Cerchia C.; Lavecchia, A. New avenues in artificial-intelligence-assisted drug discovery. Drug Discov. Today, 2023, 28, 4, 103516. DOI:10.1016/j.drudis.2023.103516

Rullo, R.; Cerchia, C.; Nasso, R.; Romanelli, V.; Vendittis, E.; Masullo, M.; Lavecchia, A. Novel Reversible Inhibitors of Xanthine Oxidase Targeting the Active Site of the Enzyme. Antioxidants, 2023,12, 4, 825. DOI:10.3390/antiox12040825.

Laghezza, A.; Cerchia, C.; Genovese, M.; Leuci, R.; Pranzini, E.; Santi, A.; Brunetti, L.; Piemontese, L.; Tortorella, P.; Biswas, A.; Singh, R.P.; Tambe, S.; Ca, S.; Pattnaik, A.K.; Jayaprakash, V.; Paoli, P.; Lavecchia, A.; Loiodice, F. A New Antidiabetic Agent Showing Short- and Long-Term Effects Due to Peroxisome Proliferator-Activated Receptor Alpha/Gamma Dual Agonism and Mitochondrial Pyruvate Carrier Inhibition. J. Med. Chem. 2023, 66, 5, 3566–3587. DOI:10.1021/acs.jmedchem.2c02093

Limone, A.; Veneruso, I.; Izzo, A.; Renna, M.; Bonavita, R.; Piscitelli, S.; Calì, G.; De Nicola, S.; Riccio, P.; D'Argenio, V.; Lavecchia, A.; Sarnataro, D. Activation of Non-Canonical Autophagic Pathway through Inhibition of Non-Integrin Laminin Receptor in Neuronal Cells. Cells 2022, 11, 3, 466. DOI:10.3390/cells11030466

Bellone, M.L.; Fiengo, L.; Cerchia, C.; Cotugno, R.; Bader, A.; Lavecchia, A.; De Tommasi, N.; Piaz, F.D. Impairment of Nucleolin Activity and Phosphorylation by a Trachylobane Diterpene from Psiadia punctulata in Cancer Cells. Int. J. Mol. Sci. 2022, 23, 19, 11390. DOI:10.3390/ijms231911390

Cerchia. C.; Roscetto, E.; Nasso, R.; Catania, M.R.; De Vendittis, E.; Lavecchia, A.; Masullo, M.; Rullo, R. In Silico Identification of Novel Inhibitors Targeting the Homodimeric Interface of Superoxide Dismutase from the Dental Pathogen Streptococcus mutans. Antioxidants 2022, 11, 4, 785. 10.3390/antiox11040785

Sblano, S.; Cerchia, C.; Laghezza, A.; Piemontese, L.; Brunetti, L.; Leuci, R.; Gilardi, F.; Thomas, A.; Genovese, M.; Santi, A.; Tortorella, P.; Paoli, P.; Lavecchia, A.; Loiodice, F. A chemoinformatics search for peroxisome proliferator-activated receptors ligands revealed a new pan-agonist able to reduce lipid accumulation and improve insulin sensitivity. Eur. J. Med. Chem. 2022, 235, 114240. DOI:110.1016/j.ejmech.2022.114240

Cerchia, C.; Lavecchia, A. In Silico Drug Design and Discovery: Big Data for Small Molecule Design. Biomolecules 2023, 13, 1, 44. DOI:10.3390/biom13010044

Corvino, A.; Cerqua, I.; Lo Bianco, A.; Caliendo, G.; Fiorino, F.; Frecentese, F.; Magli, E.; Morelli, E.; Perissutti, E.; Santagada, V.; Cirino, G.; Granato, E.; Roviezzo, F.; Puliti, E.; Bernacchioni, C.; Lavecchia, A.; Donati, C.; Severino, B. Antagonizing S1P3 receptor with cell-penetrating pepducins in skeletal muscle fibrosis. Int. J. Mol. Sci. 2021, 22, 16, 8861. DOI:10.3390/ijms22168861

Tilekar, K.; Hess, J.D.; Upadhyay, N.; Lo Bianco, A.; Schweipert, M.; Laghezza, A.; Loiodice, F.; Meyer-Almes, F.J.; Aguilera, R.J.; Lavecchia, A.; Ramaa, C.S. Thiazolidinedione "Magic Bullets" Simultaneously Targeting PPAR gamma and HDACs: Design, Synthesis, and Investigations of their In Vitro and In Vivo Antitumor Effects. J. Med. Chem. 2021, 64, 10, 6949-6971. DOI:10.1021/acs.jmedchem.1c00491

Rabuffetti, M.; Rinaldi, F.; Lo Bianco, A.; Speranza, G.; Ubiali, D.; De Moraes, M.C.; Da Silva, L.C.R.P.; Massolini, G.; Calleri, E.; Lavecchia, A. Discovery of a Novel Inhibitor of Human Purine Nucleoside Phosphorylase by a Simple Hydrophilic Interaction Liquid Chromatography Enzymatic Assay. ChemMedChem 2021, 16, 8, 1325-1334 DOI:10.1002/CMDC.202000874

Upadhyay, N.; Tilekar, K.; Loiodice, F.; Anisimova, N.Y.; Spirina, T.S.; Sokolova, D.V.; Smirnova, G.B.; Choe, J.Y.; Meyer-Almes, F.J.; Pokrovsky, V.S.; Lavecchia, A.; Ramaa, C.S. Pharmacophore hybridization approach to discover novel pyrazoline-based hydantoin analogs with anti-tumor efficacy. Bioorg. Chem. 2021, 107, 104527. DOI:10.1016/j.bioorg.2020.204527

Yasmin, S.; Cerchia, C.; Badavath, V.N.; Laghezza, A.; Dal Piaz, F.; Mondal, S.K.; Atlı, Ö.; Baysal, M.; Vadivelan, S.; Shankar, S.; Siddique, M.U.M.; Pattnaik, A.K.; Singh, R.P.; Loiodice, F.; Jayaprakash, V.; Lavecchia, A. A Series of Ferulic Acid Amides Reveals Unexpected Peroxiredoxin 1 Inhibitory Activity with in vivo Antidiabetic and Hypolipidemic Effects. ChemMedChem 2021, 16, 3, 484-498 DOI:10.1002/cmdc.202000564

Bhattacharya, A.; Izzo, A.; Mollo, N.; Napolitano, F.; Limone, A.; Margheri, F.; Mocali, A.; Minopoli, G.; Lo Bianco, A.; Di Maggio, F.; D'Argenio, V.; Montuori, N.; Lavecchia, A.; Sarnataro, D. Inhibition of 37/67kDa Laminin-1 Receptor Restores APP Maturation and Reduces Amyloid-beta in Human Skin Fibroblasts from Familial Alzheimer's Disease. J. Pers. Med. 2020, 10, 4, 232. DOI:10.3390/jpm10040232

Yasmin, S.; Cerchia, C.; Badavath, V.N.; Laghezza, A.; Dal Piaz, F.; Mondal, S.K.; Atli, O.; Baysal, M.; Vadivelan, S.; Shankar, S.; Siddique, M.U.M.; Pattnaik, A.K.; Singh, R.P.; Loiodice, F.; Jayaprakash, V.; Lavecchia, A. Series of Ferulic Acid Amides Reveals Unexpected Peroxiredoxin 1 Inhibitory Activity with in vivo Antidiabetic and Hypolipidemic Effects. ChemMedChem 2020, 16, 3, 484-498. DOI:10.1002/cmdc.202000564

Aliotta, F.; Nasso, R.; Rullo, R.; Arcucci, A.; Avagliano, A.; Simonetti, M.; Sanita, G.; Masullo, M.; Lavecchia, A.; Ruocco, M.R.; De Vendittis, E. Inhibition mechanism of naphthylphenylamine derivatives acting on the CDC25B dual phosphatase and analysis of the molecular processes involved in the high cytotoxicity exerted by one selected derivative in melanoma cells. J. Enzym. Inhib. 2020, 35, 1, 1866-1878. DOI:10.1080/14756366.2020.1819257

Tilekar, K.; Upadhyay, N.; Meyer-Almes, F.J.; Loiodice, F.; Anisimova, N.Y.; Spirina, T.S.; Sokolova, D.V.; Smirnova, G.B.; Choe, J.Y.; Pokrovsky, V.S.; Lavecchia, A.; Ramaa, C.S. Synthesis and Biological Evaluation of Pyrazoline and Pyrrolidine-2,5-dione Hybrids as Potential Antitumor Agents. ChemMedChem. 2020, 15, 19, 1813-1825. DOI:10.1002/CMDC.202000458

Ammazzalorso, A.; Bruno, I.; Florio, R.; De Lellis, L.; Laghezza, A.; Cerchia, C.; De Filippis, B.; Fantacuzzi, M.; Giampietro, L.; Maccallini, C.; Tortorella, P.; Veschi, S.; Loiodice, F.; Lavecchia, A.; Cama, A.; Amoroso, R. Sulfonimide and Amide Derivatives as Novel PPAR alpha Antagonists: Synthesis, Antiproliferative Activity, and Docking Studies. ACS Med. Chem. Lett. 2020, 11, 5, 624-632. DOI:10.1021/ACSMEDCHEMLETT.9B00666

