Vitale Rosa Maria

Vitale Rosa Maria

    • Researchers
  • 06 Novembre 2018
  • 1047


Profile: Researcher

Office location: Naples

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Work phone #: 081-8675316


2007- present Permanent Researcher at Biomolecular Chemistry Institute (ICB), National Research Council (C.N.R.), Italy

2005-2007 Researcher TD art. 23 at Biostructure and Bioimaging Institute (IBB), National Research Council (C.N.R.), Italy

2004-2005 Researcher TD art. 15 at Biostructure and Bioimaging Institute (IBB), National Research Council (C.N.R.), Italy

2003-2004 Research activity at Biostructure and Bioimaging Institute (IBB), National Research Council (C.N.R.), Italy

2002-2003 Research activity at Telethon lab of Prof Francesca Fanelli, University of Modena and Reggio Emilia

1999 Research Activity at Computational Chemistry lab of Prof Pier Giuseppe De Benedetti,, University of Modena and Reggio Emilia.

1998-1999 Research activity at Computational Chemistry lab of Prof Carlo Pedone, University “Federico II”of Naples

1998-2003 PhD in “Design and use of molecules of biotechnological interest” Faculty of Environmental Sciences, II University of Naples (Unicampania)

1997-2000/2003-2004 Post-graduated Specialization degree in “Biotechnological Application” with highest mark and honors

1997 Master Degree in Chemistry and Pharmaceutical Technology- Faculty of Pharmacy, University of Naples “Federico II” with highest mark and honors



Computational chemistry, particularly oriented to molecular modeling of proteic systems and their complexes, structural determination of bioactive molecules from NMR data, drug design and molecular simulations of biomolecular systems.

The main goal is the comprehension at atomistic level of the mechanisms regulating the molecular recognition in the ligand-protein interactions, where ligand can be both small, organic or peptidic molecules, and proteins or DNA.

Presently, the research activity is mainly focused on the: 1) identification of novel ligands from natural sources for molecular targets of pharmacological interest by docking-based virtual screenings plus molecular dynamics simulations, and/or ligand-based chemoinformatic approaches, 2) repositioning of already approved drugs, 3) determination of structure-activity relationships for series of structurally- or functionally-related compounds

Major publications

  1. Vitale RM, D'Aniello E, Gorbi S, Martella A, Silvestri C, Giuliani ML, Fellous T, Gentile A, Carbone M, Cutignano A, Grauso L, Magliozzi L, Polese G, D'Aniello B, Defranoux F, Felline S, Terlizzi A, Calignano A, Regoli F, Di Marzo V, Amodeo P, Mollo E. Fishing for targets of alien metabolites: a novel PPAR agonist from a marine pest. Mar. Drugs 2018, 16(11), 431; 
  2. Ligresti A, Silvestri C, Vitale RM, Martos J, Piscitelli F, Wang J, Allarà M, Carling R, Luongo L, Guida F, Illiano A, Amoresano A, Maione S, Amodeo P, Woodward D, Di Marzo V, Marino G. FAAH-catalyzed C-C bond cleavage of a new multi-target analgesic drug. ACS Chem Neurosci. 2018 Sep 18. doi: 10.1021/acschemneuro.8b00315. 
  3. Schiano Moriello A, López Chinarro S, Novo Fernández O, Eras J, Amodeo P, Canela-Garayoa R, Vitale RM*, Di Marzo V, De Petrocellis L.* Elongation of the Hydrophobic Chain as a Molecular Switch: Discovery of Capsaicin Derivatives and Endogenous Lipids as Potent Transient Receptor Potential Vanilloid Channel 2 Antagonists. J Med Chem. 2018 Sep 27;61(18):8255-8281. doi: 10.1021/acs.jmedchem.8b00734. Epub 2018 Sep 14.* Co-corresponding authors 
  4. Ruzza P*, Vitale RM*, Hussain R, Montini A, Honisch C, Pozzebon A, Hughes CS, Biondi B, Amodeo P, Sechi G, Siligardi G. Chaperone-like effect of ceftriaxone on HEWL aggregation: A spectroscopic and computational study. Biochim Biophys Acta Gen Subj. 2018 Jun;1862(6):1317-1326. doi: 10.1016/j.bbagen.2018.02.014. Epub 2018 Mar 7. *equally contributing authors 
  5. Vitale RM, Rispoli V, Desiderio D, Sgammato R, Thellung S, Canale C, Vassalli M, Carbone M, Ciavatta ML, Mollo E, Felicità V, Arcone R, Gavagnin Capoggiani M, Masullo M, Florio T, Amodeo P. In Silico Identification and Experimental Validation of Novel Anti-Alzheimer's Multitargeted Ligands from a Marine Source Featuring a "2-Aminoimidazole plus Aromatic Group" Scaffold. ACS Chem Neurosci. 2018 Jun 20;9(6):1290-1303. doi: 10.1021/acschemneuro.7b00416. Epub 2018 Mar 7. 
  6. Vitale RM, Antenucci, L; Gavagnin M, Raimo G, Amodeo P. Structure-activity relationships of fraxamoside as an unusual xanthine oxidase inhibitor. J. Enzyme Inhib. Med. Chem. 32 2017;32( 1) : 345-354 
  7. Maccari R*, Vitale RM*, Ottanà R, Rocchiccioli M, Marrazzo A, Cardile V, Graziano AC, Amodeo P, Mura U, Del Corso A. Structure-activity relationships and molecular modelling of new 5-arylidene-4-thiazolidinone derivatives as aldose reductase inhibitors and potential anti-inflammatory agents.Eur J Med Chem. 2014 Jun 23;81:1-14. doi: 10.1016/j.ejmech. *equally contributing authors 
  8. Vitale RM, Gatti M, Carbone M, Barbieri F, Felicità V, Gavagnin M, Florio T, Amodeo P. Minimalist hybrid ligand/receptor-based pharmacophore model for CXCR4 applied to a small-library of marine natural products led to the identification of phidianidine a as a new CXCR4 ligand exhibiting antagonist activity. ACS Chem Biol. 2013 Dec 20;8(12):2762-70. doi: 10.1021/cb400521b 
  9. Portella L, Vitale RM, De Luca S, D'Alterio C, Ieranò C, Napolitano M, Riccio A, Polimeno MN, Monfregola L, Barbieri A, Luciano A, Ciarmiello A, Arra C, Castello G, Amodeo P, Scala S.Preclinical development of a novel class of CXCR4 antagonist impairing solid tumors growth and metastases.PLoS One. 2013 Sep 13;8(9):e74548. doi: 10.1371/journal.pone.0074548. ECollection 2013
  10. Alterio V, Vitale RM, Monti SM, Pedone C, Scozzafava A, Cecchi A, De Simone G, Supuran CT. Carbonic anhydrase inhibitors: X-ray and molecular modeling study for the interaction of a fluorescent antitumor sulfonamide with isozyme II and IX. J Am Chem Soc. 2006 Jun 28;128(25):8329-35


Computational chemistry, drug design, molecular modeling, molecular docking, dynamics simulations , in silico screening, target fishing, SAR, chemoinformatics