The Molecular Modeling Section

 

Group Leader
Stefano Moro

 

Faculty

 

-

 

Lab Member 

Antonella Ciancetta (post-doc)

Mattia Sturlese (post-doc)

Giuseppe Deganutti (Ph.D. student)

Nicola Porta (Ph.D. student)


Lab webpage

http://mms.dsfarm.unipd.it

 

Scientific outline 

The Molecular Modeling Section (MMS) constitutes the interface among biological/pharmacological and chemical laboratories in our Department, adding its computational expertise as needed in organic synthesis, phytochemistry, biochemistry, molecular biology and pharmacology. In the spirit of the motto "interdisciplinarity is dialog" the aim of the MMS is to face medicinal chemistry and medical problems in collaboration with experts of the field...
not mixing our expertises, but summing them up.

Based on this spirit the main ongoing projects of the laboratory are the following:


 

  1. Inspecting GPCRs-ligand interaction using computational strategies.
  2. Computational approaches in discovery of novel of protein kinase inhibitors.
  3. Molecular dynamics simulations in structure-based drug discovery.
  4. Development of novel chemoinformatics tools for drug discovery.
  5. QSAR approaches in medicinal chemistry and environmental toxicology.

 

Publications:

 

Five recent publications:

1. 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)

2. 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)

 

3.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)

 

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

 

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

 

Five select publications (all career):

 

1. 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)

 

2. Pendin D, Tosetto J, Moss TJ, Andreazza C, Moro S, McNew JA, Daga A. "GTP-dependent packing of a three-helix bundle is required for atlastin-mediated fusion."Proc Natl Acad Sci U S A. 108, 16283-16288 (2011)

 

3. Dupont S, Mamidi A, Cordenonsi M, Montagner M, Zacchigna L, Adorno M, Martello G, Stinchfield MJ, Soligo S, Morsut L, Inui M, Modena N, Argenton F, Newfeld SJ, Moro S, Piccolo S. "FAM/USP9x, a deubiquitinating enzyme essential for TGFbeta signaling, controls Smad4 monoubiquitination." Cell 136, 123-135 (2009)

 

4. S. Moro, G. Spalluto, Z.-G. Gao, K. A. Jacobson “Progress in the pursuit of therapeutic adenosine receptor antagonists.” Med. Res. Rev. 26, 131-159 (2006) 

 

5. S. Moro, G. Spalluto, K. A. Jacobson “Recent development on computer aided engineering of GPCR ligands: the human AB3B adenosine receptors as an example.” Trends Pharmacol. Sci. 26, 44-51 (2005)