 27;54(1):169-83. doi: 10.1021/ci400532b. Epub 2014 Jan 8.

PMID:
24359090
20.

Revisiting a receptor-based pharmacophore hypothesis for human A(2A) adenosine receptor antagonists.

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.

J Chem Inf Model. 2013 Jul 22;53(7):1620-37. doi: 10.1021/ci300615u. Epub 2013 Jun 20.

PMID:
23705857

Supplemental Content

Loading ...
Support Center