Mariagrazia Fortino

     Dipartimento di Chimica e Scienze Geologiche

Universita' di Modena e Reggio Emilia

Via G. Campi 103, 41125, Modena

Email: mariagrazia.fortino@gmail.com; mfortino@unimore.it

I Education

December  22, 2016: Abilitation for the chemistry profession at Universita’ della Calabria, Cosenza (Italy).

December 11, 2015: PhD in Inorganic Metodology at Universita’ della Calabria, Cosenza (Italy). Thesis title: Theoretical investigation of Bioinorganic compounds: biomimetic catalysts and metal-mediated mismatched DNA base-pairs (supervisor prof. Nino Russo)

October 5, 2012: Master’s degree in Chemistry at Universita’ della Calabria, Cosenza (Italy). Evaluation 110/110 with honors. Thesis title: Interazioni tra nucleobasi mediate da metalli: strutture e proprieta’ (supervisor prof. Nino Russo)

December 14, 2010: Bachelor’s degree in Chemistry at Universita’ della Calabria, Cosenza (Italy). Evaluation: 110/110. Thesis title: Complessi curcuminoidi di Z n(I I ): problemi e promesse. (supervisor prof. Daniela Pucci)

July, 2007: Scientific secondary school at Liceo Scientifico Statale G. Scorza di Cosenza. Evaluation 100/100

November, 2006: Trinity Grade 8 at Trinity College, London, UK

July, 2005: Preliminary English Test at University of Cambridge, Cambridge, UK

July, 2004: Key English Test at University of Cambridge, Cambridge, UK

II Academic experience

June 16, 2017–present: Postdoc at Universita’ di Modena e Reggio Emilia, Modena (Italy).

Research Object: Theoretical investigation of spectroscopic properties of organic molecules used in photovoltaic hybrid cells (supervisor prof. Alfonso Pedone)

I I I Teaching activities

October 2016 – March 2017: Teacher of general chemistry - Dipartimento di chimica e tecnologie chimiche, Universita’ della Calabria, Cosenza (Italy)

October 2016 – September 2017: Teacher of general and inorganic chemistry - Dipartimento di chimica e tecnologie chimiche, Universita’ della Calabria, Cosenza (Italy)

Ottobre 2014 – Dicembre 2014 : Teacher of organic chemistry and laboratory - Dipartimento di Chimica e Tecnologie Chimiche, Universita’ della Calabria, Cosenza (Italy)

IV Laboratory and Experimental activities

Ottobre 2013 – Aprile 2014: PhD student at Institute for biocomplexity and informatics and Department of Chemistry, University of Calgary, Alberta (Canada). Research line: Computational study of reaction mechanisms for new biomimetic compounds (supervisor prof. Nino Russo and co-supervisor prof. Dennis R. H. Salahub)

May 2012 – October 2012 : Master’s graduand at theoretical and computational chemistry laboratory, Dipartimento di Chimica e Tecnologie Chimiche- Universita’ della Calabria, Cosenza (Italy). Research line: Theoretical and computational investigation of interactions between DNA nucleobases and transition metals (Supervisor Prof. Nino Russo)

July 2010 – December 2010 : Bachelor’s graduand at Inorganic Chemistry Laboratory, Dipartimento di Chimica e Tecnologie Chimiche, Universita’ della Calabria, Cosenza (Italy). Research line:Synthesis of organometallic compunds containing Zn(II) and curcumin and their characterization using IR, NMR, UV-vis, XR technics, (Supervisor Prof. Daniela Pucci)

V Research activity

During the training period carried out for the bachelor’s degree, the research activity had its main focus on the organometallic synthesis of new complexes containing Zn(II) coordinated by curcumin molecules. The individuation of these new complexes having a biological element as metal centre and organic molecules as ligands had as objective the indentification of new adducts with anticancer activity. In this way, i have obtained interesting expertises not only on experimental inorganic synthesis but also on characterization tecniques such as IR, UV-vis, X-ray and NMR spectroscopy. The research activity carried out during the training period for the master’s degree dealt with theoretical and computational chemistry maintaining as research line the biological chemistry. Quantum mechanic (QM) methods, based on the density functional theory (DFT) was used to investigate the structural and electronic properties of new systems, used in nanotechnology, having DNA base pairs interacting with Ag(I) metal ion. The research line carried out during the PhD period had its main focus on the working mechanism followed by some biomimetic catalysts, for wich both the regioselectivity factor and experimental activity was rationalized, and on the study of energetic and structural properties of novel designed biological systems. The biomimetic catalysts and the new bio-modified systems that was investigated can be divided into three categories:

• • Naphthyl-based compounds characterized by the presence ofe selenium, sulphur or tellurium atoms, as mimics of iodothyronine deiodinase enzymes (IDs) involved in the activation and inactivation of thyroid hormones.

  • Monooxomolybdemum (IV) complexes as redox biomimetic models of trimethylamine-N-oxide reductase (TMAOR) anzyme.

• DNA duplex containing metal-mediates mismatched base pairs.

QM methods based on DFT was used aiming at revealing the main features of each bio-inspired model.

Currently I am still performing QM investigation using DFT approach but on new research objects. Indeed, during the postdoc experience the research line has its main focus on the spectroscopic properties of some styryl modified bodipy molecules that can be used in photovoltaic hybrid cells. The research activity is supported by publications on international journals.

VI Publications

• 1. Chalcogen substitution in a series of naphtyl-based iodothyronine deiodinase mimetics. A contribution of theoretical investigations to the elucidation of the role played by halogen bond, M. Fortino, T. Marino, N. Russo and E. Sicilia, work in progress, to be submitted to Journal of Catalysis.

  2. A DFT investigation of a bulky biomimetic model catalyzing the 5’-outer ring deiodination of thyroxine, M. Fortino, T. Marino,N. Russo, E. Sicilia J Mol Model, 2016, 22, 287.

  3. Mechanistic investigation of the reduction of trimethylamine-N-oxide catalysed by biomimetic molybdenum enzyme models”, M. Fortino, T. Marino, N. Russo and E. Sicilia, Physical Chemistry Chemical Physics, 2016, 18 8428-8436.

  4. Theoretical Study of Silver-Ion-Mediated Base Pairs: The Case of C-Ag-C and C-Ag-A Systems”, M. Fortino, T. Marino and N. Russo, J. Phys. Chem. A, 2015, 119, 5153-5157.

  5. Mechanism of Thyroxine Deiodination by Naphtyl-Based Iodothyronine Deiodinase Mimics and the Halogen Bonding Role: A DFT Investigation”, M. Fortino, T. Marino, N. Russo, E. Sicilia, Chem. Eur. J., 2015, 21 8554-8560.

VII Presentations

• • Vibrationally resolved electronic spectra of styryl-substituted bodipys: benchmark of new computational protocols for the simulation, ERC AdG-Barone DREAMS:Final Meeting “Advances in computational modelling: from isolated molecules to soft matter“, Pisa (I), December 2017

  • Mechanism of Thyroxine Deiodination by Naphtyl-Based Iodothyronine Deiodinase Mimics and the Halogen Bonding Role: A DFT Investigation, 7th International theoretical biophysics symposium TheoBio, Cagliari (Italy), 2015

  • Computational study of thyroid hormones deiodination by bio-inspired iodothyronine deiodinase complexes, XXV congresso nazionale della Societa’ Chimica Italiana, Cosenza (Italy), 2014

  • Seminario: Selenium Naphtyl-Based compounds as mimics of Iodothyronine Deiodinase enzymes, University of Calgary, Calgary - AB (Canada), 2013