Bhattacharya, A.; Limone, A.; Napolitano, F.; Cerchia, C.; Parisi, S.; Minopoli, G.; Montuori, N.; Lavecchia, A.; Sarnataro, D. APP Maturation and Intracellular Localization Are Controlled by a Specific Inhibitor of 37/67 kDa Laminin-1 Receptor in Neuronal Cells. Int. J. Mol. Sci. 2020, 21, 5, 1738. DOI:10.3390/IJMS21051738

Pedatella, S.; Cerchia, C.; Manfra, M.; Cioce, A.; Bolognese, A.; Lavecchia, A. Antitumor agents 7. Synthesis, antiproliferative activity and molecular modeling of new L-lysine-conjugated pyridophenoxazinones as potent DNA- binding ligands and topoisomerase II proportional to inhibitors. Eur. J. Med Chem. 2020, 187, 111960. DOI:10.1016/j.ejemech.2019.111960

Cerchia, C.; Nasso, R.; Mori, M.; Villa, S.; Gelain, A.; Capasso, A.; Aliotta, F.; Simonetti, M.; Rullo, R.; Masullo, M.; De Vendittis, E.; Ruocco, M. R.; Lavecchia A. Discovery of Novel Naphthylphenylketone and Naphthylphenylamine Derivatives as Cell Division Cycle 25B (CDC25B) Phosphatase Inhibitors: Design, Synthesis, Inhibition Mechanism, and in Vitro Efficacy against Melanoma Cell Lines. J Med Chem. 2019, 62, 15, 7089-7110. DOI:10.1021/acs.jmedchem.9b00632

Lavecchia A. Deep learning in drug discovery: opportunities, challenges and future prospects. Drug Discov Today 2019. DOI:10.1016/j.drudis.2019.07.006

Giampietro, L.; Laghezza, A.; Cerchia, C.; Florio, R.; Recinella, L.; Capone, F.; Ammazzalorso, A.; Bruno, I.; De Filippis, B.; Fantacuzzi, M.; Ferrante, C.; Maccallini, C.; Tortorella, P.; Verginelli, F.; Brunetti, L.; Cama, A.; Amoroso, R.; Loiodice, F.; Lavecchia A. Novel Phenyldiazenyl Fibrate Analogues as PPAR α/γ/δ Pan-Agonists for the Amelioration of Metabolic Syndrome. ACS Med Chem Lett. 2019, 10, 4, 545-551. DOI:10.1021/acsmedchemlett.8b00574

Sabatino, L.; Ziccardi, P.; Cerchia, C.; Muccillo, L.; Piemontese, L.; Loiodice, F.; Colantuoni, V.; Lupo, A.; Lavecchia A. Chiral phenoxyacetic acid analogues inhibit colon cancer cell proliferation acting as PPARγ partial agonists. Sci Rep. 2019, 9, 1, 5434. DOI:10.1038/s41598-019-41765-2

Lavecchia A.; Cerchia, C. Recent advances in developing PCSK9 inhibitors for lipid-lowering therapy. Future Med Chem. 2019, 11, 5, 423-441. DOI:10.4155/fmc-2018-0294

Ettari, R.; Cerchia, C.; Maiorana, S.; Guccione, M.; Novellino, E.; Bitto, A.; Grasso, S.; Lavecchia, A.; Zappalà, M. Development of Novel Amides as Noncovalent Inhibitors of Immunoproteasomes. ChemMedChem 2019, 14, 8, 842-852. DOI:10.1002/cmdc.201900028

Laghezza A.; Piemontese L.; Cerchia C.; Montanari R.; Capelli D.; Giudici M.; Crestani M.; Tortorella P.; Peiretti F.; Pochetti G.; Lavecchia A.; Loiodice F. Identification of the First PPARα/γ Dual Agonist Able To Bind to Canonical and Alternative Sites of PPARγ and To Inhibit Its Cdk5-Mediated Phosphorylation. J Med Chem. 2018,61,8282-8298 DOI:10.1021/acs.jmedchem.8b00835

Lavecchia A.; Cerchia C. Selective PPARγ modulators for Type 2 diabetes treatment: how far have we come and what does the future hold? Future Med Chem. 2018,10,703-705. DOI:10.4155/fmc-2018-0021

Petrelli, R.; Scortichini, M.; Belardo, C.; Boccella, S.; Luongo, L.; Capone, F.; Kachler, S.; Vita, P.; Del Bello, F.; Maione, S.; Lavecchia A.; Klotz, K.; Cappellacci, L.; Structure-Based Design, Synthesis, and In Vivo Antinociceptive Effects of Selective A1 Adenosine Receptor Agonists J. Med. Chem. 2018, 61, 1, 305-318. DOI:10.1021/acs.jmedchem.7b01399

Napolitano, F.; Rossi, F.W.; Pesapane, A.; Varricchio, S.; Ilardi, G.; Mascolo, M.; Staibano, S.; Lavecchia, A.; Ragno, P.: Selleri, C.; Marone, G.; Matucci-Cerinic, M.; de Paulis, A.; Montuori, N.; N-Formyl Peptide Receptors Induce Radical Oxygen Production in Fibroblasts Derived From Systemic Sclerosis by Interacting With a Cleaved Form of Urokinase Receptor Front Immunol. 2018,9,574. DOI:10.3389/fimmu.2018.00574

Cerchia, C.; Dimova, D.; Lavecchia, A.; Bajorath, J.; Exploring Structural Relationships between Bioactive and Commercial Chemical Space and Developing Target Hypotheses for Compound Acquisition ACS Omega 2017, 2, 11, 7760-7763. DOI:10.1021/acsomega.7b01338

Yasmin S.; Capone F.; Laghezza A.; Dal Piaz F.; Loiodice F.; Vijayan V.; Devadasan V.; Mondal S. K.; Atlı O.; Baysal M.; Pattnaik A. K.;Jayaprakash V.; Lavecchia A. Novel Benzylidene Thiazolidinedione Derivatives as Partial PPARγ Agonists and their Antidiabetic Effects on Type 2 Diabetes. Sci. Rep. 2017, 7, 14453. DOI:10.1038/s41598-017-14776-0

Mauro, C.D.; Pesapane, A.; Formisano, L.; Rosa, R.; D’Amato, V.; Ciciola, P.; Servetto, A.; Marciano, R.; Orsini, R.C.; Monteleone, F.; Zambrano, N.; Fontanini, G.; Servadio, A.; Pignataro, G.; Grumetto, L.; Lavecchia, A.; Bruzzese, D.; Iaccarino, A.; Troncone, G.; Veneziani, B.M.; Montuori, N.; Placido, S.; Bianco, R. Urokinase-type Plasminogen Activator Receptor (uPAR) Expression Enhances Invasion and Metastasis in RAS Mutated Tumors. Sci. Rep. 2017, 7, 9388. DOI:10.1038/s41598-017-10062-1

Cerchia, C.; Lavecchia, A. Small Molecule Drugs and Targeted Therapy for Melanoma: Current Strategies and Future Directions. Curr. Med. Chem. 2017, 24, 2312-2344. DOI:10.2174/0929867324666170414163937

Petrelli, R.; Scortichini, M.; Kachler, S.; Boccella, S.; Cerchia, C.; Torquati, I.; Del Bello, F.; Salvemini, D.; Novellino, E.; Luongo, L.; Maione, S.; Jacobson, K.; Lavecchia, A.; Klotz, K.-N.; Cappellacci, L. Exploring the Role of N6-Substituents in Potent Dual Acting 5'-C-Ethyl-Tetrazolyl-Adenosine Derivatives: Synthesis, Binding, Functional Assays and Antinociceptive Effects in Mice. J. Med. Chem. 2017, 60, 4327-4341. DOI:10.1021/acs.jmedchem.7b00291

Brenner, A.; Reikvam, H.; Rye, K.; Hagen, K.; Lavecchia, A.; Bruserud, Ø. CDC25 Inhibition in Acute Myeloid Leukaemia - A Study of Patient Heterogeneity and the Effects of Different Inhibitors. Molecules 2017, 22, 446. DOI:10.3390/molecules22030446

Piemontese, L.; Cerchia, C.; Laghezza, A.; Ziccardi, P.; Sblano, S.; Tortorella, P.; Iacobazzi, V.; Infantino, V.; Convertini, P.; Lupo, A.; Colantuoni, V.; Lavecchia, A.; Loiodice, F. New Diphenylmethane Derivatives with Peroxisome Proliferator-Activated Receptor Alpha/Gamma Dual Agonist Activity, Anti-Proliferative Effects, and Ability To Induce Mitochondrial Biogenesis and Carnitine Shuttle System Gene Expression. Eur. J. Med. Chem. 2017, 127, 379–397. DOI:10.1016/j.ejmech.2016.12.047

Vasaturo, M.; Fiengo, L.; De Tommasi, N.; Sabatino, L.; Ziccardi, P.; Colantuoni,V.; Bruno, M.; Cerchia,C.; Novellino, E.;Lupo, A.; Lavecchia, A.; Dal Piaz, F. A Compound-Based Proteomic Approach Discloses 15-Ketoatractyligenin Methyl Ester As A New PPARγ Partial Agonist with Anti-Proliferative Ability. Sci Rep. 2017, 7, 41273. DOI:10.1038/srep41273

