Recent Publications

2016

• Beato, C., Pecchini, C., Cocconcelli, C., Campanini, B., Marchetti, M., Pieroni, M., Mozzarelli, A., Costantino, G.
  Cyclopropane derivatives as potential human serine racemase inhibitors: Unveiling novel insights into a difficult target. (2016) J. Enz. Inhib. Med. Chem., 31, 645-652.
  DOI: 10.3109/14756366.2015.1057720
• Annunziato, G., Pieroni, M., Benoni, R., Campanini, B., Pertinhez, T.A., Pecchini, C., Bruno, A., Magalhães, J., Bettati, S., Franko, N., Mozzarelli, A., Costantino, G.
  Cyclopropane-1,2-dicarboxylic acids as new tools for the biophysical investigation of O-acetylserine sulfhydrylases by fluorimetric methods and saturation transfer difference (STD) NMR. (2016) J. Enz. Inhib. Med. Chem., 31, 78-87.
  DOI: 10.1080/14756366.2016.1218486
• Costa, S.S., Lopes, E, Azzali, E., Machado, D., Coelho, T., Da Silva, P.E.A., Viveiros, M., Pieroni, M., Couto, I.
  An Experimental Model for the Rapid Screening of Compounds with Potential Use Against Mycobacteria. (2016) Assay Drug. Dev. Technol., 14, 524-534.
  DOI: 10.1089/adt.2016.752
• Bruno, A., Aiello, F., Costantino, G., Radi, M.
  Homology Modeling, Validation and Dynamics of the G Protein-Coupled Estrogen Receptor 1 (GPER-1) (2016) Mol. Inf., in press
  DOI: 10.1002/minf.201501024
• Annunziato G, Angeli A, D'Alba F, Bruno A, Pieroni M, Vullo D, De Luca V, Capasso C, Supuran CT, Costantino G.
  Discovery of New Potential Anti-Infective Compounds Based on Carbonic Anhydrase Inhibitors by Rational Target-Focused Repurposing Approaches. (2016) ChemMedChem, in press
  DOI: 10.1002/cmdc.201600180
• Vucicevic J., Srdic-Rajic T., Pieroni M., Laurila J.M.M., Perovic V., Tassini S., Azzali E., Costantino G., Glisic S., Agbaba D., Scheinin M., Nikolic K., Radi M., Veljkovic N.
  A Combined Ligand- and Structure-Based approach for the identification of rilmenidine-like compounds which synergize the antitumor effects of doxorubicin (2016) Bioorg. Med. Chem., 24, 3174-3183.
  DOI: 10.1016/j.bmc.2016.05.043
• Radi M, Schneider R, Fallacara AL, Botta L, Crespan E, Tintori C, Maga G, Kissova M, Calgani A, Richters A, Musumeci F, Rauh D, Schenone S.
  A cascade screening approach for the identification of Bcr-Abl myristate pocket binders active against wild type and T315I mutant. (2016) Bioorg. Med. Chem. Lett., 26, 3436-3440.
  DOI: 10.1016/j.bmcl.2016.06.051
• Scalacci N., Pelloja C., Radi M., Castagnolo D.
  Microwave assisted domino reactions of propargylamines with isothiocyanates: selective synthesis of 2-aminothiazoles and 2-amino-4-methylenethiazolines (2016) Synlett, 27, 1883-1887.
  DOI: 10.1055/s-0035-1561985
• Vincetti P., Brianza A., Scalacci N., Costantino G., Castagnolo D., Radi, M.
  A microwave-assisted multicomponent protocol for the synthesis of benzofuran-2-carboxamides (2016) Tetrahedron Lett., 57, 1464-1467.
  DOI: 10.1016/j.tetlet.2016.02.068
• Tassini S., Castagnolo D., Scalacci N., Kissova M., Armijos-Rivera J.I., Giagnorio F., Maga G., Costantino G., Crespan E. and Radi M.
  A multicomponent pharmacophore fragment-decoration approach to identify selective LRRK2-targeting probes (2016) Med. Chem. Commun., 7, 484-494.
  DOI: 10.1039/C5MD00462D
• Pieroni M., Annunziato G., Beato C., Wouters R., Benoni R., Campanini B., Pertinhez T.A., Bettati S., Mozzarelli A., Costantino G.
  Rational Design, Synthesis, and Preliminary Structure-Activity Relationships of α-Substituted-2-Phenylcyclopropane Carboxylic Acids as Inhibitors of Salmonella typhimurium O-Acetylserine Sulfhydrylase (2016) J. Med. Chem., 59 (6), 2567-2578.
  DOI: 10.1021/acs.jmedchem.5b01775

