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Papers

  • Testa B., Vistoli G., Pedretti A., "Mechanisms and pharmaceutical consequences of processes of stereoisomerisation - A didactic excursion", Eur. J. Pharm. Sci, Vol. 88, 101-123 (2016).
     
  • Gambini L., Rizzi L., Pedretti A., Taglialatela-Scafati O., Carucci M., Pancotti A., Galli C., Read M., Giurisato E., Romeo S., Russo I., "Picomolar inhibition of plasmepsin V, an essential malaria protease, achieved exploiting the prime region", PLoS One, Vol. 10 (11), 1-35 (2015).
     
  • Di Domizio A., Vitriolo A., Vistoli G., Pedretti A., "SPILLO-PBSS: Detecting hidden binding sites within protein 3D-structures through a flexible structure-based approach",  J. Comput. Chem., Vol. 35 (27), 2005-17 (2014).
     
  • Testa B., Vistoli G., Pedretti A., "Small molecules as exemplars of emergent properties and diversification into the 'adjacent possible'", Chem. Biodivers., Vol. 11 (9), 1309-29 (2014).
     
  • Kanodia S., Kumar G., Rizzi L., Pedretti A., Hodder A.N., Romeo S., Malhotra P., "Synthetic peptides derived from the C-terminal 6kDa region of Plasmodium falciparum SERA5 inhibit the enzyme activity and malaria parasite development", BBA-GEN, Vol. 1840 (9), 2765-775 (2014).
     
  • Vistoli G., De Maddis D., Straniero V., Pedretti A., Pallavicini M., Valoti E., Carini M., Testa B., Aldini G., "Exploring the space of histidine containing dipeptides in search of novel efficient RCS sequestering agents", Eur. J. Med. Chem., Vol. 66, 153-60 (2013).
     
  • Masciocchi D., Gelain A., Porta F., Meneghetti F., Pedretti A., Celentano G., Barlocco D., Legnani L., Toma L., Kwon B.M., Asai A., Villa S., "Synthesis, structure-activity relationships and stereochemical investigations of new tricyclic pyridazinone derivatives as potential STAT3 inhibitors", MEDCHEMCOMM, Vol. 4, 1181-8 (2013).
     
  • Vistoli G., Testa B., Pedretti A., "Organic Stereochemistry. Part 6", Helvetica Chimica Acta, Vol. 96 (6), 1005-30, (2013).
     
  • Vistoli G., Testa B., Pedretti A., Caldwell J., "Organic Stereochemistry. Part 5) Stereoselectivity in Molecular and Clinical Pharmacology", Helvetica Chimica Acta, Vol. 96 (5), 747-98 (2013).
     
  • Vistoli G., Testa B., Pedretti A., "Organic Stereochemistry. Part 4) Isomerism about Single Bonds and in Cyclic Systems", Helvetica Chimica Acta, Vol. 96 (4), 564-623 (2013).
     
  • Vistoli G., Testa B., Pedretti A., "Organic Stereochemistry. Part 1) Symmetry Elements and Operations, Classification of Stereoisomers", Helvetica Chimica Acta, Vol. 96 (1), 4-30 (2013).
     
  • Grouzmann E., Gualtierotti J.B., Gerber-Lemaire S., Abid K., Brakch N., Pedretti A., Testa B, Vistoli G., "Lack of Enantioselectivity in the SULT1A3-catalyzed Sulfoconjugation of Normetanephrine Enantiomers: An In Vitro and Computational Study", Chirality, Vol. 25 (1), 28-34 (2012).
     
  • Testa B., Pedretti A., Vistoli G., "Reactions and enzymes in the metabolism of drugs and other xenobiotics", Drug Discov. Today, Vol. 17 (11-12), 549-60 (2012).
     
  • Vistoli G., Straniero V., Pedretti A., Fumagalli L., Bolchi C., Pallavicini M., Valoti E., Testa B., "Predicting the Physicochemical Profile of Diastereoisomeric Histidine-containing Dipeptides by Property Space Analysis", Chirality, 24(7), 566-76 (2012).
     
  • Masciocchi D., Villa S., Meneghetti F., Pedretti A., Barlocco D., Legnani L., Toma L., Kwon B.-M., Nakano S., Asai A., Gelain A., "Biological and computational evaluation of an oxadiazole derivative (MD77) as a new lead for direct STAT3 inhibitors", MedChemComm, Vol. 3 (5), 592-599 (2012).
      
  • Pedretti A., Labozzetta A., Lo Monte M., Beccari A.R., Moriconi A., Vistoli G., "Exploring the activation mechanism of TRPM8 channel by targeted MD simulations", Biochem. Biophys. Res. Commun., Vol 414 (1), 14-19 (2011).
     