Di Giovanni, C.; Novellino, E.; Chilin, A.; Lavecchia, A.; Marzaro, G. Investigational Drugs Targeting Cyclin-Dependent Kinases for the Treatment of Cancer: an Update on Recent Findings (2013-2016). Exp. Opin. Invest. Drugs 2016, 25, 1215-1230. DOI:10.1080/13543784.2016.1234603

Capelli, C.; Cerchia, C.; Montanari,R.; Loiodice, F.; Tortorella, P.; Laghezza, A.; Pochetti, G.; Lavecchia, A. Structural Basis for PPAR Partial or Full Activation Revealed by a Novel Ligand Binding Mode. Sci. Rep. 2016, 6, 34792. DOI:10.1038/srep34792

Caiazzo, E.; Maione, F.; Morello, S.; Lapucci, A.; Paccosi, S.; Steckel, B.; Lavecchia, A.; Parenti, A.; Iuvone, T.; Schrader, J.; Ialenti, A.; Cicala, C. Adenosine Signalling Mediates the Anti-Inflammatory Effects of the COX-2 Inhibitor Nimesulide. Biochem. Pharm. 2016, 112, 72-81. DOI:10.1016/j.bcp.2016.05.006

Di Giovanni, C.; Ettari, R.; Sarno, S.; Rotondo, A.; Bitto, A.; Squadrito, F.; Altavilla, D.; Schirmeister, T.; Novellino, E.; Grasso, S.; Zappalà, M.; Lavecchia, A. Identification of Noncovalent Proteasome Inhibitors with High Selectivity for Chymotrypsin-Like Activity by a Multistep Structure-Based Virtual Screening. Eur.J. Med. Chem. 2016, 121, 578-591. DOI:10.1016/j.ejmech.2016.05.049

Sarnataro, D.; Pepe, A.; Altamura, G.; De Simone, I.; Pesapane, A.; Nitsch, L.; Montuori, N.; Lavecchia, A.; Zurzolo, C. The 37/67 kDa Laminin Receptor (LR) Inhibitor, NSC47924, Affects LR Cell Surface Localization and Interaction with the Cellular Prion Protein. Sci. Rep. 2016, 6, 24457. DOI:10.1038/srep24457

Perrone, M. G.; Vitale, P.; Panella, A.; Ferorelli, S.; Contino, L.; Lavecchia, A.; Scilimati, A. Discovery of Isoxazole-based Scaffold Inhibitors Targeting Cyclooxygenase(COX)s. ChemMedChem 2016, 11, 1172-87. DOI:10.1002/cmdc.201500439

Zurlo, D.; Ziccardi, P.; Votino, C.; Cerchia, C.; Dal Piaz, F.; Dallavalle, S.; Moricca, S.; Novellino, E.; Lavecchia, A.; Colantuoni, V.; Lupo, A. Cladosporols A and B from Cladosporium Tenuissimum Inhibit Proliferation and Induce Apoptosis through the Modulation of Peroxisome Proliferator-activated Receptor γ. Biochem. Pharm. 2016, 108, 22-35. DOI:10.1016/j.bcp.2016.03.007

De Falco, F.; Di Giovanni, C.; Cerchia, C.; De Stefano, D.; Capuozzo, A.; Irace, C.; Iuvone, T.; Santamaria, R.; Carnuccio, R.; Lavecchia, A. Novel Non-Peptide Small Molecules Preventing IKKβ/NEMO Association Inhibit NF-κB Activation in LPS-Stimulated J774 Macrophages. Biochem. Pharm. 2016, 104, 83-94. DOI:10.1016/j.bcp.2016.01.008

Capasso, A.; Cerchia, C.; Di Giovanni, C.; Granato, G.; Albano, F.; Romano, S.; De Vendittis, E.; Ruocco, M.R.; Lavecchia, A. Ligand-Based Chemoinformatic Selection of New Inhibitors of CDC25 Dual Specificity Phosphatases and Their In Vitro Efficacy Against Melanoma Cells. Oncotarget 2015, 6, 40202-40222. DOI:10.18632/oncotarget.5473

Lavecchia, A.; Cerchia C. In Silico Methods to Address Polypharmacology: Current status, Applications and Future Perspectives. Drug Disc. Today 2016, 21, 288-298. DOI:10.1016/j.drudis.2015.12.007

Lavecchia, A.; Di Giovanni, C. Amorfrutins are efficient modulators of peroxisome proliferator-activated receptor gamma (PPARγ) with potent antidiabetic and anticancer properties: a patent evaluation of WO2014177593 A1. Expert Opin. Ther. Pat. 2015, 25, 1341-1347. DOI:10.1517/13543776.2015.1076393

Pesapane, A.; Di Giovanni, C.; Rossi, F.W.; Alfano, D.; Formisano, L.; Ragno, P.; Selleri, C.; Montuori, N.; Lavecchia, A. Discovery of New Small Molecules Inhibiting 67 KDa Laminin Receptor Interaction with Laminin and Cancer Cell Invasion. Oncotarget 2015, 6, 18116-18133. DOI:10.18632/oncotarget.4016

Petrelli, R.; Torquati, I.; Kachler, S.; Luongo, L.; Maione, S.; Franchetti, P.; Grifantini, M.; Novellino, E.; Lavecchia, A.; Klotz, K-N, Cappellacci, L. 5’-C-Tetrazolyl-Ethyl-N6-Substituted Adenosine and 2-Chloro-Adenosine Derivatives as Highly Potent Dual Acting A1 Adenosine Receptor Agonists and A3 Adenosine Receptor Antagonists. J. Med. Chem. 2015, 58, 2560-2566. DOI:10.1021/acs.jmedchem.5b00074

Laghezza, A.; Montanari, R.; Lavecchia, A.; Piemontese, L.; Pochetti, G.; Iacobazzi, V.; Infantino, V.; Capelli, D.; De Bellis, M.; Liantonio, A.; Pierno, S.; Tortorella, P.; Conte Camerino, D.; Loiodice, F. On the Metabolically Active Form of Metaglidasen: Improved Synthesis and Investigation of Its Peculiar Activity on Peroxisome Proliferator-Activated Receptors (PPARs) and Skeletal Muscle Function. ChemMedChem 2015, 10, 555-565. DOI:10.1002/cmdc.201402462

Piemontese, L.; Fracchiolla, G.; Carrieri, A.; Parente, M.; Laghezza, A.; Carbonara, G.; Sblano, S.; Tauro, M.; Gilardi, F.; Tortorella, P.; Lavecchia, A.; Crestani, M.; Desvergne, B.; Loiodice, F. Design, Synthesis and Biological Evaluation of a Class of Bioisosteric Oximes of the Novel Dual Peroxisome Proliferator-Activated Receptor α/γ Ligand LT175. Eur. J. Med. Chem. 2015, 90, 583-594. DOI:10.1016/j.ejmech.2014.11.044

De Filippis, B.; Linciano, P.; Ammazzalorso, A.; Di Giovanni, C.; Fantacuzzi, M.; Giampietro, L.; Laghezza, A.; Maccallini, C.; Tortorella, P.; Lavecchia, A.; Loiodice, F.; Amoroso, R. Structural Development Studies of PPARs Ligands Based on Tyrosine Scaffold. Eur. J. Med. Chem. 2015, 89, 817-825. DOI:10.1016/j.ejmech.2014.10.083

Lavecchia, A. Machine-Learning Approaches in Drug Discovery: Methods and Applications. Drug Disc. Today 2015, 20, 318-331. DOI:10.1016/j.drudis.2014.10.012

Brenner, A.K.; Reikvam, H.; Lavecchia, A.; Bruserud, Ø. Therapeutic Targeting the Cell Division Cycle 25 (CDC25) Phosphatases in Human Acute Myeloid Leukemia — The Possibility to Target Several Kinases through Inhibition of the Various CDC25Isoforms. Molecules 2014, 19, 18414-18447. DOI:10.3390/molecules191118414

Troiano, V. Ettari, R.; Micale, N.; Cerchia, C.; Schirmeister, T.; Novellino, E.; Grasso, S.; Lavecchia, A.; Zappalà, M. Optimization of Peptidomimetic Boronates Bearing a P3 Bicyclic Scaffold As Proteasome Inhibitors. Eur. J. Med. Chem. 2014, 83, 1-14. DOI:10.1016/j.ejmech.2014.06.017

Sabatino, L.; Pancione, M.; Votino, C.; Colangelo, T.; Lupo, A.; Novellino, E.; Lavecchia, A.; Colantuoni, V. Emerging Role of the β-Catenin-PPARγ Axis in the Pathogenesis of Colorectal Cancer. World J Gastroenterol. 2014, 20, 7137-7151. DOI:10.3748/wjg.v20.i23.7137

