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Items: 1 to 20 of 36

1.

Supervised Molecular Dynamics (SuMD) Approaches in Drug Design.

Sabbadin D, Salmaso V, Sturlese M, Moro S.

Methods Mol Biol. 2018;1824:287-298. doi: 10.1007/978-1-4939-8630-9_17.

PMID:
30039414
2.

Binding mode of AIF(370-394) peptide to CypA: insights from NMR, label-free and molecular docking studies.

Farina B, Sturlese M, Mascanzoni F, Caporale A, Monti A, Di Sorbo G, Fattorusso R, Ruvo M, Doti N.

Biochem J. 2018 Jul 31;475(14):2377-2393. doi: 10.1042/BCJ20180177.

PMID:
29891613
3.

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.

Malvacio I, Cuzzolin A, Sturlese M, Vera DMA, Moyano EL, Moro S.

J Enzyme Inhib Med Chem. 2017 Dec;33(1):171-183. doi: 10.1080/14756366.2017.1404592.

4.

Targeting tubulin polymerization by novel 7-aryl-pyrroloquinolinones: Synthesis, biological activity and SARs.

Bortolozzi R, Mattiuzzo E, Dal Pra M, Sturlese M, Moro S, Hamel E, Carta D, Viola G, Ferlin MG.

Eur J Med Chem. 2018 Jan 1;143:244-258. doi: 10.1016/j.ejmech.2017.11.038. Epub 2017 Nov 20.

PMID:
29197729
5.

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
6.

Polyamine-Based Thiols in Trypanosomatids: Evolution, Protein Structural Adaptations, and Biological Functions.

Manta B, Bonilla M, Fiestas L, Sturlese M, Salinas G, Bellanda M, Comini MA.

Antioxid Redox Signal. 2018 Feb 20;28(6):463-486. doi: 10.1089/ars.2017.7133. Epub 2017 Nov 27.

PMID:
29048199
7.

Sulfonamido-derivatives of unsubstituted carbazoles as BACE1 inhibitors.

Bertini S, Ghilardi E, Asso V, Minutolo F, Rapposelli S, Digiacomo M, Saccomanni G, Salmaso V, Sturlese M, Moro S, Macchia M, Manera C.

Bioorg Med Chem Lett. 2017 Nov 1;27(21):4812-4816. doi: 10.1016/j.bmcl.2017.09.058. Epub 2017 Sep 28.

PMID:
28993050
8.

Combining self- and cross-docking as benchmark tools: the performance of DockBench in the D3R Grand Challenge 2.

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

J Comput Aided Mol Des. 2018 Jan;32(1):251-264. doi: 10.1007/s10822-017-0051-4. Epub 2017 Aug 24.

PMID:
28840418
9.

Exploring Protein-Peptide Recognition Pathways Using a Supervised Molecular Dynamics Approach.

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

Structure. 2017 Apr 4;25(4):655-662.e2. doi: 10.1016/j.str.2017.02.009. Epub 2017 Mar 16.

10.

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.

11.

Synthesis, structure-activity relationships and biological evaluation of 7-phenyl-pyrroloquinolinone 3-amide derivatives as potent antimitotic agents.

Carta D, Bortolozzi R, Sturlese M, Salmaso V, Hamel E, Basso G, Calderan L, Quintieri L, Moro S, Viola G, Ferlin MG.

Eur J Med Chem. 2017 Feb 15;127:643-660. doi: 10.1016/j.ejmech.2016.10.026. Epub 2016 Oct 21.

12.

DockBench as docking selector tool: the lesson learned from D3R Grand Challenge 2015.

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

J Comput Aided Mol Des. 2016 Sep;30(9):773-789. Epub 2016 Sep 16.

PMID:
27638810
13.

A molecular dynamics strategy for CSαβ peptides disulfide-assisted model refinement.

Franzoi M, Sturlese M, Bellanda M, Mammi S.

J Biomol Struct Dyn. 2017 Sep;35(12):2736-2744. doi: 10.1080/07391102.2016.1231081. Epub 2016 Sep 27.

PMID:
27581488
14.

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
15.

NMR-Assisted Molecular Docking Methodologies.

Sturlese M, Bellanda M, Moro S.

Mol Inform. 2015 Aug;34(8):513-25. doi: 10.1002/minf.201500012. Epub 2015 Jun 19. Review.

PMID:
27490497
16.

In Silico 3D Modeling of Binding Activities.

Moro S, Sturlese M, Ciancetta A, Floris M.

Methods Mol Biol. 2016;1425:23-35. doi: 10.1007/978-1-4939-3609-0_2.

PMID:
27311460
17.

FRET-Protease-Coupled Peptidyl-Prolyl cis-trans Isomerase Assay: New Internally Quenched Fluorogenic Substrates for High-Throughput Screening.

Caporale A, Mascanzoni F, Farina B, Sturlese M, Di Sorbo G, Fattorusso R, Ruvo M, Doti N.

J Biomol Screen. 2016 Aug;21(7):701-12. doi: 10.1177/1087057116650402. Epub 2016 May 16.

PMID:
27185744
18.

Deciphering the Complexity of Ligand-Protein Recognition Pathways Using Supervised Molecular Dynamics (SuMD) Simulations.

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

J Chem Inf Model. 2016 Apr 25;56(4):687-705. doi: 10.1021/acs.jcim.5b00702. Epub 2016 Apr 14.

PMID:
27019343
19.

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.

20.

1H, 13C and 15N resonance assignment of the cytosolic dithiol glutaredoxin 1 from the pathogen Trypanosoma brucei.

Stefani M, Sturlese M, Manta B, Löhr F, Mammi S, Comini M, Bellanda M.

Biomol NMR Assign. 2016 Apr;10(1):85-8. doi: 10.1007/s12104-015-9643-x. Epub 2015 Sep 19.

PMID:
26386962

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