  • Lombardo A., Licciardello G., Bertuccio A., Vistoli G., Pedretti A., "Virtual screening approach for the identification of potential Citrus tristeza virus inhibitors", Acta Horticulturae, Vol. 892, 257-64 (2011).
     
  • Pittalà V., Siracusa M.A., Modica M.N., Salerno L., Pedretti A., Vistoli G., Cagnotto A., Mennini T., Romeo G., "Synthesis and molecular modeling of 1H-pyrrolopyrimidine-2,4-dione derivatives as ligands for the α1-adrenoceptors", Bioorg. Med. Chem., Vol. 19(17), 5260-76 (2011).
     
  • Pedretti A., De Luca L., Marconi C., Regazzoni L., Aldini G, Vistoli G., "Fragmental modeling of hPepT2 and analysis of its binding features by docking studies and pharmacophore mapping", Bioorg. Med. Chem., Vol. 19(15), 4544-51 (2011).
     
  • Eberini I., Emerson A., Sensi C., Ragona L., Ricchiuto P., Pedretti A., Gianazza E., Tramontano A., "Simulation of urea-induced protein unfolding: A lesson from bovine β-lactoglobulin", J. Mol. Graph. Model., Vol. 30, 24-30 (2011).
     
  • Vistoli G., Pedretti A., Testa B., "Chemodiversity and molecular plasticity: recognition processes as explored by property spaces", Future Med. Chem., Vol. 3, 995-1010 (2011).
     
  • Orioli M., Vistoli G., Regazzoni L., Pedretti A., Lapolla A., Rossoni G., Canevotti R., Gamberoni L., Previtali M., Carini M., Aldini G., "Design, synthesis, ADME properties, and pharmacological activities of β-alanyl-D-histidine (D-carnosine) prodrugs with improved bioavailability", ChemMedChem, Vol. 4(7), 1269-82 (2011).
     
  • Bettinelli I., Graziani D., Marconi C., Pedretti A., Vistoli G., "The approach of conformational chimeras to model the role of proline-containing helices on GPCR mobility: the fertile case of Cys-LTR1",  ChemMedChem, Vol. 4(6), 1217-27 (2011).
     
  • Vistoli G., Pedretti A., Mazzolari A., Testa B., "Homology modeling and metabolism prediction of human carboxylesterase-2 using docking analyses by GriDock: a parallelized tool based on AutoDock 4.0", J. Comput. Aided. Mol. Des., Vol. 9, 771-87 (2010).
     
  • Aldini G., Regazzoni L., Pedretti A., Carini M., Cho SM., Park K.M., Yeum K.J., "An integrated high resolution mass spectrometric and informatics approach for the rapid identification of phenolics in plant extract", J. Chromatogr. A, Vol. 1218(20), 2856-64 (2011).
     
  • D.S. Shin, D. Masciocchi, A. Gelain, S. Villa, D. Barlocco, F. Meneghetti, A. Pedretti, Y.M. Han, D.C. Han, B.M. Kwon, L. Legnani, L. Toma, "Synthesis, modeling, and crystallographic study of 3,4-disubstituted-1,2,5-oxadiazoles and evaluation of their ability to decrease STAT3 activity", Med. Chem. Commun., Vol. 1, 156-64 (2010).
     
  • Vistoli G., Pedretti A., Mazzolari A., Testa B., "In silico prediction of human carboxylesterase-1 (hCES1) metabolism combining docking analyses and MD simulations",  Bioorg. Med. Chem., Vol. 18(1), 320-9 (2010).
     
  • Vistoli G., Pedretti A., Mazzolari A., Bolchi C., Testa B., "Influence of ionization state on the activation of temocapril by hCES1: a molecular-dynamics study",  Chem. Biodivers. Vol. 6(11), 2092-100 (2009).
     
  • Vistoli G., Pedretti A., Testa B., “Partition coefficient and molecular flexibility: the concept of lipophilicity space”, Chem. Biodivers., Vol. 6(8), 1152-69 (2009).
     
  • Testa B., Vistoli G., Pedretti A., Bojarski AJ., Atomic diversity, molecular diversity, and chemical diversity: the concept of chemodiversity”, Chem. Biodivers., Vol. 6(8),1145-51 (2009).
     
  • Vistoli G., Pedretti A., Alessandrini L., Casati S., Ciuffreda P., Meroni G., Santaniello E., “Enhanced activity or resistance of adenosine derivatives towards adenosine deaminase-catalyzed deamination: Influence of ribose modifications”, Bioorg. Med. Chem. Lett., Vol. 19(10), 2877-9 (2009).
     
  • Vistoli G., Orioli M., Pedretti A., Regazzoni L., Canevotti R., Negrisoli G., Carini M., Aldini G., "Design, synthesis, and evaluation of carnosine derivatives as selective and efficient sequestering agents of cytotoxic reactive carbonyl species",  ChemMedChem, Vol. 4(6), 967-75 (2009).
     