Scarbaci, K.; Troiano, V.; Ettari, R.; Pinto, A.; Micale, N.; Di Giovanni, C.; Cerchia, C.; Schirmeister, T.; Novellino, E.; Lavecchia, A.; Zappalà, M.; Grasso, S. Development of Novel Pseudopeptides Selective Peptidomimetics, Containing a Boronic Acid Moiety, Targeting the 20S Proteasome As Anticancer Agents. ChemMedChem. 2014, 9, 1801-1816. DOI:10.1002/cmdc.201402075

Gilardi, F.; Giudici, M.; Mitro, N.; Maschi, O.; Guerrini, U.; Rando, G.; Maggi, A.; Cermenati, G.; Laghezza, A.; Loiodice, F.; Pochetti, G.; Lavecchia, A.; Caruso, D.; De Fabiani, E.; Bamberg, K.; Crestani, M. LT175 is a novel PPARα/γ ligand with potent insulin sensitizing effects and reduced adipogenic properties. J. Biol. Chem. 2014, 289, 6908-6920. DOI:10.1074/jbc.M113.506394

Lavecchia, A.; Cerchia, C.; Di Giovanni, C. Novel Inhibitors of STAT3 Signaling Pathway: An Update on the Recent Patent Literature. Expert Opin. Ther. Pat. 2014, 24, 383-400. DOI:10.1517/13543776.2014.877443

Scarbaci, K.; Troiano, V.; Micale,N.; Ettari, R.; Di Giovanni, C.; Cerchia, C.; Grasso, S.; Novellino, E.; Schirmeister,T.; Lavecchia, A.; Zappalà, M. Identification of a new series of amides as non-covalent proteasome inhibitors. Eur. J. Med. Chem. 2014, 76, 1-9. DOI:10.1016/j.ejmech.2014.01.022

Vitale,P.; Perrone,M.G.; Malerba,P.; Lavecchia, A.; Scilimati, A. Selective COX-1 Inhibition As a Target of Novel Theranostic Diarylisoxazoles. Eur. J. Med. Chem. 2014, 74, 606-618. DOI:10.1016/j.ejmech.2013.12.023

Lavecchia, A.; Di Giovanni, C. Virtual Screening Strategies in Drug Discovery: a Critical Review. Curr. Med. Chem. 2013, 23, 2839-2860.

Rea, V.E.A.; Lavecchia, A.; Di Giovanni, C.; Rossi, F.W.; Gorrasi, A.; De Paulis, A.; Ragno, P.; Montuori, N. Discovery of New Small Molecules Targeting the Vitronectin Binding Site of the Urokinase Receptor That Block Cancer Cell Invasion. Mol. Canc.Ther. 2013, 12, 1402-1416. DOI:10.1021/jm301905a

Vitale, P.; Tacconelli, S.; Perrone, M.G.; Malerba, L.P.; Simone, L.; Scilimati, A.; Lavecchia, A.; Dovizio, M.; Marcantoni, B.; Bruno, A.; Patrignani, P. Synthesis, Pharmacological Characterization and Docking Analysis of a Novel Family of Diarylisoxazoles as Highly Selective COX-1 Inhibitors. J. Med. Chem. 2013, 56, 4277-4299. DOI:10.3748/wjg.v20.i23.7137

Lavecchia, A.; Di Giovanni, C.; Cerchia, C.; Russo, A.; Russo, G.; Novellino E. Discovery of a Novel Small Molecule Inhibitor Targeting the Frataxin/Ubiquitin Interaction via Structure-Based Virtual Screening and Bioassays. J. Med. Chem. 2013, 56, 2861-2873. DOI:10.1021/jm3017199

Micale, N.; Ettari,R.; Lavecchia, A.; Di Giovanni,C.; Scarbaci, K.; Troiano,V.; Grasso, S.; Novellino, E.; Schirmeister, T.; Zappalà, M. Development of Peptidomimetic Boronates as Proteasome Inhibitors. Eur. J. Med. Chem. 2013, 64, 23-34. DOI:10.1016/j.ejmech.2013.03.032

Carrieri, A.; Giudici, M.; Parente, M.; De Rosas, M.; Piemontese, L.; Fracchiolla, G.; Laghezza, A.; Tortorella, P.; Carbonara, G.; Lavecchia, A.; Gilardi, F.; Crestani, M.; Loiodice, F. Molecular Determinants for Nuclear Receptors Selectivity: Chemometric Analysis, Docking and Site-Directed Mutagenesis of Dual Peroxisome Proliferator-Activated Receptors α/γ Agonists. Eur. J. Med. Chem. 2013, 63C, 321-332. DOI:10.1021/jm301018z

Laghezza, A.; Pochetti, G.; Lavecchia, A.; Fracchiolla, G.; Faliti, S.; Piemontese, L.; Montanari, R.; Di Giovanni, C.; Iacobazzi, V.; Infantino, V.; Tortorella, P.; Loiodice, F. New 2-Aryloxy-3-phenyl-propanoic Acids as Potent Peroxisome Proliferator-Activated Receptors α/γ Dual Agonists Able To Upregulate the Mitochondrial Carnitine Shuttle System Gene Expression. J. Med. Chem. 2013, 56, 60−72. DOI:10.1021/jm301018z

Lavecchia, A.; Di Giovanni, C.; Pesapane,A.; Montuori, N.; Ragno,P.; Martucci, N.M.; Masullo,M.; De Vendittis,E.; Novellino, E. Discovery of New Inhibitors of Cdc25B Dual Specificity Phosphatases by Structure-Based Virtual Screening. J. Med. Chem. 2012, 55, 4142-4158. DOI:10.1021/jm201624h

Di Giovanni, C.; Grottesi,A.; Lavecchia, A. Conformational Switch of a Flexible Loop in Human Laminin Receptor Determines Laminin-1 Interaction. Eur. Biophys. J. 2012, 41, 353-358. DOI:10.1007/s00249-012-0793-9

Fracchiolla, G.; Laghezza, A.; Piemontese, L.; Parente, M.; Lavecchia, A.; Pochetti, G.; Montanari, R.; Di Giovanni, C.;Carbonara, G.; Tortorella, P.; Novellino, E.; Loiodice, F. Synthesis, Biological Activity and Molecular Investigation of Fluorinated PPAR α/γ Dual Agonists. Bioorg. Med. Chem. 2012, 20, 2141–2151. DOI:10.1016/j.bmc.2012.01.025

Perrone,M.G.; Vitale,P.; Malerba,P.; Altomare,A.; Lavecchia, A.; Di Giovanni,C.; Novellino,E.; Scilimati, A. Core Ring Nature in Diarylheterocycle COX-1 Inhibitors. ChemMedChem. 2012, 7, 629-641. DOI: 10.1002/cmdc.201100530

Lavecchia, A.; Di Giovanni, C.; Novellino, E. CDC25 Phosphatase Inhibitors: An Update. Mini Rev. Med. Chem. 2012, 12, 62-73.

Calleri, E.;Fracchiolla, G.; Montanari, R.; Pochetti, G.; Lavecchia, A.; Loiodice, F.; Laghezza, A.; Piemontese, L.; Massolini, G. Temporini, C. Frontal Affinity Chromatography with MS Detection of the Ligand Binding Domain of PPARγ Receptor: Ligand Affinity Screening and Stereoselective Ligand-Macromolecule Interaction. J. Chromatogr. A2012, 1232, 84-92. DOI:10.1016/j.chroma.2011.10.037

Porcelli, L.; Gilardi, F.; Laghezza, A.; Piemontese, L.; Mitro, N.; Azzariti, A.; Altieri, F.; Cervoni, L.; Fracchiolla, G.; Giudici, M.; Guerrini, U.; Lavecchia, A.; Montanari, R.; Di Giovanni, C.; Paradiso, A.; Pochetti, G.; Simone, G. M.; Tortorella, P.; Crestani, M.; Loiodice, F. Synthesis, Characterization and Biological Evaluation of Ureidofibrate-like Derivatives Endowed with Peroxisome Proliferator-Activated Receptor Activity. J. Med. Chem. 2012, 55, 37-54. DOI:10.1021/jm201306q

La Regina, G.; Bai, R.; Rensen, W.; Coluccia, A.; Piscitelli, F.; Gatti, V.; Bolognesi, A.; Lavecchia, A.; Granata, I.; Porta, A.; Maresca, B.; Soriani, A.; Iannitto, M.L.; Mariani, M.; Santoni, A.; Brancale, A.; Ferlini, C.; Dondio, G.; Varasi, M.; Mercurio, C.; Hamel, E.; Lavia, P.; Novellino, E.; Silvestri, R. Design and Synthesis of 2-Heterocyclyl-3-arylthio-1H-indoles as Potent Tubulin Polymerization and Cell Growth Inhibitors with Improved Metabolic Stability. J. Med. Chem. 2011, 54, 8394-8406. DOI:10.1021/jm2012886

Lavecchia, A.; Di Giovanni, C.; Novellino, E. STAT-3 Inhibitors: State of the Art and New Horizons for Cancer Treatment Curr. Med. Chem. 2011, 18, 2359-2375.

