Publications

For the complete list of publications check PubMed

Selected Publications

Chem4Telos Papers

A balance between elongation and trimming regulates telomere stability in stem cells. Rivera T, Haggblom C, Cosconati S, Karlseder J. Nat Struct Mol Biol. 2016. doi: 10.1038/nsmb.3335.

Lead Discovery of Dual G-Quadruplex Stabilizers and Poly(ADP-ribose) Polymerases (PARPs) Inhibitors: A New Avenue in Anticancer Treatment. Salvati E, Botta L, Amato J, Di Leva FS, Zizza P, Gioiello A, Pagano B, Graziani G, Tarsounas M, Randazzo A, Novellino E, Biroccio A, Cosconati S (corr. author). J Med Chem. 2017 . doi: 10.1021/acs.jmedchem.6b01563.

Shading the TRF2 recruiting function: A new horizon in drug development. Di Maro S, Zizza P, Salvati E, De Luca V, Capasso C, Fotticchia I, Pagano B, Marinelli L, Gilson E, Novellino E, Cosconati S (corr. author), Biroccio A. J Am Chem Soc. 2014, 136, 16708-11.

Virtual Screening and Lead Optimization Papers

PyRMD: A New Fully Automated AI-Powered Ligand-Based Virtual Screening Tool. Amendola G, Cosconati S. J Chem Inf Model. 2021 Jul 16. doi: 10.1021/acs.jcim.1c00653.

Lead Discovery of SARS-CoV-2 Main Protease Inhibitors through Covalent Docking-Based Virtual Screening. Amendola G, Ettari R, Previti S, Di Chio C, Messere A, Di Maro S, Hammerschmidt SJ, Zimmer C, Zimmermann RA, Schirmeister T, Zappalà M, Cosconati S. J Chem Inf Model. 2021 Apr 26;61(4):2062-2073. doi: 10.1021/acs.jcim.1c00184.

Unbinding of Translocator Protein 18 kDa (TSPO) Ligands: From in Vitro Residence Time to in Vivo Efficacy via in Silico Simulations. Bruno A, Barresi E, Simola N, Da Pozzo E, Costa B, Novellino E, Da Settimo F, Martini C, Taliani S, Cosconati S (corr. author). ACS Chem Neurosci. 2019 Jul 3. doi: 10.1021/acschemneuro.9b00300.

Discovery of Pyrido[3',2':5,6]thiopyrano[4,3-d]pyrimidine-Based Antiproliferative Multikinase Inhibitors. Salerno S, Barresi E, García-Argáez AN, Taliani S, Simorini F, Amendola G, Tomassi S, Cosconati S (corr. author), Novellino E, Da Settimo F, Marini AM, Dalla Via L. ACS Med Chem Lett. 2019 Jan 17;10(4):457-462. doi: 10.1021/acsmedchemlett.8b00499.

New insights in the structure-activity relationships of 2-phenylamino-substituted benzothiopyrano[4,3-d]pyrimidines as kinase inhibitors. Salerno S, García-Argáez AN, Barresi E, Taliani S, Simorini F, La Motta C, Amendola G, Tomassi S, Cosconati S (corr. author) S, Novellino E, Da Settimo F, Marini AM, Via LD. Eur J Med Chem. 2018 Apr 25;150:446-456. doi: 10.1016/j.ejmech.2018.03.013.

Dual MET and SMO negative modulators overcome resistance to EGFR inhibitors in human non-small cell lung cancer. Morgillo F, Amendola G, Della Corte CM, Giacomelli C, Botta L, Di Maro S, Messere A, Ciaramella V, Taliani S, Marinelli L, Trincavelli ML, Martini C, Novellino E, Ciardiello F, Cosconati S (corr. author). J Med Chem. 2017, ASAP. doi: 10.1021/acs.jmedchem.7b00794

Best Matching Protein Conformations and Docking Programs for a Virtual Screening Campaign Against SMO Receptor. Amendola G, Di Maio D, La Pietra V, Cosconati S (corr. author). Mol Inf 2016, 35, 340-349.