2015

• Pieroni M., Tipparaju S. K., Synthesis of 7-Desmethyl Analogs of (+) and (−)-Huperzine A (2015) Heterocycles , In press
  DOI: 10.3987/COM-15-13322
• Magri A., Reilly R., Scalacci N., Radi M., Hunter M., Ripoll M., Patel AH., Castagnolo D., Rethinking the old antiviral drug moroxydine: Discovery of novel analogues as anti-hepatitis C virus (HCV) agents (2015) Bioorganic Medicinal Chemistry Letters , 25, 5372-5376.
  DOI: 10.1016/j.bmcl.2015.09.029
• Winglee K., Lun S., Pieroni M., Kozikowski A., Bishai W., Mutation of Rv2887, a marR-like gene, confers Mycobacterium tuberculosis resistance to an imidazopyridine-based agent (2015) Antimicrob Agents Chemother , 59 (11), 6873-6881 DOI: 10.1128/AAC.01341-15
• Pieroni M., Machado D., Azzali E., Santos Costa S., Couto I., Costantino G., Viveiros M., Rational Design and Synthesis of Thioridazine Analogues as Enhancers of the Antituberculosis Therapy (2015) Journal of Medicinal Chemistry , 58 (15), 5842-53 DOI: 10.1021/acs.jmedchem.5b00428
• Pieroni M., Wan B., Zuliani V., Franzblau S.G., Costantino G., Rivara M., Discovery of antitubercular 2,4-diphenyl-1H-imidazoles from chemical library repositioning and rational design (2015) European Journal of Medicinal Chemistry, 100, 44-9 DOI: 10.1016/j.ejmech.2015.05.048
• Beato C., Pecchini C., Cocconcelli C., Campanini B., Marchetti M., Pieroni M., Mozzarelli A., Costantino G., Cyclopropane derivatives as potential human serine racemase inhibitors: unveiling novel insights into a difficult target (2015) Journal of Enzyme Inhibition and Medicinal Chemistry, Ahead of Print : Pages 1-8
  DOI: 110.3109/14756366.2015.1057720
• Vincetti P., Caporuscio F., Kaptein S., Gioiello A., Mancino V., Suzuki Y., Yamamoto N., Crespan E., Lossani A., Maga G., Rastelli G., Castagnolo D., Neyts J., Leyssen P., Costantino G., Radi M., Discovery of Multitarget Antivirals Acting on Both the Dengue Virus NS5-NS3 Interaction and the Host Src/Fyn Kinases (2015) Journal of Medicinal Chemistry, 58 (12), 4964-4975 DOI: 10.1021/acs.jmedchem.5b00108
• Veljkovic N, Vucicevic J, Tassini S, Glisic S, Veljkovic V, Radi M., Preclinical discovery and development of maraviroc for the treatment of HIV (2015) Expert Opinion on Drug Discovery, 10 (6), 671-484 DOI: 10.1517/17460441.2015.1041497
• Pieroni,M., Annunziato,G., Azzali, E., Dessanti, P., Mercurio, C., Meroni, G., Trifiró, P., Vianello, P., Villa, M., Beato, C., Varasi, M., Costantino G., Further insights into the SAR of α-substituted cyclopropylamine derivatives as inhibitors of histone demethylase KDM1A (2015) European Journal of Medicinal Chemistry, 92 (6), 377-386
  DOI: 10.1016/j.ejmech.2014.12.032
• Campanini, B., Pieroni, M., Raboni, S., Bettati, S., Benoni, R., Pecchini, C., Constantino G., Mozzarelli, A., Sulfur assimilation pathway as a source of antibiotic targets. (2015) Current Medicinal Chemistry, 22 (2), 187-213 DOI: 10.2174/0929867321666141112122553