Silvestri, R.; Ligresti, A.; La Regina, G.; Piscitelli, F.; Gatti, V.; Lavecchia, A.; Brizzi, A.; Pasquini,S.;Allarà, M.; Fantini, N.; Carai, M.A.; Bigogno, C.; Rozio, M.G.; Sinisi, R.; Novellino, E.; Colombo, G.; Di Marzo, V.; Dondio, G.; Corelli, F. Synthesis and Biological Evaluation of New N-Alkyl 1-Aryl-5-(1H-pyrrol-1-yl)-1H-pyrazole-3-carboxamide as Cannabinoid Receptor Ligands. Eur. J. Med. Chem. 2010, 45, 5878-5886. DOI:10.1016/j.ejmech.2010.09.053

Pochetti, G.; Mitro,N.; Lavecchia, A.; Gilardi, F.; Besker, N.; Scotti,E.; Aschi, M.; Re, N.; Fracchiolla, G.; Laghezza, A.; Tortorella, P.; Montanari, R.; Novellino, E.; Mazza, F.; Crestani, M.; Loiodice, F. Structural Insight into Peroxisome Proliferator-Activated Receptor Gamma Binding of Two Ureidofibrate-Like Enantiomers by Molecular Dynamics,Cofactor Recruitment Analysis and Site-Directed Mutagenesis. J. Med. Chem. 2010, 53, 4354-4366. DOI:10.1021/jm9013899

Lavecchia, A.; Di Giovanni, C.; Novellino, E. Inhibitors of Cdc25 Phosphatases as Anticancer Agents - A Patent Review. Expert Opin. Ther. Pat. 2010, 20, 405-425. DOI:10.1517/13543771003623232

Fracchiolla, G.; Laghezza, A.; Piemontese, L.; Tortorella, P.; Mazza, F.; Montanari, R.; Pochetti, G.; Lavecchia, A.; Novellino, E.; Pierno, S.; Conte Camerino, D.; Loiodice, F. Discovery of New Inhibitors of Cdc25B Dual Specificity Phosphatases by Structure-Based Virtual Screening. J. Med. Chem. 2009, 52, 6382-6393. DOI:10.1021/jm900941b

Dalla Via, L.; Magno, S.M.; Gia, O.; Marini, A.M.; Da Settimo, F.; Salerno, S.; La Motta, C.; Simorini, F.; Taliani, S.; Lavecchia, A.; Di Giovanni, C.; Brancato, G.; Barone,V.;Novellino, E. Benzothiopyranoindole-Based Antiproliferative Agents: Synthesis, Cytotoxicity, Nucleic Acids Interaction, and Topoisomerases Inhibition Properties. J. Med. Chem. 2009, 52, 5429-5441. DOI:10.1021/jm900627v

Silvestri, R.; Ligresti, A.; La Regina, G.; Piscitelli, F.; Gatti, V.; Brizzi, A.; Pasquini,S.; Lavecchia, A.; Allarà, M.; Fantini, N.; Carai, M.A.M.; Novellino, E.; Colombo, G.; Di Marzo, V.; Corelli, F. Synthesis, Cannabinoid Receptor Affinity, Molecular Modeling Studies and in Vivo Pharmacological Evaluation of New Substituted 1-Aryl-5-(1H-pyrrol-1-yl)-1H-pyrazole-3-carboxamides. 2. Effect of the 3-Carboxamide Substituent on the Affinity and Selectivity Profile. Bioorg. Med. Chem. 2009, 17, 5549-5564. DOI:10.1016/j.bmc.2009.06.027

Lavecchia, A.; Di Giovanni, C.; Novellino, E. Cdc25A and B Dual-Specificity Phosphatase Inhibitors: Potential Agents for Cancer Therapy. Curr. Med. Chem.2009, 16, 1831-1849.

Franchetti, P.; Cappellacci, L.; Vita, P.; Petrelli, R.; Lavecchia, A..; Falgner, N.; Kachler, S.; Klotz, K.-N.; Marabese, I.; Luongo, L.; Maione, S.; Grifantini, M. N6-Cycloalkyl- and N6-Bicycloalkyl-C5'(C2')-Modified Adenosine Derivatives As High-Affinity and Selective Agonists at the Human A1 Adenosine Receptor with Antinociceptive Effects in Mice. J. Med. Chem. 2009, 52, 2393-2406. DOI:10.1021/jm801456g

Piscitelli, F.; Coluccia, A.; Brancale, A.; La Regina, G.; Sansone,A.; Giordano,C.; Balzarini, J.; Maga, G.; Zanoli, S.; Samuele,A.; Cirilli,R.; La Torre,L.; Lavecchia, A.; Novellino,E.; Silvestri, R. Indolylarylsulfones Bearing Natural and Unnatural Amino Acids. Discovery of Potent Inhibitors of HIV-1 Non-Nucleoside Wild Type and Resistant Mutant Strains Reverse Transcriptase and Coxsackie B4 Virus. J. Med. Chem. 2009, 52, 1922-1934. DOI:10.1021/jm801470b

La Motta, C.; Sartini, S.; Mugnaini, L.; Salerno, S.; Simorini, F.; Taliani, S.; Marini, A. M.; Da Settimo, F.; Lavecchia, A.; Novellino, E.; Antonioli, L.; Fornai, M.; Blandizzi, C.; Del Tacca, M. Exploiting the Pyrazolo[3,4-d]pyrimidin-4-one Ring System as a Useful Template to Obtain Potent Adenosine Deaminase Inhibitors. J. Med. Chem. 2009, 52, 1681-1692. DOI:10.1021/jm801427r

Lavecchia, A.; Coluccia, A.; Di Giovanni, C.; Novellino, E. Cdc25B phosphatase inhibitors in cancer therapy: latest developments, trends and medicinal chemistry perspective. Anticancer Agents Med. Chem. 2008, 8, 843-856.

Montanari, R.; Saccoccia, F.; Scotti, E.; Crestani, M.; Godio, C.; Gilardi, F.; Loiodice, F.; Fracchiolla, G.; Laghezza, A.; Tortorella, P.; Lavecchia, A.; Novellino, E.; Mazza, F.; Aschi, M.; Pochetti, G. Crystal structure of the peroxisome proliferator-activated receptor gamma (PPARgamma) ligand binding domain complexed with a novel partial agonist: a new region of the hydrophobic pocket could be exploited for drug design. J. Med. Chem. 2008, 51, 7768-7776. DOI:10.1007/s00249-012-0793-9

Bolognese, A.; Correale, G.; Manfra, M.; Esposito, A.; Novellino, E.; Lavecchia, A. Antitumor agents 6. Synthesis, structure-activity relationships, and biological evaluation of spiro[imidazolidine-4,3'-thieno[2,3-g]quinoline]-tetraones and spiro[thieno[2,3-g]quinoline-3,5'-[1,2,4]triazinane]-tetraones with potent antiproliferative activity. Bioorg. Med. Chem. 2008, 16, 9729-9740. DOI:10.1021/jm8007689

La Regina, G.; Silvestri, R.; Gatti, V.; Lavecchia, A.; Novellino, E.; Befani, O.; Turini, P.; Agostinelli, E. Synthesis, structure-activity relationships and molecular modeling studies of new indole inhibitors of monoamine oxidases A and B. Bioorg. Med. Chem. 2008, 16, 9729-9740. DOI:10.1016/j.bmc.2008.09.072

Fracchiolla, G.; Lavecchia, A.; Laghezza, A.; Piemontese, L.; Trisolini, R.; Carbonara, G.; Tortorella, P.; Novellino, E.; Loiodice, F. Synthesis, biological evaluation, and molecular modeling investigation of chiral 2-(4-chloro-phenoxy)-3-phenyl-propanoic acid derivatives with PPARalpha and PPARgamma agonist activity. Bioorg. Med. Chem. 2008, 16, 9498-9510. DOI:10.1016/j.bmc.2008.09.045

Di Santo, R.; Costi, C.; Roux,A.; Miele, G.; Crucitti, G. C.; Iacovo, A.; Rosi, F.; Lavecchia, A.; Marinelli,L.; Di Giovanni, C.; Novellino,E.; Palmisano, L.; Andreotti,M.; Amici, R.; Galluzzo,M. C.; Nencioni,L.; Palamara,A.T.; Pommier, Y.; Marchand, C. Novel Quinolonyl Diketo Acid Derivatives as HIV-1 Integrase Inhibitors: Design, Synthesis, Biological Activities and Molecular Modeling Studies. J. Med. Chem. 2008, 51, 4744-4750. DOI:10.1021/jm8001422

Cappellacci, L.; Franchetti, P.; Vita, P.; Petrelli, R.; Lavecchia, A.; Jayaram, H. N.; Saiko, P.; Szekeres, T.; Grifantini, M. Ribose-Modified Purine Nucleosides as Ribonucleotide Reductase Inhibitors. Synthesis, Antitumor Activity, and Molecular Modeling of N6-Substituted 3'-C-Methyladenosine Derivatives. J. Med. Chem. 2008, 51,4260-4269. DOI:10.1021/jm800205c

Silvestri, R.; Cascio, M.G.; La Regina, G.; Piscitelli, F.; Lavecchia, A.; Brizzi, A.; Pasquini,S.;Botta,M.; Novellino, E.; Di Marzo, V.; Corelli, F. Synthesis, Cannabinoid Receptor Affinity, and Molecular Modeling Studies of Substituted 1-Aryl-5-(1H-pyrrol-1-yl)-1H-pyrazole-3-carboxamides. J. Med. Chem. 2008, 51, 1560-1576. DOI:10.1021/jm070566z

Cappellacci, L.; Franchetti,P.; Petrelli, R.; Vita, P.; Lavecchia, A.; Costa, B.; Spinetti, F.; Martini, C.; Klotz, K. N.; Grifantini,M. 5'-Carbamoyl Derivatives of A1 Adenosine Receptor Agonists Modified at the Ribose Moiety: Affinity, Intrinsic efficacy and Selectivity for A1 Receptor from Different Species. Bioorg. Med. Chem. 2008, 16, 336-353. DOI:10.1016/j.bmc.2007.09.035c

Perissutti, E.; Frecentese, F.; Lavecchia, A.; Santagada, V.; Caliendo, G. Microwave Assisted Synthesis of a Small Library of β-Sheet Mimetics Via Suzuki Coupling Reaction. Tetrahedron 2007, 63, 12779-12785.