Di Leva FS, Zizza P, Cingolani C, D'Angelo C, Pagano B, Amato J, Salvati E, Sissi C, Pinato O, Marinelli L, Cavalli A, Cosconati S, Novellino E, Randazzo A, Biroccio A. Exploring the chemical space of G-quadruplex binders: discovery of a novel chemotype targeting the human telomeric sequence. J Med Chem. 2013, 56, 9646-54.a

Cosconati S, Rizzo A, Trotta R, Pagano B, Iachettini S, De Tito S, Lauri I, Fotticchia I, Giustiniano M, Marinelli L, Giancola C, Novellino E, Biroccio A, Randazzo A. Shooting for selective druglike G-quadruplex binders: evidence for telomeric DNA damage and tumor cell death. J Med Chem. 2012, 55, 9785-92.

Cosconati S, Marinelli L, Di Leva FS, La Pietra V, De Simone A, Mancini F, Andrisano V, Novellino E, Goodsell DS, Olson AJ. Protein flexibility in virtual screening: the BACE-1 case study. J Chem Inf Model. 2012, 52, 2697-704.

Sartini S, Cosconati S, Marinelli L, Barresi E, Di Maro S, Simorini F, Taliani S, Salerno S, Marini AM, Da Settimo F, Novellino E, La Motta C. Benzofuroxane derivatives as multi-effective agents for the treatment of cardiovascular diabetic complications. Synthesis, functional evaluation, and molecular modeling studies. J Med Chem. 2012, 55, 10523-31.

Virtual Screening with AutoDock: Theory and Practice. Cosconati S, Forli S, Perryman AL, Harris R, Goodsell DS, Olson AJ. Expert Opin Drug Discov. 2010, 5, 597-607.

Cosconati S, Marinelli L, Trotta R, Virno A, De Tito S, Romagnoli R, Pagano B, Limongelli V, Giancola C, Baraldi PG, Mayol L, Novellino E, Randazzo A. Structural and conformational requisites in DNA quadruplex groove binding: another piece to the puzzle. J Am Chem Soc. 2010, 132, 6425-33.

Tandem Application of Virtual Screening and NMR Experiments in the Discovery of Brand New DNA Quadruplex Groove Binders. Cosconati, S; Marinelli, L; Trotta, R; Virno, A; Mayol, L; Novellino, E; Olson, AJ; Randazzo, A. J. Am. Chem. Soc. 2009, 131, 16336-16337.

Cosconati S, Marinelli L, La Motta C, Sartini S, Da Settimo F, Olson AJ, Novellino E. Pursuing aldose reductase inhibitors through in situ cross-docking and similarity-based virtual screening. J Med Chem. 2009, 52, 5578-81.

Cosconati S, Hong JA, Novellino E, Carroll KS, Goodsell DS, Olson AJ. Structure-based virtual screening and biological evaluation of Mycobacterium tuberculosis adenosine 5'-phosphosulfate reductase inhibitors. J Med Chem. 2008, 51, 6627-30.

Peptide Design and Synthesis Papers

Demmer O, Frank AO, Hagn F, Schottelius M, Marinelli L, Cosconati S, Brack-Werner R, Kremb S, Wester HJ, Kessler H. A conformationally frozen peptoid boosts CXCR4 affinity and anti-HIV activity. Angew Chem Int Ed Engl. 2012, 51, 8110-3.

Mas-Moruno C, Beck JG, Doedens L, Frank AO, Marinelli L, Cosconati S, Novellino E, Kessler H. Increasing αvβ3 selectivity of the anti-angiogenic drug cilengitide by N-methylation. Angew Chem Int Ed Engl. 2011, 50, 9496-500.

Frank AO, Otto E, Mas-Moruno C, Schiller HB, Marinelli L, Cosconati S, Bochen A, Vossmeyer D, Zahn G, Stragies R, Novellino E, Kessler H. Conformational control of integrin-subtype selectivity in isoDGR peptide motifs: a biological switch. Angew Chem Int Ed Engl. 2010, 49, 9278-81.

Demmer O, Dijkgraaf I, Schumacher U, Marinelli L, Cosconati S, Gourni E, Wester HJ, Kessler H. Design, synthesis, and functionalization of dimeric peptides targeting chemokine receptor CXCR4. J Med Chem. 2011, 54, 7648-62.