2014

• Capelli, A.M., Costantino, G., Unbinding pathways of VEGFR2 inhibitors revealed by steered molecular dynamics (2014) Journal of Chemical Information and Modeling, 54 (11), pp. 3124-3136. DOI: 10.1002/minf.201000162
• Pieroni, M., Wan, B., Cho, S., Franzblau, S.G., Costantino, G. Design, synthesis and investigation on the structure-activity relationships of N-substituted 2-aminothiazole derivatives as antitubercular agents 2014) European Journal of Medicinal Chemistry, 72, pp. 26-34. DOI: 10.1016/j.ejmech.2013.11.007
• Gioiello, A., Cerra, B., Zhang, W., Vallerini, G.P., Costantino, G., Franco, F.D., Passeri, D., Pellicciari, R., Setchell, K.D.R. Synthesis of atypical bile acids for use as investigative tools for the genetic defect of 3β-hydroxy-Δ5-C27-steroid oxidoreductase deficiency (2014) Journal of Steroid Biochemistry and Molecular Biology, 144 (PART B), pp. 348-360. DOI: 10.1016/j.jsbmb.2014.06.008
• Costantino, G. Inhibitors of quinolinic acid synthesis: New weapons in the study of neuroinflammatory diseases (2014) Future Medicinal Chemistry, 6 (8), pp. 841-843.
  DOI: 10.4155/fmc.14.35
• Costantino, G. Computationally driven drug discovery meeting-3-Verona (Italy): 4-6th of March 2014 (2014) Expert Opinion on Drug Discovery, 9 (12), pp. 1487-1489.
  DOI: 10.1517/17460441.2014.946900

2013

• Vallerini, G.P., Amori, L., Beato, C., Tararina, M., Wang, X.-D., Schwarcz, R., Costantino, G. 2-Aminonicotinic acid 1-oxides are chemically stable inhibitors of quinolinic acid synthesis in the mammalian brain: A step toward new antiexcitotoxic agents (2013) Journal of Medicinal Chemistry, 56 (23), pp. 9482-9495. DOI: 10.1021/jm401249c
• Radi, M., Vallerini, G.P., Petrelli, A., Vincetti, P., Costantino, G. A one-pot two-step microwave-assisted synthesis of N1-substituted 5,6-ring-fused 2-pyridones (2013) Tetrahedron Letters, 54, pp. 6905–6908. DOI: 10.1016/j.tetlet.2013.10.054
• Capelli, A.M., Bruno, A., Entrena Guadix, A., Costantino, G. Unbinding pathways from the glucocorticoid receptor shed light on the reduced sensitivity of glucocorticoid ligands to a naturally occurring, clinically relevant mutant receptor (2013) Journal of Medicinal Chemistry , 56 (17), pp. 7003-7014. DOI: 10.1021/jm400802b
• Beato, C., Beccari, A.R., Cavazzoni, C., Lorenzi, S., Costantino, G. Use of experimental design to optimize docking performance: The case of LiGenDock, the docking module of ligen, a new de novo design program (2013) Journal of Chemical Information and Modeling, 53 (6), pp. 1503-1517. DOI: 10.1021/ci400079k
• Beccari, A.R., Cavazzoni, C., Beato, C., Costantino, G. LiGen: A high performance workflow for chemistry driven de novo design (2013) Journal of Chemical Information and Modeling, 53 (6), pp. 1518-1527. DOI: 10.1021/ci400078g
• Costantino, G., Mor, M., Pecchini, C., Vallerini, G.P., Turca, E.D., Micheli, F., Worby, A., Di Fabio, R., Giacometti, A., Roth, A., Merlo-Pich, E., Biagetti, M., Bonanomi, G., Montanari, D., Tarsi, L., Tonelli, F., Longhi, R., Capelli, A.M. Further insights in 5-phenyl-2-[2-(1-piperidinylcarbonyl) phenyl]-2,3-dihydro-1H-pyrrolo[1,2-c]imidazol-1-ones, a recently disclosed class of neuropeptide S antagonists (2013) Letters in Drug Design and Discovery, 10 (5), pp. 396-401. DOI: 10.2174/1570180811310050005
• Bruno, A., Amori, L., Costantino, G. Computational insights into the mechanism of inhibition of OASS-A by a small molecule inhibitor (2013) Molecular Informatics, 32 (5-6), pp. 447-457. DOI: 10.1002/minf.201200174
• Artese, A., Alcaro, S., Moraca, F., Reina, R., Ventura, M., Costantino, G., Beccari, A.R., Ortuso, F. State-of-the-art and dissemination of computational tools for drug-design purposes: A survey among Italian academics and industrial institutions (2013) Future Medicinal Chemistry, 5 (8), pp. 907-927. DOI: 10.4155/fmc.13.59