La Motta, C.; Sartini, S.; Mugnaini, L.; Simorini, F.; Taliani, S.; Salerno, S.; Marini, A. M.; Primofiore, G.; Da Settimo, F.; Lavecchia, A.; Novellino, E.; Cantore, M.; Failli, P.; Ciuffi, M. Pyrido[1,2-a]pyrimidin-4-one Derivatives as a Novel Class of Selective Aldose Reductase Inhibitors Exhibiting Antioxidant Activity. J. Med. Chem. 2007, 50, 4917-4927. DOI:10.1021/jm070398a

Montes-Gil, A. C.; Zanfolin, M.; Okuyama, C. E.; Lilla, S.; Alves, D. P.; Santagada, V.; Perissutti, E.; Lavecchia, A.; Fiorino, F.; Severino, B.; Caliendo, G.; Priviero, F. B. M.; Mendes, G. D.; Donato, J. L.; de Nuccia, G. Pharmacokinetic Profile of Atenolol Aspirinate. Arch. Pharm. Chem. Life Sci. 2007, 340, 445-455. DOI:10.1002/ardp.200700070

Temporini, C.; Calleri, E.; Fracchiolla, G.; Carbonara, G.; Loiodice, F.; Lavecchia, A.; Tortorella, P.; Brusotti, G.; Massolini, G. Enantiomeric Separation of 2-Aryloxyalkyl- and 2-Arylalkyl-2-aryloxyacetic Acids on a Penicillin G Acylase-based Chiral Stationary Phase: Influence of the Chemical Structure on Retention and Enantioselectivity. J. Pharm. Biomed. Anal. 2007, 45, 211-218. DOI:10.1016/j.jpba.2007.06.005

La Regina, G.; Edler, M. C.; Brancale, A.; Kandil, S.; Coluccia, A.; Piscitelli, F.; Hamel, E.; De Martino, G.; Matesanz, R.; Díaz, J. F.; Scovassi, A. I.; Prosperi, E.; Lavecchia, A.; Novellino, E.; Artico, M.; Silvestri, R. Arylthioindole Inhibitors of Tubulin Polymerization. 3. Biological Evaluation, Structure-Activity Relationships and Molecular Modeling Studies. J. Med. Chem. 2007, 50, 2865-2874. DOI:10.1021/jm061479u

Pochetti, G.; Godio, C.; Mitro, N.; Caruso, D.; Galmozzi, A.; Scurati, S.; Loiodice, F.; Fracchiolla, G.; Tortorella, P.; Laghezza, A.; Lavecchia, A.; Novellino, E.; Mazza, F.; Crestani, M. Insights into the Mechanism of Partial Agonism. Crystal Structures of the Peroxisome Proliferator-Activated Receptor Ligand-Binding Domain in the Complex with two Enantiomeric Ligands. J. Biol. Chem. 2007, 282, 17314-17324. DOI:10.1074/jbc.M702316200

Lavecchia, A. Computer-Aided Engineering of GPCRS and Its Application to Drug Discovery Bentham Science Publishers, 2007; Vol. 3, pp 503-523. DOI:10.2174/978160805201110703010503

Fracchiolla, G.; Laghezza, A.; Piemontese, L.; Carbonara, G.; Lavecchia, A.; Tortorella, P.; Crestani, M.; Novellino, E.; Loiodice, F. Synthesis, Biological Evaluation and Molecular Modeling Investigation of Chiral Phenoxyacetic Acid Analogues with PPARα and PPARγ Agonist Activity. ChemMedChem 2007, 2, 641-654. DOI:10.1002/cmdc.200600307

Cosconati, S.; Marinelli, L.; Lavecchia, A.; Novellino, E. Characterizing the 1,4-Dihydropyridines Binding Interactions in the L-Type Ca2+ Channel: Model Construction and Docking Calculations. J. Med. Chem. 2007, 50, 1504-1513. DOI:10.1021/jm061245a

La Regina, G.; Silvestri, R.;Artico, M.; Lavecchia, A.; Novellino, E.; Befani,O.; Turini,P.; Agostinelli, E. New Pyrrole Inhibitors of Monoamine Oxidase: Synthesis, Biological Evaluation and Structural Determinants of MAO-A and MAO-B Selectivity. J. Med. Chem. 2007, 50, 922-931. DOI:10.1021/jm060882y

Lavecchia, A.; Cosconati, S.; Novellino, E.; Calleri,E.; Temporini, E.; Massolini,G.;Carbonara, G.; Fracchiolla, G.; Loiodice F. Exploring the Molecular Basis of The Enantioselective Binding of Penicillin G Acylase Towards A Series of 2-Aryloxyalkanoic Acids: A Docking and Molecular Dynamics Study. J. Mol. Graph. Model.2007,25, 773-783. DOI:10.1016/j.jmgm.2006.07.001

Lavecchia, A.; Costi, R.; Artico, M.; Miele, G.; Novellino, E.; Bergamini, A.; Crespan, E.; Maga, G.;Di Santo, R. Arylthiopyrrole (AThP) Derivatives as Non-Nucleoside HIV-1 Reverse Transcriptase Inhibitors. Synthesis, Structure-Activity Relationships and Docking Studies.Part 2. ChemMedChem 2006, 1, 1379-1390. DOI:10.1002/cmdc.200600122

Di Santo, R.; Costi, R.; Artico, M.; Miele, G.; Lavecchia, A.; Novellino, E.; Bergamini, A.; Cancio, R.; Maga, G. Arylthiopyrrole (AThP) Derivatives as Non-Nucleoside HIV-1 Reverse Transcriptase Inhibitors. Synthesis, Structure-Activity Relationships and Docking Studies. Part 1. ChemMedChem. 2006, 1, 1367-1378. DOI:10.1002/cmdc.200600119

Silvestri, R.;Marfè,G.; Artico,M.; La Regina,G.; Lavecchia, A.; Novellino,E.; Morgante,M.; Di Stefano,C.; Catalano,G.; Filomeni,G.; Abruzzese,A.; Ciriolo, M. R.; Russo,M. A.; Amadori,S.; Cirilli, R.; La Torre, R.; Sinibaldi Salimei,P. Pyrrolo[1,2-b][1,2,5]benzothiadiazepines (PBTDs): a New Class of Agents endowed with High Apoptotic Activity in Chronic Myelogenous Leukemia K562 Cells and in Cells from Patients at Onset and Imatinib-Resistant. J. Med. Chem. 2006, 49, 5840-5844. DOI:10.1021/jm0602716

Bolognese, A.; Correale, G.; Manfra, M.; Lavecchia, A.; Novellino, E.; Pepe, S. Antitumor Agents 5. Synthesis,Structure-Activity Relationshipsand Biological Evaluation ofDimethyl-5H-pyridophenoxazin-5-ones, Tetrahydro-5H-benzopyridophenoxazin-5-ones and 5H-Benzopyridophenoxazin-5-oneswith Potent Antiproliferative Activity. J. Med. Chem. 2006, 49, 5110-5118. DOI:10.1021/jm050745l

Massolini, G.;Fracchiolla, G.; Calleri, E.;Carbonara, G.; Temporini, E.; Lavecchia, A.; Cosconati, S.; Novellino, E.; Loiodice F. Elucidation of the Enantioselective Recognition Mechanism of a Penicillin G Acylase-Based Chiral Stationary Phase Towards a Series of 2-Aryloxy-2-Aryl-Acetic Acids. Chirality. 2006, 18, 633-643. DOI:10.1002/chir.20300

Ragno, R.; Coluccia, A.; La Regina, G.; De Martino, G.; Piscitelli, F.; Lavecchia, A.; Novellino, E.; Bergamini, A.; Ciaprini, C.; Sinistro, A.; Maga, G.; Crespan, E.; Artico,M.; Silvestri, R. Design, Molecular Modeling, Synthesis, and Anti-HIV-1 Activity of New Indolyl Aryl Sulfones. Novel Derivatives of the Indole-2-carboxamide. J. Med. Chem. 2006, 49, 3172-3184. DOI:10.1021/jm0512490

Lavecchia, A.; Cosconati, S.; Limongelli, V.; Novellino, E. Modeling of Cdc25B Dual-Specifity Protein Phosphatase Inhibitors. Docking of Ligands and Enzymatic Inhibition Mechanism. ChemMedChem. 2006, 1, 540-550. DOI:10.1021/jm0512490

