Corsi di Laurea della Classe LM13

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1 Corsi di Laurea della Classe LM13 Curriculum vitae Angelo Carotti Laureato in Chimica all Università di Camerino nel 1971, ha svolto tutta la sua carriera scientifica e didattica presso la Facoltà di Farmacia dell Università di Bari, divenendo ricercatore nel 1974, professore associato nel 1982 e professore ordinario di Chimica Farmaceutica nel Ha insegnato diversi corsi, dall Analisi dei Farmaci, alle Metodologia Avanzate nella Ricerca Farmaceutica e alla Chimica Farmaceutica. Attualmente è docente di Chimica Farmaceutica e di Metodologie Avanzate nella Progettazione e Sintesi di Farmaci nel corso di laurea in Chimica e Tecnologia Farmaceutiche. La sua produzione scientifica è documentata da 4 brevetti ed oltre 200 pubblicazioni (articoli originali, review e capitoli di libri), apparse su riviste internazionali peer-reviewed. I suoi studi hanno riguardato il disegno razionale e la sintesi di nuovi composti eterociclici con promettenti attività farmacologiche (ad es., eterosteroidi, derivati diazinici, cumarinici e chinolonici), ad attività inibente sulle monoammino ossidasi (MAO), colinesterasi (AChE e BChE), tirosin chinasi (TK), metalloproteinasi di matrice (MMP) e aromatasi (AR). Pirazolo-chinoline sono state studiate come ligandi ad alta affinità del recettore benzodiazepinico (BZR), e derivati deazaxantinici come antagonisti selettivi del recettore A2B adenosinico. Più di recente, la sua attività di ricerca ha riguardato lo sviluppo di metodologie computazionali innovative per la scoperta di nuovi agenti biologicamente attivi, e la chimica combinatoriale (disegno e sintesi multipla parallela su fase solida di librerie molecolari) applicata all individuazione ed ottimizzazione di molecole ad attività neurologica (inibitori AChE e MAO; antiamiloidi) e antitumorale (inibitori TK, AR e MMP). Sono stati usati approcci ligand- e target-based e tecniche di pattern recognition, virtual screening e homology modelling per lo studio di enzimi e recettori sia nella fase di disegno di ligandi che nella valutazione delle relazioni struttura-attività e struttura-selettività. Relatore su invito a diversi meeting nazionali e internazionali, il prof. Carotti ha tenuto relazioni ed è stato visiting professor in molte università italiane e straniere (USA, Germania, Spagna, Israele, Grecia e Svizzera. Il prof. Carotti è stato direttore della "European Advanced School of Medicinal Chemistry" dal 1999 al Dal 2007 al 2013 il prof. Carotti è stato direttore della Scuola di Dottorato in Scienze Farmaceutiche e coordinatore dell omonimo corso di dottorato. Dall' ottobre 2013 è coordinatore del corso di dottorato " Scienze Biomolecolari Farmaceutiche e Mediche Nel 2008 ha ricevuto il Premio Vigevani dall Università di Gerusalemme enel 2013 gli è stata conferita la medaglia "Luigi Musajo" dalla Divisione ci chimica farmaceutica della Società Chimica Italiana. Ha coordinato numerosi progetti di ricerca bilaterali (Italia-USA, Italia-Svizzera) promossi dal CNR e un progetto FIRB, ed ha partecipato con la sua unità di ricerca a progetti finanziati dalla UE (FP V e FP VI).