  • Pedretti A., Marconi C., Bettinelli I., Vistoli G., "Comparative modeling of the quaternary structure for the human TRPM8 channel and analysis of its binding features", Biochim. Biophys Acta, Vol. 1788(5), 973-82 (2009).
     
  • Pallavicini M., Bolchi C., Binda M., Cilia A., Clementi F., Ferrara R., Fumagalli L., Gotti C., Moretti M., Pedretti A., Vistoli G., Valoti E., "5-(2-Pyrrolidinyl)oxazolidinones and 2-(2-pyrrolidinyl)benzodioxanes: synthesis of all the stereoisomers and alpha4beta2 nicotinic affinity", Bioorg. Med. Chem. Lett., Vol. 19(3), 854-9 (2009).
     
  • Pedretti A., De Luca L., Marconi C., Negrisoli G., Aldini G., Vistoli G., "Modeling of the intestinal peptide transporter hPepT1 and analysis of its transport capacities by docking and pharmacophore mapping", ChemMedChem, Vol. 3(12), 1913-21 (2008).
     
  • Vistoli G., Pedretti A., Testa B., "Assessing drug-likeness--what are we missing ?", Drug Discovery Today, Vol. 13(7-8), 285-94 (2008).
     
  • Pedretti A., Bocci E., Maggi R., Vistoli G., "Homology modelling of human DHCR24 (seladin-1) and analysis of its binding properties through molecular docking and dynamics simulations", Steroids, Vol. 73(7), 708-19 (2008).
     
  • Pedretti A., De Luca L., Sciarrillo C., Vistoli G., "Fragmental modeling of human glutamate transporter EAAT1 and analysis of its binding modes by docking and pharmacophore mapping", ChemMedChem, Vol. 3(1), 79-90 (2008).
     
  • Vistoli G., Pedretti A., Dei S., Scapecchi S.,  Marconi C., Romanelli M.N., "Docking analyses on human muscarinic receptors: unveiling the subtypes peculiarities in agonists binding", Bioorg. Med. Chem., Vol. 16(6), 3049-58 (2008).
     
  • Pedretti A., Marconi C., Bolchi C., Fumagalli L., Ferrara R., Pallavicini M., Valoti E., Vistoli G., "Modelling of full-length human alpha4beta2 nicotinic receptor by fragmental approach and analysis of its binding modes", B.B.R.C.,  Vol. 369(2), 648-53 (2008).
     
  • Espinoza-Fonseca L.M., Pedretti A., Vistoli G., "Structure and dynamics of the full-length M(1) muscarinic acetylcholine receptor studied by molecular dynamics simulations", Arch. Biochem. Biophys, Vol. 469(1), 142-150 (2008).
     
  • Bolchi C., Pallavicini M., Rusconi C., Diomede L., Ferri N., Corsini A., Fumagalli L., Pedretti A., Vistoli G., Valoti E., "Peptidomimetic inhibitors of farnesyltransferase with high in vitro activity and significant cellular potency", Bioorg. Med. Chem. Lett.,  Vol.17 (22), 6192-6196 (2007).
     
  • Vistoli G., Pedretti A., Testa B., Matucci R., "The conformational and property space of acetylcholine bound to muscarinic receptors: An entropy component accounts for the subtype selectivity of acetylcholine", Arch. Biochem. Biophys, Vol. 464(1), 112-121 (2007).
     
  • Pedretti A., Vistoli G., "Modeling of human ghrelin receptor (hGHS-R1a) in its close state and validation by molecular docking", Bioorg. Med. Chem., Vol. 15(8), 3054-3064 (2007).
     
  • Pallavicini M., Fumagalli L., Gobbi M., Bolchi C., Colleoni S.,  Moroni B., Pedretti A., Rusconi C., Vistoli G., Valoti E., "QSAR study for a novel series of ortho disubstituted phenoxy analogues of alpha(1)-adrenoceptor antagonist WB4101", European Journal of Med. Chem., Vol. 41(9), 1025-1049 (2006).
     
  • Pedretti A., Vistoli G., Marconi C., Testa B., "Muscarinic receptors: a comparative analysis of structural features and binding modes through homology modelling and molecular docking", Chemistry & Biodiversity, Vol. 3(5), 481-501 (2006).
     
  • Vistoli G., Pedretti A., Cattaneo M., Aldini G., Testa B., "Homology modeling of human serum carnosinase a potential medicinal target, and MD simulations of its allosteric activation by citrate", J. Med. Chem., Vol. 49 (11), 3269-3277 (2006).
     
  • Pedretti A., Villa M., Pallavicini M., Valoti E., Vistoli G., "Construction of human ghrelin receptor (hGHS-R1a) model using a fragmental prediction approach and validation through docking analysis", J. Med. Chem., Vol. 49 (11), 3077-3085 (2006).
     