Santagada, V.; Caliendo, G.; Severino, B.; Lavecchia, A.; Perissutti,E.; Fiorino,F.; Zampella,A.; Sepe, V.; Califano, D.; Santelli, G.; Novellino, E. Synthesis, Pharmacological Evaluation and Molecular Modeling Studies of Novel Peptidic CAAX Analogues as Farnesyl Protein Transferase Inhibitors. J. Med. Chem. 2006, 49, 1882-1890. DOI:10.1021/jm0506165

Di Santo, R.; Costi, C.; Roux,A.; Artico, M.; Lavecchia, A.; Marinelli,L.; Novellino,E.; Palmisano, L.; Andreotti,M.; Galluzzo,M. C.; Nencioni,L.; Palamara,A. T.; Marchand, C.; Pommier, Y. Novel Bifunctional Aryl Diketo Acid Derivatives Based on 4-Quinolinone Skeleton as HIV-1 Integrase Inhibitors: Design, Synthesis, Biological Activities and Molecular Modeling Studies. J. Med. Chem. 2006, 49, 1939-1945. DOI:10.1021/jm0511583

Di Santo, R.; Costi, R.; Artico, M.; Ragno, R.; Lavecchia, A.; Novellino, E.; Gavuzzo, E.;La Torre, F.;Cirilli, R.; Cancio, R.;Maga, G. Design, Synthesis, Biological Evaluation, and Molecular Modeling Studies on TIBO-Like Cyclic Sulfones as Novel Non-Nucleoside HIV-1 Reverse Transcriptase Inhibitors. ChemMedChem. 2006, 1, 82-95. DOI:10.1002/cmdc.200500020

Novellino, E.; Cosimelli, B.; Ehlardo, M.; Greco, G.; Iadanza, M.; Lavecchia, A.; Rimoli, M. G.; Sala, A.; Da Settimo, A.; Primofiore, G.; Da Settimo, F.; Taliani, S.; La Motta, C.; Klotz,K.-N; Tuscano, D.; Trincavelli, M. L.; Martini, C. 2-(Benzimidazol-2-yl)quinoxalines: A Novel Class of Selective Antagonists at Human A1 and A3 Adenosine Receptors Designed by 3D Database Searching. J. Med. Chem. 2005, 48, 8253-8260. DOI:10.1021/jm050792d

Henriksen, G.; Platzer, S.; Marton, J.; Hauser, A.; Berthele, A.; Schwaiger, M.; Marinelli, L.; Lavecchia, A.; Novellino E.; Wester, H.-J. Syntheses, in Vivo Evaluation and Molecular Modeling of 18F-labeled 4-Anilidopiperidines as μ-Opioid Receptor Imaging Agents. J. Med. Chem. 2005, 48, 7720-7732. DOI:10.1021/jm0507274

Da Settimo, F.; Primofiore, G.; La Motta, C.; Sartini, S.; Taliani,S.; Simorini, F.; Marini, A. M.; Lavecchia, A.; Novellino, E.; Boldrini, E. Naphtho[1,2-d]isothiazole Acetic Acid Derivatives as a Novel Class of Selective Aldose Reductase Inhibitors. J. Med. Chem. 2005, 48, 6897-6907. DOI:10.1021/jm050382p

Pinelli, A.; Godio, C.; Laghezza, A.; Mitro, N.; Fracchiolla, G.; Tortorella, V.; Lavecchia, A.; Novellino, E.; Fruchart, J.-C.; Staels, B.; Crestani, M.; Loiodice, F. Synthesis, biological evaluation, and molecular modeling investigation of new chiral fibrates with PPAR alpha and PPAR gamma agonist activity. J. Med. Chem. 2005, 48, 5509-5519. DOI:10.1021/jm0502844

Di Santo, R.; Costi, C.; Roux,A.; Artico, M.; Lavecchia, A.; Novellino,E.; Palmisano, L.; Galluzzo,M. C.; Andreotti,M.; Vella, S.; Nencioni,L.; Palamara,A. T.; Marchand, C.; Pommier, Y. Docking Studies on Bifunctional Quinolinyl Diketo Acids as HIV-1 Integrase Inhibitors. Proceedings of the Austrian-German-Hungarian-Italian-Polish-Spanish Joint Meeting on Medicinal Chemistry, June 20-23, Wien, Austria, 2005.

Lavecchia, A.; Da Settimo, F.; Primofiore, G.; La Motta, C.; Taliani, S.; Simorini, F.; Marini, A. M.; Mugnaini, L; Novellino, E. Novel Highly Potent Adenosine Deaminase Inhibitors Containing the Pyrazolo[3,4-d]pyrimidine Ring System. Synthesis, Structure-Activity Relationships and Molecular Modeling Studies. Proceedings of the Austrian-German-Hungarian-Italian-Polish-Spanish Joint Meeting on Medicinal Chemistry, June 20-23, Wien, Austria, 2005.

Da Settimo, F.; Primofiore, G.; La Motta, C.; Taliani, S.; Simorini, F.; Marini, A. M.; Mugnaini, L; Lavecchia, A.; Novellino, E.; Tuscano, D.; Martini, C. Novel Highly Potent Adenosine Deaminase Inhibitors Containing the Pyrazolo[3,4-d]pyrimidine Ring System. Synthesis, Structure-Activity Relationships and Molecular Modeling Studies. J. Med. Chem. 2005, 48, 5162 -5174. DOI:10.1021/jm050136d

Marinelli, L.; Meyer, A.; Heckmann, D.; Lavecchia, A.; Novellino, E.; Kessler, H. Binding Analysis for Human α5β1 Integrin: Strategies for Designing New α5β1 Integrin Antagonists. J. Med. Chem. 2005, 48, 4204-4207. DOI:10.1021/jm040224i

Lavecchia, A.; Cosconati, S.; Novellino, E. Architecture of the Human Urotensin II Receptor (h-UTR): Comparison of the Binding Domains of Peptide and Non-Peptide Urotensin II Agonists. J. Med. Chem. 2005, 48, 2480-2492. DOI:10.1021/jm049110x

Cappellacci, L.; Franchetti,P.; Pasqualini, M.; Petrelli, R.; Vita, P.; Lavecchia, A.; Novellino, E.; Costa, B.; Martini, C.; Klotz, K. N.; Grifantini,M. Synthesis, Biological Evaluation and Molecular Modeling of Ribose-modified Adenosine Analogues as Adenosine Receptors Agonists. J. Med. Chem. 2005, 48, 1550-1562. DOI:10.1021/jm049408n

Da Settimo, F.; Primofiore, G.; La Motta, C.; Salerno, S.; Novellino, E.; Greco, G.; Lavecchia, A.; Laneri, S.; Boldrini, E. Spirohydantoin Derivatives of Thiopyrano[2,3-b]pyridin-4(4H)-one as Potent In Vitro and In Vivo Aldose Reductase Inhibitors. Bioorg. Med. Chem. 2005, 13, 491–499. DOI:10.1016/j.bmc.2004.10.019

Da Settimo, F.; Primofiore, G.; Taliani, S.; La Motta, C.; Novellino, E.; Greco, G.; Lavecchia, A.;Cosimelli, B.; Iadanza, M.; Klotz,K.-N; Tuscano, D.; Trincavelli, M. L.; Martini, C. A1 Adenosine Receptor Antagonists, 3-Aryl[1,2,4]triazino[4,3-a]benzimidazol-4-(10H)-ones (ATBIs) and N-alkyl and N-acyl-(7-substituted-2-phenylimidazo[1,2- a][1,3,5]triazin-4-yl)amines (ITAs): Different Recognition of Bovine and Human Binding Sites. Drug Develop. Res. 2004, 63, 1-7.

Bolognese, A.; Correale, G.; Manfra, M.; Lavecchia, A.; Novellino, E.; Barone, V. Thiazolidin-4-one Formation. Mechanistic and Synthetic Aspects of the Reaction of Imines and Mercaptoacetic Acid under Microwave and Conventional Heating. Org. Biomol. Chem. 2004, 2, 2809-2813. DOI:10.1039/B405400H

Bolognese, A.; Correale, G.; Manfra, M.; Lavecchia, A.; Novellino, E.; Barone, V. Reaction between Quinone and Thiazolidine. A Study on the Formation Mechanism of New Antiproliferative Quinolindiones. Tetrahedron 2004, 60, 8189–8197. DOI:10.1016/j.tet.2004.06.098

Bolognese, A.; Correale, G.; Manfra, M.; Lavecchia, A.; Mazzoni, O.; Novellino,E.; La Colla,P.; Sanna, G.; Loddo, R. Antitumor Agents. 3. Design, Synthesis and Biological Evaluation of New Pyridoisoquinolindione and Dihydrothienoquinolindione Derivativeswith Potent Antiproliferative Activity. J. Med. Chem. 2004, 47, 849-858. DOI:10.1021/jm030918b

Lavecchia, A.; Grieco, P.; Campiglia, P.; Lama, T.; Carotenuto, A.; Rovero, P.; Novellino, E. Molecular Modeling of the Urotensin-UT Receptor Complex. Biopolymers 2004, 71, 386.