2 Pubblicazioni su riviste, brevetti e monografie ultimo decennio ) Pharmacophore development and 3D QSAR study of I1 imidazoline binding site ligands. O. Nicolotti, A. Carotti, A. Carrieri, M. Pigini, F. Gentili, L. Brasili, M. Giannella, W. Quaglia, A. Piergentili, P. Bousquet, M. Dontenwill. Med. Chem. Res. 13, (2004) 130) Synthesis of potential dual binding site acetylcholinesterase inhibitors through an efficient solid phase approach based on Mitsunobu reaction. F. Leonetti, A. Cappa, C. Maccallini, A. Carotti. Arkivoc, (2004) 131) Synthesis and biological evaluation of pyrazoles and pyrazole-containing polycyclic derivatives as new ligands of central and peripheral benzodiazepine receptors. F. Campagna, F. Palluotto, A. Carotti, E. Maciocco. Il Farmaco 59, (2004) 132) 8-Substituted-9-deazaxanthines as adenosine receptor ligands: design, synthesis and structure-affinity relationship at A2B. A. Carotti, A. Stefanachi, E. Raviña, E. Sotelo, M.I. Loza, M.I. Cadavid, N.B. Centeno, O. Nicolotti. Eur. J. Med. Chem. 39, (2004) 133) Tandem cleavage of hydrogenated - and -carbolines. New practical synthesis of tetrahydroazocino[4,5-b]indoles and tetrahydroazocino[5,4-b]indoles showing acetylcholineesterase inhibitory activity. L.G. Voskressensky, T.N. Borisova, L.N. Kulikova, A.V. Varlamov, M. Catto, C. Altomare, A. Carotti. Eur. J. Org. Chem. 14, (2004) 134) Design, synthesis and 3D QSAR of novel potent and selective aromatase inhibitors. F. Leonetti, A. Favia, R. Aliano, A. Rao, A. Paluszcak, R. W. Hartmann, A. Carotti. J. Med. Chem 47, (2004) ) Insights into structure-activity relationships from lipophilicity profiles of pyridin- 2(1H)-one analogs of the cardiotonic agent milrinone. M. de Candia, P. Fossa, S. Cellamare, L. Mosti, A. Carotti, C. Altomare. Eur. J. Pharm. Sci. 26, (2005) 136) Identification of compounds that inhibit growth of 2-amino-1-methyl-6- phenylimidazo[4,5-b]pyridine-resistant cancer cells. K.E. Bachman, J. Sager, I. Cheong, M. Catto, A. Bardelli, B.H. Park, B. Vogelstein, A. Carotti, K.W. Kinzler, C. Lengauer. Mol. Cancer Ther., 4, (2005) 137) Recombinant human MAOB as reliable and efficient enzyme source for inhibitor screening. L. Novaroli, M. Reist, E. Favre, A. Carotti, M. Catto, P.-A. Carrupt. Bioorg. Med. Chem 13, (2005) 138) In silico design and microwave-assisted solid phase synthesis of focused libraries of enzyme inhibitors with potential in cancer and neurological therapies. A. Carotti, F.

3 Corsi di Laurea della Classe LM13 Leonetti, A. Stefanachi, M. Catto, C. Capaldi, G.Muncipinto, L. Pisani, O. Nicolotti. Scientia Pharmaceutica 73, S 27 (2005) ) Three-dimensional model of the human aromatase enzyme and density functional parameterization of the iron-containing protoporphyrin IX for molecular dynamics study of heme-cysteinato cytochromes. A. Favia, A. Cavalli, M. Masetti, A. Carotti, M. Recanatini. Proteins 62, (2006) 140) Design, synthesis and structure-activity relationships at human A2B adenosine receptor of 1-, 3-, 8- and 9-substituted-9-deazaxanthines. A. Carotti, M.I. Cadavid, N.B. Centeno, C. Esteve, M.I. Loza, A. Martinez, R. Nieto, E. Raviña, F. Sanz, V. Segarra, E. Sotelo, A. Stefanachi, B. Vidal. J. Med. Chem 49, (2006) 141) QSAR and QSPR studies of a highly