2012

• Amori, L., Katkevica, S., Bruno, A., Campanini, B., Felici, P., Mozzarelli, A., Costantino, G. Design and synthesis of trans-2-substituted-cyclopropane-1-carboxylic acids as the first non-natural small molecule inhibitors of O-acetylserine sulfhydrylase (2012) MedChemComm, 3 (9), pp. 1111-1116. DOI: 10.1039/c2md20100c
• Bruno, A., Costantino, G., de Fabritiis, G., Pastor, M., Selent, J. Membrane-sensitive conformational states of helix 8 in the metabotropic Glu2 receptor, a class C GPCR (2012) PLoS ONE, 7 (8), art. no. e42023, . DOI: 10.1371/journal.pone.0042023
• Bruno, A., Costantino, G. Molecular dynamics simulations of g protein-coupled receptors (2012) Molecular Informatics, 31 (3-4), pp. 222-230. DOI: 10.1002/minf.201100138
• Carmi, C., Galvani, E., Vacondio, F., Rivara, S., Lodola, A., Russo, S., Aiello, S., Bordi, F., Costantino, G., Cavazzoni, A., Alfieri, R.R., Ardizzoni, A., Petronini, P.G., Mor, M. Irreversible inhibition of epidermal growth factor receptor activity by 3-aminopropanamides (2012) Journal of Medicinal Chemistry, 55 (5), pp. 2251-2264.
  DOI: 10.1021/jm201507x

2011

• Bruno, A., Amori, L., Costantino, G. Addressing the conformational flexibility of serine racemase by combining targeted molecular dynamics, conformational sampling and docking studies (2011) Molecular Informatics, 30 (4), pp. 317-328. DOI: 10.1002/minf.201000162
• Gioiello, A., MacChiarulo, A., Carotti, A., Filipponi, P., Costantino, G., Rizzo, G., Adorini, L., Pellicciari, R. Extending SAR of bile acids as FXR ligands: Discovery of 23-N-(carbocinnamyloxy)-3α,7α-dihydroxy-6α-ethyl-24-nor- 5β-cholan-23-amine (2011) Bioorganic and Medicinal Chemistry, 19 (8), pp. 2650-2658. DOI: 10.1002/minf.201000162
• Bruno, A., Beato, C., Costantino, G. Molecular dynamics simulations and docking studies on 3D models of the heterodimeric and homodimeric 5-HT2A receptor subtype (2011) Future Medicinal Chemistry, 3 (6), pp. 665-681. DOI: 10.4155/fmc.11.27
• Pellicciari, R., Camaioni, E., Gilbert, A.M., Macchiarulo, A., Bikker, J.A., Shah, F., Bard, J., Costantino, G., Gioiello, A., Robertson, G.M., Sabbatini, P., Venturoni, F., Liscio, P., Carotti, A., Bellocchi, D., Cozzi, A., Wood, A., Gonzales, C., Zaleska, M.M., Ellingboe, J.W., Moroni, F. Discovery and characterization of novel potent PARP-1 inhibitors endowed with neuroprotective properties: From TIQ-A to HYDAMTIQ (2011) MedChemComm, 2 (6), pp. 559-565. DOI: 10.1039/c1md00021g

2010

• Zuliani, V., Rivara, M., Fantini, M., Costantino, G. Sodium channel blockers for neuropathic pain (2010) Expert Opinion on Therapeutic Patents, 20 (6), pp. 755-779.
  DOI: 10.1517/13543771003774118
• Eren, G., Ünlü, S., Nuñez, M.-T., Labeaga, L., Ledo, F., Entrena, A., Banolu, E., Costantino, G., Ahin, M.F. Synthesis, biological evaluation, and docking studies of novel heterocyclic diaryl compounds as selective COX-2 inhibitors (2010) Bioorganic and Medicinal Chemistry, 18 (17), pp. 6367-6376. DOI: 10.1016/j.bmc.2010.07.009

---

---