Mu.Ta.Lig - COST ACTION CA15135


14 June 2016


General information

Name: Anna
Surname: Artese
Cell phone number with international prefix: +39 3384068923
Country: Italy
Affiliation: Department of Health Sciences, University “Magna Graecia” of Catanzaro
Gender: F X M
Year of the PhD title: 2008
Personal web page: http://
Previous COST participation: No X Yes


List of 10 selected publications within last 5 years

1. Alcaro S, Costa G, Distinto S, Moraca F, Ortuso F, Parrotta L, Artese A. The polymorphisms of DNA G-quadruplex investigated by docking experiments with telomestatin enantiomers. Curr Pharm Des. 2012, 18, 1873-1879.
2. Cento V, Mirabelli C, Salpini R, Dimonte S, Artese A, Costa G, Mercurio F, Svicher V, Parrotta L, Bertoli A, Ciotti M, Di Paolo D, Sarrecchia C, Andreoni M, Alcaro S, Angelico M, Perno CF, Ceccherini-Silberstein F. HCV genotypes are differently prone to the development of resistance to linear and macrocyclic protease inhibitors. PLoS One 2012, 7, e39652.
3. Alcaro S, Musetti C, Distinto S, Casatti M, Zagotto G, Artese A, Parrotta L, Moraca F, Costa G, Ortuso F, Maccioni E, Sissi C. Identification and characterization of new DNA G-quadruplex binders selected by a combination of ligand and structure-based virtual screening approaches. J Med Chem. 2013, 56, 843-855.
4. Alteri C, Artese A, Beheydt G, Santoro MM, Costa G, Parrotta L, Bertoli A, Gori C, Orchi N, Girardi E, Antinori A, Alcaro S, d’Arminio Monforte A, Theys K, Vandamme AM, Ceccherini-Silberstein F, Svicher V, Perno CF. Structural modifications induced by specific HIV-1 protease-compensatory mutations have an impact on the virological response to a first-line lopinavir/ritonavir-containing regimen. J Antimicrob Chemother. 2013, 68, 2205-2209.
5. Percivalle C, Sissi C, Greco ML, Musetti C, Mariani A, Artese A, Costa G, Perrore ML, Alcaro S, Freccero M. Aryl ethynyl anthraquinones: a useful platform for targeting telomeric G-quadruplex structures. Org Biomol Chem. 2014, 12, 3744-3754.
6. Malet I, Gimferrer Arriaga L, Artese A, Costa G, Parrotta L, Alcaro S, Delelis O, Tmeizeh A, Katlama C, Valantin MA, Ceccherini-Silberstein F, Calvez V, Marcelin AG. New raltegravir resistance pathways induce broad cross-resistance to all currently used integrase inhibitors. J Antimicrob Chemother. 2014, 69, 2118-2122.
7. Meleddu R, Distinto S, Corona A, Bianco G, Cannas V, Esposito F, Artese A, Alcaro S, Matyus P, Bogdan D, Cottiglia F, Tramontano E, Maccioni E. (3Z)-3-(2-[4-(aryl)-1,3-thiazol-2-yl]hydrazin-1-ylidene)-2,3-dihydro-1H-indol-2-one derivatives as dual inhibitors of HIV-1 reverse transcriptase. Eur J Med Chem. 2015, 93, 452-460.
8. Surdo M, Alteri C, Puertas MC, Saccomandi P, Parrotta L, Swenson L, Chapman D, Costa G, Artese A, Balestra E, Aquaro S, Alcaro S, Lewis M, Clotet B, Harrigan R, Valdez H, Svicher V, Perno CF, Martinez-Picado J, Ceccherini-Silberstein F. Effect of maraviroc on non-R5 tropic HIV-1: refined analysis of subjects from the phase IIb study A4001029. Clin Microbiol Infect. 2015, 21, 103.e1-6.
9. Rocca R, Costa G, Artese A, Parrotta L, Ortuso F, Maccioni E, Pinato O, Greco ML, Sissi C, Alcaro S, Distinto S, Moraca F. Hit Identification of a Novel Dual Binder for h-telo/c-myc G-Quadruplex by a Combination of Pharmacophore Structure-Based Virtual Screening and Docking Refinement. ChemMedChem. 2016 [Epub ahead of print].
10. Aiello F, Badolato M, Pessina F, Sticozzi C, Maestrini V, Aldinucci C, Luongo L, Guida F, Ligresti A, Artese A, Allarà M, Costa G, Frosini M, Schiano Moriello A, De Petrocellis L, Valacchi G, Alcaro S, Maione S, Di Marzo V, Corelli F, Brizzi A. Design and Synthesis of New Transient Receptor Potential Vanilloid Type-1 (TRPV1) Channel Modulators: Identification, Molecular Modeling Analysis, and Pharmacological Characterization of the N-(4-Hydroxy-3-methoxybenzyl)-4-(thiophen-2-yl)butanamide, a Small Molecule Endowed with Agonist TRPV1 Activity and Protective Effects against Oxidative Stress. ACS Chem Neurosci. 2016 [Epub ahead of print].


Main skills and expertise (up to 5)

1. Drug design
2. Molecular modeling
3. Molecular dynamics
4. Virtual screening
5. Pharmacophore modeling


Main equipment/facilities available in the participants’ lab (up to 5)

1. HPC linux-cluster based on 368 CPUs.
2. Workstations with multiple CPUs and GPUs equipped with software for molecular modeling simulations and results visualization, such as: MacroModel, Glide, Prime, QSite, Phase, Desmond, AutoDock, FLAP, GROMACS, InstantJChem, LigandScout, GRID, NAMD, VMD, PyMol.



Short personal activity proposal for the COST Action CA15135 (max 1000 characters)

Starting from large chemical databases generated by WG3, my proposal is based on the molecular recognition among itemized ligands and different antiviral and anticancer targets by means of high-performing computational tools. Specifically, HIV-1 and HCV enzymes, such as polymerase and protease, could be screened in order to identify the most interesting multiple ligands. Moreover, several kinases involved in cancer cells proliferation could be analyzed through ligand- and structure-based approaches, such as Glide, AutoDock, FLAP, LigandScout and GBPM. In both applications, the best candidates could be submitted to molecular dynamics simulations in order to investigate the stability and the thermodynamics profiles of the complexes

Finally, a consensus analysis with comparative methods could define the priorities on the poly-pharmacodynamics properties.



Work Group preference: score from 1 (preferred) to 4 (not preferred)

Work Group of the CA15135 COST Action Score
WG1: Development of new chemical entities 4
WG2: Selection of biological targets and assessment of biological data 3
WG3: Development of chemical databases 2
WG4: Development of Computational methods for multiple ligand design and discovery 1