structured physicochemical domain. O. Nicolotti, A. Carotti. J. Chem. Inf. Model 46, (2006) 142) Lipophilicity plays a major role in modulating monoamine oxidase B (MAO-B). Inhibition by 7-Substituted Coumarins. A. Carotti, C. Altomare, M. Catto, C. Gnerre, L. Summo, A. De Marco, S. Rose, P. Jenner, B. Testa. Chemistry and Biodiversity 3, (2006) 143) Structural insights into MAO inhibitory potency and selectivity of 7-substituted coumarins from ligand- and target-based approaches. M. Catto, O. Nicolotti, A. Favia, R. Soto-Otero, E. Méndez-Álvarez, A. Carotti. J. Med. Chem. 49, (2006) 144) Impact of species-dependent differences on MAOB inhibitor screening. L Novaroli, A. Daina, E. Favre, A Carotti, M. Catto, P.-A. Carrupt, M. Reist. J. Med. Chem 49, (2006) ) Substituted aminoalkyl and amidoalkyl benzopyran derivatives. A. Carotti, P. Melloni, F. Thaler, C. Caccia, S. Maestroni, P. Salvati. WO A1 (2007) 146) Microwave-assisted solid phase synthesis of imatinib, a blockbuster anticancer drug. F. Leonetti, C. Capaldi, A. Carotti. Tetr. Lett. 48, (2007) 147) Screening of Matrix Metalloproteinases available from the PDB: Insights into biological functions, domain organization and zinc binding groups. O. Nicolotti, T.F. Miscioscia, F. Leonetti, G. Muncipinto, A. Carotti. J. Chem. Inf. Model 47, (2007)

4 148) Solid Phase Synthesis of Safinamide and Analogues as Potent and Selective MAO-B Inhibitors. F. Leonetti, C. Capaldi, L. Pisani, G. Muncipinto, O. Nicolotti, C. Caccia, A. Carotti. J. Med. Chem. 50, (2007) 149) Structures of human monoamine oxidase B complexes with selective noncovalent inhibitors: safinamide and coumarin analogs. C. Binda, J. Wang, L. Pisani, C. Caccia, A. Carotti, P. Salvati, D.E. Edmondson, A. Mattevi. J. Med. Chem. 50, (2007) ) 1-,3-,8-substituted-9-deazaxanthines as Potent and Selective Antagonists at the Human A2B Adenosine Receptor. A. Stefanachi, J.M. Brea, M.I. Cadavid, N.B. Centeno, C.E., M.I. Loza, A. Martinez, R. Nieto, E. Raviña, F. Sanz, V. Segarra, E. Sotelo, B. Vidal, A. Carotti. Bioorg. Med. Chem. 16, (2008) 151) Design, synthesis, and biological evaluation of glycine-based molecular tongs as inhibitors of A 1-42 aggregation in vitro. S. Cellamare, A. Stefanachi, D.A. Stolfa, T. Basile, M. Catto, F. Campagna, E. Sotelo, P. Acquafredda, A. Carotti. Bioorg. Med. Chem, 16, (2008) 152) Derivati antracenedionici e aza-antracenedionici come agenti capaci di inibire l aggregazione di peptidi beta amiloidi. R. Colombo, A. Carotti, M. Catto, M. Racchi, C. Lanni, L. Verga, G. Caccialanza, E. De Lorenzi. Pat. Application MI 2008A ) An integrated approach to ligand- and structure-based drug design. Development and application to a series of serine protease inhibitors. O. Nicolotti, T.F. Miscioscia, A. Carotti, F. Leonetti, A. Carotti. J. Chem. Inf. Model 48, 1211 (2008) 154) Homo- and Hetero-bivalent Edrophonium-like Ammonium Salts as Highly Potent, Dual Binding Site AChE Inhibitors. F. Leonetti, M. Catto, O. Nicolotti, L. Pisani, A. Cappa, A. Stefanachi, A. Carotti. Bioorg. Med. Chem., 16, 7450 (2008) 155) 1,3-Dialkyl-8-(hetero)aryl-9-OH-9-deazaxanthines as potent A2B adenosine receptor antagonists: Design, synthesis, structure affinity and structure selectivity relationships