Alberti, A.; Bolognese, A.; Guerra, M.; Lavecchia, A.; Macciantelli, D.; Marcaccio, M.; Novellino, E.; Paolucci,F. Antitumor Agents. 4. Characterization of Free Radicals Produced During Reduction of the Antitumor Drug 5H-Pyridophenoxazin-5-one (PPH). An EPR Study. Biochemistry 2003, 42, 11924-11931. DOI:10.1021/bi0346087

Marinelli, L.; Lavecchia, A.; Gottschalk, K.-E.; Novellino, E.; Kessler, H. Docking Studies on αvβ3 Integrin Ligands: Pharmacophore Refinement and Implications for Drug Design. J. Med. Chem. 2003, 46, 4393-4404. DOI:10.1021/jm020577m

van Well, R. M.; Marinelli, L.; Altona, C.; Erkelens, K.; Siegal, G.; van Raaij, M.; Llamas-Saiz, A. L.; Kessler, H.; Novellino, E.; Lavecchia, A.; van Boom, J. H.; Overhand, M. Conformational Analysis of Furanoid ε-Sugar Amino Acid Containing Cyclic Peptides by NMR Spectroscopy, Molecular Dynamics Simulation, and X-ray Crystallography: Evidence for a Novel Turn Structure. J. Am. Chem. Soc. 2003, 36, 10822-10829. DOI:10.1021/ja035461+

van Well, R. M.; Marinelli, L.; Erkelens, K.; van der Marel, G. A.; Lavecchia, A.; Overkleeft, H. S.; van Boom, J. H.; Kessler, H.; Overhand, M. Synthesis and Structural Analysis of Cyclic Oligomers Consisting of Furanoid and Pyranoid ε-Sugar Amino Acids. J. Med. Chem. 2003, 46, 1419-1428.

Da Settimo, F.; Primofiore, G.; Da Settimo, A.; La Motta, C.; Taliani, S.; Simorini, F.; Novellino, E.; Greco, G.; Lavecchia, A.; Boldrini, E. Novel, Highly Potent Aldose Reductase Inhibitors: Cyano-(2-oxo-2,3-dihydroindol-3-yl)-acetic Acid Derivatives. J. Med. Chem. 2003, 46, 1419-1428. DOI:10.1021/jm030762f

Massolini, G.; Calleri, E.; Lavecchia, A.; Loiodice, F.; Lubda, D.; Temporini, C.; Fracchiolla, G.; Tortorella, P.; Novellino, E.; Caccialanza, G. Enantioselective Hydrolysis of Some 2-Aryloxyalkanoic Acid Methyl Esters and Isosteric Analogs Using a Penicillin G Acylase Based HPLC Monolithic Silica Column. Anal. Chem. 2003, 75, 535-542.

Grieco, P.; Lavecchia, A.; Cai, M.; Trivedi, D.; Weinberg,D.; MacNeil,T.; Van der Ploeg, L.H.T.; Hruby, V. J. Structure-Activity Studies of the Melanocortin Peptides: Discovery of Potent and Selective Antagonists at hMC3 and hMC4 Receptors. J. Med. Chem. 2002, 45, 5287-5294.

Bolognese, A.; Correale, G.; Manfra, M.; Lavecchia, A.; Mazzoni, O.; Novellino, E.; Barone, V.; La Colla, P.; Loddo, R. Antitumor Agents. 2. Synthesis, Structure-Activity Relationships and Biological Evaluation of Novel 5H-pyridophenoxazin-5-oneswith Potent Antiproliferative Activity. J. Med. Chem. 2002, 45, 5217-5223.

Bolognese, A.; Correale, G.; Manfra, M.; Lavecchia, A.; Mazzoni, O.; Novellino, E.; Barone, V.; La Colla, P.; Loddo, R.; Murgioni, C.; Pani, A.; Serra,I.; Setzu, G. Antitumor Agents. 1. Synthesis, Biological Evaluation andMolecular Modeling of 5H-pyrido[3,2-a]phenoxazin-5-one, a Compound with Potent Antiproliferative Activity. J. Med. Chem. 2002, 45, 5205-5216.

Novellino, E.; Abignente, E.; Cosimelli, B.; Greco, G.; Iadanza, M.; Laneri, S.; Lavecchia, A.; Rimoli, M. G.; Da Settimo, F.; Primofiore, G.; Trincavelli, L.; Tuscano, D.; Martini, C. Design, Synthesis and Biological Evaluation of Novel N-Alkyl and N-Acyl-(7-substituted-2-phenylimidazo[1,2-a] [1,3,5]triazin-4-yl)amines as Novel A1 Adenosine Receptor Antagonists. J. Med. Chem. 2002, 45, 5030-5036.

Grieco, P.; Novellino, E.; Lavecchia, A.; Weinberg, D.; MacNeil, T.; Hruby, V. J. Synthesis and Conformational Studies of Cyclic Peptides with Antagonist Activity at Melanocortin 3 and 4 Receptors. Peptides 2000, Proceedings of the European Peptide Symposium, 26th, Montpellier, France, 2001, 643-644.

Da Settimo, F.; Primofiore, G.; Da Settimo, A.; La Motta, C.; Taliani, S.; Simorini, F.; Novellino, E.; Greco, G.; Lavecchia, A.; Boldrini, E. [1,2,4]Triazino[4,3-a]benzimidazole Acetic Acid Derivatives: a New Series of Selective Aldose Reductase Inhibitors. J. Med. Chem. 2001, 44, 4359-4369.

Mai, A.; Sbardella, G.; Artico, M.; Ragno, R.; Massa,S.; Novellino, E.; Greco, G.; Lavecchia, A.; Musiu, C.; La Colla, M.; Murgioni,C.; La Colla, P.; Loddo, R. Structure-Based Design, Synthesis and Biological Evaluation of Conformationally Restricted Novel 2-Alkylthio-6-[1-(2,6-difluorophenyl)alkyl]-3,4-dihydro-5-alkylpyrimidin-4(3H)-ones (S-DABOs) as Non-Nucleoside Inhibitors of HIV-1 Reverse Transcriptase. J. Med. Chem. 2001, 44, 2544-2554.

Primofiore, G.; Da Settimo, F.; Taliani, S.; Marini, A. M.; Novellino, E.; Greco, G.; Lavecchia, A.; Besnard, F.; Trincavelli, L.; Costa, B.; Martini, C. Novel N-(Arylalkyl)indol-3-ylglyoxylyamides Targeted as Ligands of the Benzodiazepine Receptor: Synthesis, Biological Evaluation, and Molecular Modeling Analysis of the Structure-Activity Relationships. J. Med. Chem. 2001, 44, 2286-2297.

Da Settimo, F.; Primofiore, G.; Taliani, S.; Marini, A. M.; La Motta, C.; Novellino, E.; Greco, G.; Lavecchia, A.; Trincavelli, L.; Martini. C. 3-Aryl[1,2,4]triazino[4,3-a]benzimidazol-4(10H)-ones: a New Class of Selective A1 Adenosine Receptor Antagonists. J. Med. Chem. 2001, 44, 316-327.

Silvestri, R.; Artico, M.; De Martino, G.; Novellino, E.; Greco, G.; Lavecchia, A.; Massa, S.; Loi, A. G.; Doratiotto, S.; La Colla, P. Computer-Assisted Design, Synthesis and Biological Evaluation of Novel Pyrrolyl Heteroaryl Sulfones Targeted at HIV-1 Reverse Transcriptase as Non-Nucleoside Inhibitors. Bioorg. Med. Chem. 2000, 8, 2305-2309.

Lavecchia, A.; Greco, G.; Novellino, E.; Vittorio, F.; Ronsisvalle, G. Modeling of κ-Opioid Receptor/Agonists Interactions Using Pharmacophore-Based and Docking Simulations. J. Med. Chem. 2000, 43, 2124-2134.

Vianello, P.; Albinati, A.; Pinna, G. A.; Lavecchia, A.; Marinelli, L.; Borea, P. A.; Gessi, S.; Fadda, P.; Tronci, S.; Cignarella, G. Synthesis, Molecular Modeling and μ-Opioid Receptor Affinity of 9,10-Diazatricyclo[4.2.1.12,5] decanes and 2,7-Diazatricyclo[4.4.0.03,8]decanes Structurally Related to 3,8-Diazabicyclo[3.2.1]octanes. J. Med. Chem. 2000, 43,2115-2123.

Costi, R.; Di Santo, R.; Artico, M.; Massa, S.; Lavecchia, A.; Marceddu, T.; Sanna, L.; La Colla, P.; Marongiu, M. E. Structure-Activity Relationship Studies on Potential Non-Nucleoside DABO-like Inhibitors of HIV-1 Reverse Transcriptase. Antiv. Chem. Chemoth. 2000, 11, 117-133.

D’Ursi, A.; Albrizio, S.; Fattorusso, C.; Lavecchia, A.; Zanotti, G.; Temussi, P. A. Solution of a Potent Cyclic Analog of Tufsin. A Low Temperature NMR Study in a Cryoprotective Mixture. J. Med. Chem. 1999, 42, 1705-1703.