  • Testa, B. Vistoli G., Pedretti A., "Musings on ADME predictions and structure-activity relations", Chemistry & Biodiversity, Vol.2 (11), 1411-27 (2005).
     
  • De Luca L., Vistoli G., A. Pedretti, Barreca M.L., Chimirri A., "Molecular dynamics studies of the full-length integrase DNA complex", B.B.R.C., Vol. 336, 1010-16  (2005).
     
  • Vistoli G., Pedretti A., Villa L., Testa B., "Range and sensitivity as descriptors of molecular property spaces in dynamic QSAR analyses", J. Med. Chem., Vol. 48 (15), 4947-52 (2005).
     
  • Fumagalli L., Bolchi C., Colleoni S., Gobbi M., Moroni B., Pallavicini M., Pedretti A., Villa L., Vistoli G., Valoti E., "QSAR study for a novel series of ortho monosubstituted phenoxy analogues of alpha1-adrenoreceptor antagonist WB4101", Bioorg. Med. Chem., Vol. 13 (7), 2547-59 (2005).
     
  • Vistoli G., Pedretti A., Villa L., Testa B., "Solvent constraints on the property space of acetylcholine. I. Isotropic solvents", J. Med. Chem., Vol. 48 (6), 1759-67 (2005).
     
  • Bolchi C., Catalano P., Fumagalli L., Gobbi M., Pallavicini M., Pedretti A., Villa L., Vistoli G., Valoti E., "Structure-affinity studies for a novel series of homochiral naphtho and tetrahydronaphtho analogues of alpha1 antagonist WB-4101", Bioorg. Med. Chem., Vol. 12 (18), 4937-51 (2004).
     
  • Pedretti A., Villa L., Vistoli G., "VEGA - An open platform to develop chemo-bio-informatics applications, using plug-in architecture and script" programming", J.C.A.M.D., Vol. 18, 167-173 (2004).
     
  • Pedretti A., Silva M.E., Villa L., Vistoli G., "Binding sites analysis of full-length alpha1a adrenergic receptor using homology modeling and molecular docking", B.B.R.C., Vol. 319, 493-500 (2004).
     
  • De Luca L., Pedretti A., Vistoli G., Barreca M.L., Villa L., Monforte P., Chimirri A., "Analysis of the full-length integrase DNA complex by a modified approach for DNA docking", B.B.R.C., Vol. 310/4, 1083-88  (2003).
     
  • Pedretti A., Villa L., Vistoli G., "Atom-Type Description Language: a universal language to recognize atom types implemented in the VEGA program", Theor. Chem. Acc., Vol. 109 (4), 229-32 (2003).
     
  • Pedretti A., Villa L., Vistoli G., "VEGA: a versatile program to convert, handle and viusualize molecular structure on windows-based PCs", J. Mol. Graph., Vol. 21, 47-49 (2002).
     
  • Pedretti A., Villa L., Vistoli G., Testa B., "The solute-solvent system: solvent constraints on the conformational dynamics of acetylcholine", J. Am. Chem. Soc., Vol. 124, 7472-80 (2002).
     
  • Pedretti A., Villa L., Vistoli G., "Modelling of binding modes and inhibition mechanism of some natural ligands of farnesyl transferase using molecular docking", J. Med. Chem., Vol. 45 (7), 1460-65 (2002).
     
  • Pedretti A., Villa A.M., Villa L., Vistoli G., "Lipophilicity profile of WB-4101 analogues using the ILM approach", Internet Journal of Chemistry, Vol. 3, Art. 13 (30/06/2000).
     
  • Pedretti A., Vistoli G., Villa A.M., Villa L., "Modelling of the interactions of some inhibitors with the farnesyl protein transferase by BioDock - Stochastic approach to automated docking of ligands to biomacromolecules", Internet Journal of Chemistry,  Vol. 2, Art. 8 (04/03/1999).
     
  • Vistoli G., Pedretti A., Villa A.M., Villa L., "Molecular Hydropathicity Index: application  to a series  of allosteric modulators of the M2 receptors", Analusys, Vol. 27, 32-37 (1999).
     
  • Pedretti A., Villa A.M., Villa L., Vistoli G. "Interactions of some PGHS-2 Selective Inhibitors with the PGHS-1: an Automated Docking Study by BioDock", Il Farmaco, Vol. 52 (6-7), 487-491 (1997).
     
  • Casalini C., Spinelli O., Cazzaniga G., Golay J., De Gioia L.,  Pedretti A., Breviario F., Amaru R., Barbui T., Biondi A., Introna M.,  Rambaldi  A."Identification of two novel isoforms of the ZNF162 gene:  a  growing family of signal  transduction  and  activator  of RNA (STAR) proteins", Genomics, Vol. 42 (2), 268-277 (1997).