A. Stefanachi, O. Nicolotti, F. Leonetti, S. Cellamare, F. Campagna, M. I. Loza, J. M. Brea, F. Mazza, E. Gavuzzo, A. Carotti. Bioorg. Med. Chem., 16, 9780 (2008) ) Capillary Electrophoresis can identify small molecules that selectively target soluble oligomers of A 1-42 peptide and display antifibrillogenic activity. R. Colombo, A. Carotti, M. Catto, M. Racchi, C. Lanni, L. Verga, G. Caccialanza, E. De Lorenzi. Electrophoresis 2009, 30, ) 9,10-Anthraquinone hinders β-aggregation: How does a small molecule interfere with Aβ-peptide amyloid fibrillation? M. Convertino, R. Pellarin, M. Catto, A. Carotti, A. Caflisch, Proteins 2009, 18,

5 Corsi di Laurea della Classe LM13 158) Nicolotti, O.; Giangreco, I.; Miscioscia, T. F.; Carotti, A. Investigating Enzyme Selectivity and Hit Enrichment by Automatically Interfacing Ligand- and Structure-Based Molecular Design. QSAR & Combinatorial Science 2009, 28, ) 1,3-Dialkyl-8-N-substitutedbenzyloxycarbonylamino-9-deazaxanthines as Potent A2B Adenosine Receptor Antagonists: Design, Synthesis, Structure-Affinity and Structure- Selectivity Relationships F. Fernández; O. Caamaño; MI Nieto; C. López; X. García- Mera; A. Stefanachi; O. Nicolotti; M. I. Loza; J. Brea; C. Esteve; V. Segarra; B. Vidal; A. Carotti, BMC, 2009, 17, ) Discovery of a Novel Class of Potent Coumarin Monoamine Oxidase B Inhibitors: Development and Biopharmacological Profiling of 7-[(3-Chlorobenzyl)oxy]-4- [(methylamino)methyl]-2h-chromen-2-one Methanesulfonate (NW-1772) as a Highly Potent, Selective, Reversible, and Orally Active Monoamine Oxidase B Inhibitor. Pisani, L.; Muncipinto, G.; Miscioscia, T. F.; Nicolotti, O.; Leonetti, F.; Catto, M.; Caccia, C.; Salvati, P.; Soto-Otero, R.; Mendez-Alvarez, E.; Passeleu, C.; Carotti, A. J. Med. Chem. 2009, 52, ) Nicolotti, O.; Giangreco, I.; Miscioscia, T. F.; Carotti, A. Improving Quantitative Structure-Activity Relationships through Multiobjective Optimization. Journal of Chemical Information and Modeling 2009, 49, ) Design, synthesis and biological evaluation of indane-2-arylhydrazinylmethylene- 1,3-diones and indol-2-aryldiazenylmethylene-3-ones as b-amyloid aggregation inhibitors. Marco Catto, Rosaria Aliano, Angelo Carotti, Saverio Cellamare, Fausta Palluotto, Rosa Purgatorio, Angelo De Stradis, Francesco Campagna European Journal of Medicinal Chemistry 2010, 45, ) Solid phase synthesis of a molecular library of pyrimidines, pyrazoles,and isoxazoles with biological potential Giovanni Pellegrino, Francesco Leonetti, Angelo Carotti, Orazio Nicolotti, Leonardo Pisani, Angela Stefanachi, Marco Catto Tetrahedron Letters 2010, ) Screening of benzamidine-based thrombin inhibitors via a linear interaction energy in continuum electrostatics model O. Nicolotti, I. Giangreco, T. F. Miscioscia, M. Convertino, F.Leonetti, L.Pisani and A. Carotti Journal of Computer Aided Molecular Design, 24, , ) Dorman, G.; Cseh, S.; Bagyi, I.; Kacsuk, P.; Kovacs, J.; Carotti, A.; Nicolotti, O.; Distinto, S.; Volber, G.; Goldblum, A.; Marcus, D.; Nonell-Canals, A.; Mestres, J.; Lomaka, A.; Szabo, M. J.; Bertok, B. Towards Accelerated Anti-Cancer Drug Discovery: Integration of Chemoinformatics, Cell-Based Screening, and Grid Computing. Medicinal Chemistry Research 2010, 19, S14-S15.

6 166) Pisani, L.; Catto, M.; Giangreco,I.; Leonetti, F.; Nicolotti,O.; Stefanachi, A.; Cellamare, S.; Carotti, A. Design, Synthesis, and Biological Evaluation of Coumarin Derivatives Tethered to an Edrophonium-like Fragment as Highly Potent and Selective Dual Binding Site Acetylcholinesterase Inhibitors. Chem. Med. Chem. 2010, 5, ) Analysis of X-ray Structures of Matrix Metalloproteinases via Chaotic Map Clustering Ilenia Giangreco, Orazio Nicolotti, Angelo Carotti, Francesco De Carlo, Gianfranco Gargano and Roberto Bellotti, BMC Bioinformatics 2010, 11:500doi: / ) Carotti, A; Caccia, C; Thaler, P.; Salvati, P; Melloni, P.; Maestroni, S. Derivados de amino-alquil e amido-alquil benzopiran substitudos. Patent. PIO A ) Design, synthesis and pharmacobiological evaluation of novel acrylic acid derivatives acting as lipoxygenase and cyclooxygenase inhibitors with antioxidant and antiinflammatory activities. Eleni Pontiki, Dimitra Hadjipavlou-Litina, Konstantinos Litinas, Orazio Nicolotti Angelo Carotti European Journal of Medicinal Chemistry, 2011, 46, ) Design, Synthesis, and Biological Evaluation of Imidazolyl Derivatives of 4,7- Disubstituted Coumarins as Selective Aromatase Inhibitors Angela Stefanachi, Angelo D. Favia, Orazio Nicolotti, Francesco Leonetti, Leonardo Pisani, Marco Catto, Christina Zimmer, Rolf W. Hartmann and Angelo Carotti J. Med. Chem. 2011, 54, ) Homo- and Hetero-dimeric Bis-quaternary Heterocyclic Ammonium Salts as Potent Acetyl- and Butyryl-cholinesterase Inhibitors: A Systematic Investigation of the Influence of Linker and Cationic Heads Over Affinity and Selectivity Ana Conejo-García, Leonardo Pisani, M del Carmen Núñez, Marco Catto, Orazio Nicolotti, Francesco Leonetti, Joaquín M. Campos, Miguel A. Gallo, Antonio Espinosa and Angelo Carotti. J. Med. Chem. 2011, 54, ) Synthesis and biophysical evaluation of arylhydrazono-1h-2-indolinones as β- amyloid aggregation inhibitors. Francesco Campagna, Marco Catto, Rosa Purgatorio, Cosimo D. Altomare, Angelo Carotti, Angelo De Stradis, Gerardo Palazzo Eur. J. Med. Chem. 2011, 46, ) Quinolizidinyl Derivatives of Bi- and Tricyclic Systems as Potent Inhibitors of Acetyl- and Butyrylcholinesterase with Potential in Alzheimer s Disease by B. Tasso, M. Catto, O. Nicolottib, F. Novelli, M. Tonelli, I. Giangrecoo, L. Pisani, A. Sparatore, V. Boido, A. Carotti, F.Sparatore Eur. J. Med. Chem. 2011, 46, ) Discovery of a potent and selective hetero-bivalent AChE inhibitor via bioisosteric replacement, Nicolotti, Orazio; Pisani, Leonardo; Catto, Marco; Leonetti, Francesco; Giangreco, Ilenia; Stefanachi, Angela; Carotti, Angelo Molecular Informatics 2011, 30,

7 Corsi di Laurea della Classe LM13 175) Carbamate prodrug concept for hydroxamate HDAC inhibitors Sonja Schlimme, Alexander-Thomas Hauser, Vincenzo Carafa, Ralf Heinke, Srinivasaraghavan Kannan,Diana A. Stolfa,Saverio Cellamare, Angelo Carotti, Lucia Altucci,Manfred Jung,* and Wolfgang Sippl ChemMedChem, 2011, doi: /cmdc ) D184E mutation in aquaporin-4gene impairs water permeability and links to deafness. Nicchia GP, Ficarella R, Rossi A, Giangreco I, Nicolotti O, Carotti A, Pisani F, Estivill X, Gasparini P, Svelto M, Frigeri A. Neuroscience. 2011, 197, ) Insights into the complex formed by matrix metalloproteinase-2 and alloxan inhibitors: molecular dynamics simulations and free energy calculations. Giangreco I, Lattanzi G, Nicolotti O, Catto M, Laghezza A, Leonetti F, Stefanachi A, Carotti A. PLoS One. 2011;6:e ) F. Leonetti, A. Stefanachi, O. Nicolotti, M. Catto, L. Pisani, S. Cellamare and A. Carotti. BCR-ABL Inhibitors in Chronic Myeloid Leukemia: Process Chemistry and Biochemical Profile, Current Medicinal Chemistry, 18, , ) L. Pisani, M. Catto, F. Leonetti, O. Nicolotti, A. Stefanachi, F. Campagna and A. Carotti Targeting monoamine oxidases with multipotent ligands: An emerging strategy in the search of new drugs against neurodegenerative diseases, Current Medicinal Chemistry 2011, 18, ) O. Nicolotti, I. Giangreco, A. Introcaso, F. Leonetti, A. Stefanachi, and A. Carotti. Strategies of multi-objective optimization in drug discovery and development Expert Opinion on Drug Discovery 6, , ) O. Nicolotti, M. Convertino, F. Leonetti, M. Catto, S. Cellamare and A. Carotti Estimation of the Binding Free Energy by Linear Interaction Energy Models Mini-Reviews in Medicinal Chemistry, 2012, 12, ) B. Flachner, Z. Lörincz, A. Carotti, O. Nicolotti, P. Kuchipudi, N. Remez, F. Sanz, J. Tóvári, M.J. Szabó, B. Bertók, S. Cseh 1, J. Mestres, and G. Dormán Chemocentric Approach to the Identification of Cancer Targets, PlosONE, 7: e35582, ) R.Z. Pellicani, A. Stefanachi, M. Niso, A. Carotti, F. Leonetti, O. Nicolotti, R. Perrone, F. Berardi, S. Cellamare and N. A. Colabufo, Synthesis and biological evaluation of galloyl-based human MRP1 inhibitors for reversing MDR J. Med. Chem. 2012, 55, ) Stefanachi A, Leonetti F, Nicolotti O, Catto M, Pisani L, Cellamare S, Altomare C, Carotti A New Strategies in the Chemotherapy of Leukemia: Eradicating Cancer Stem Cells in Chronic Myeloid Leukemia., Current Cancer Drug Target, 2012,12, ,

8 185) Stolfa DA, Stefanachi A, Gajer JM, Nebbioso A, Altucci L, Cellamare S, Jung M, Carotti A (2012). Synthesis, and Biological Evaluation of 2-Aminobenzanilide Derivatives as Potent and Selective HDAC Inhibitors.. ChemMedChem, 2012, 7, ) Leonetti F, Muncipinto G, Stefanachi A, Nicolotti O, Cellamare S, Catto M, Pisani L, Pellegrino G, Carotti A. Towards a fragment-based approach to MMPs inhibitors: an expedite and efficient synthesis of N-hydroxylactams. Tetr. Lett., 2012, 53, ) F. Oppedisano, M. Catto, P. A. Koutentis, O. Nicolotti, L. Pochini, M. Koyioni, A. Introcaso, S.S. Michaelidou, A. Carotti, C. Indiveri. Inactivation of the glutamine/amino acid transporter ASCT2 by 1,2,3-dithiazoles: proteoliposomes as a tool to gain insights in the molecular mechanism of action and of antitumor activity Toxic. Appl. Pharmacol. 2012, 265, ) Nicolotti O, Catto M, Giangreco I, Barletta M, Leonetti F, Stefanachi A, Pisani L, Cellamare S, Tortorella P, Loiodice F, Carotti A. Design, synthesis and biological evaluation of 5-hydroxy, 5-substitutedpyrimidine-2,4,6-triones as potent inhibitors of gelatinases MMP-2 and MMP-9. Eur. J. Med. Chem. 2012, 58, ) M. Catto, A A. Berezin,Lo Re D, Loizou G, Demetriades M, De Stradis A, Francesco Campagna a, Panayiotis A. Koutentis, A. Carotti Design, synthesis and biological evaluation of benzo[e][1,2,4]triazin-7(1h)-one and [1,2,4]-triazino[5,6,1- jk]carbazol-6-one derivatives as dual inhibitors of beta-amyloid aggregation and acetyl/butyryl cholinesterase Eur. J. Med. Chem. 2012, 58, ) Nicolotti O., Gissi A., Introcaso A., Carotti A. Genetic Algorithms in QSAR for REACH. Chap. 6, In: Theory, guidance and applications on QSAR and REACH (2012) ISBN ) M.Catto, L. Pisani, F Leonetti, O Nicolotti, P Pesce, A Stefanachi, S Cellamare, A Carotti Design, synthesis and biological evaluation of coumarin alkylamines as potent and selective dual binding site inhibitors of acetylcholinesterase, Bioorg Med Chem. 2013, 20, ) Pisani, L., Barletta, M., Soto-Otero, R., Nicolotti, O., Mendez-Alvarez, E., Catto, M., Introcaso, A., Stefanachi, A., Cellamare, S., Altomare, C., Carotti, A. Discovery, biological evaluation, and structure-activity and -selectivity relationships of 6 -substituted (E)-2-(benzofuran-3(2H)-ylidene)-N- methylacetamides, a novel class of potent and selective monoamine oxidase inhibitors Journal of Medicinal Chemistry, 2013, ) Favia, A.D., Nicolotti, O., Stefanachi, A., Leonetti, F., Carotti, A. Computational methods for the design of potent aromatase inhibitors Expert Opinion on Drug Discovery, 2013, 8, pp

9 Corsi di Laurea della Classe LM13 195) Gissi, A., Nicolotti, O., Carotti, A., Gadaleta, D., Lombardo, A., Benfenati, E. Integration of QSAR models for bioconcentration suitable for REACH Science of the Total Environment, 2013, , ) Pisani L, Catto M, Nicolotti O, Grossi G, Di Braccio M, Soto-Otero R, A. Estefania Mendez-Alvarez, Stefanachi A, Gadaleta D, Carotti A Fine Molecular Tuning at Position 4 of 2H-Chromen-2-one Derivatives in the Search of Potent and Selective Active Monoamine Oxidase B Inhibitors European Journal of Medicinal Chemistry 2013, 70, ) Perspicace E, Giorgio A, Carotti A, Marchais-Oberwinkler S, Hartmann RW Novel N- methylsulfonamide and retro-n-methylsulfonamide derivatives as 17beta-Hydroxysteroid Dehydrogenase Type 2 (17 HSD2) inhibitors with good ADME-related physicochemical parameters European Journal of Medicinal Chemistry 2013,69, ) Andrea Gissi, Andrey A. Toropov, Alla P. Toropova, Orazio Nicolotti, Angelo Carotti, Emilio Benfenati Building up QSAR model for toxicity of Psychotropic Drugs by the Monte Carlo method. Structural Chemistry. 2014, 25, ) Gissi, A.; Gadaleta, D.; Floris, M.; Olla, S.; Carotti, A.; Novellino, E.; Benfenati, E.; Nicolotti, O. An Alternative QSAR-based Approach for Predicting the Bioconcentration Factor for Regulatory Purposes. ALTEX. 2014, 31, ) Enrico Perspicace, Liliana Cozzoli Emanuele M. Gargano Nina Hanke Angelo Carotti, Rolf W. Hartmann, Sandrine Marchais-Oberwinkler Novel, potent and selective 17 -hydroxysteroid dehydrogenase type 2inhibitors as potential therapeutics for osteoporosis with dual human and mouse activities European Journal of Medicinal Chemistry 2014, 83, ) Piero Tardia, Angela Stefanachi, Mauro Niso, Diana Antonella Stolfa, Giuseppe Felice Mangiatordi, Domenico Alberga, Orazio Nicolotti, Gianluca Lattanzi, Angelo Carotti, Francesco Leonetti, Roberto Perrone, Francesco Berardi, Amalia Azzariti, Nicola Antonio Colabufo, and Saverio Cellamare Trimethoxybenzanilide-Based P-Glycoprotein Modulators: An Interesting Case of Lipophilicity Tuning by Intramolecular Hydrogen Bonding J. Med. Chem.,2014,57, ) Toropov A.A., Toropova A.P., Benfenati E., Nicolotti O., Carotti A., Nesmerak K., Veselinović A.M., Veselinović J.B., Duchowicz P.R., Bacelo D., Castro E.A., Rasulev B.F., Leszczynska D., Leszczynski J. QSPR/QSAR analyses by means of the CORAL software: results, challenges, perspectives. In: Quantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment. K. Roy (Ed.). Hershey, IGI Global 2014 in press. 203) Gadaleta D.; Pizzo F.; Lombardo A.; Carotti A.; Escher S.E.; Nicolotti. O. ; Benfenati

10 E. A k-nn algorithm for predicting the oral sub-chronic toxicity in the rat. ALTEX in press 204) Orazio Nicolotti, Emilio Benfenati, Angelo Carotti, Domenico Gadaleta, Andrea Gissi, Giuseppe Felice Mangiatordi a and Ettore Novellino REACH and in silico methods: an attractive opportunity for medicinal chemists Drug Discov Today 2014, in press 205) Emanuele M Gargano; Enrico Perspicace; Nina Hanke; Angelo Carotti.; Sandrine Marchais-Oberwinkler, Rolf W. Hartmann D Metabolic Stability Optimization and Metabolite Identification of 2,5-Thiophene Amide 17<beta>-Hydroxysteroid Dehydrogenase Type 2 Inhibitors Eur. J. Med. Chem 2014, 87, ) Marica Mariano, Christian Schmitt, Parisa Miralinaghi, Marco Catto, Rolf W. Hartmann, Angelo Carotti, Matthias Engel. First selective dual inhibitors of tau phosphorylation and beta-amyloid aggregation, two major pathogenic mechanisms in Alzheimer s disease ACS, Chem Neurosci 2014, in press 207) Angela Stefanachi, Nina Hanke, Leonardo Pisani, Francesco Leonetti, Orazio Nicolotti, Saverio Cellamare, Rolf W. Hartmann and Angelo Carotti Discovery of New 7- Substituted-4-imidazolylmethyl Coumarins and 4 -Susbstituted-2-Imidazolyl Acetophenones Open Analogues as Potent and Selective Inhibitors of Steroid-11βhydroxylase Eur. J. Med. Chem 2014 in press 208) Leonardo Pisani, Roberta Farina, Orazio Nicolotti, Domenico Gadaleta, Ramon Soto- Otero, Marco Catto, Mario Di Braccio, Estefania Mendez-Alvarez, Angelo Carotti In Silico Design of Novel 2H-Chromen-2-one Derivatives as Potent and Selective MAO-B Inhibitors Eur. J. Med. Chem 2014, in press