S Moro

Summary

Affiliation: University of Padova
Country: Italy

Publications

  1. ncbi request reprint Novel strategies for the design of new potent and selective human A3 receptor antagonists: an update
    S Moro
    Molecular Modeling Section, Dipartimento di Scienze Farmaceutiche, Universita di Padova, Via Marzolo 5, I 35131 Padova, Italy
    Curr Med Chem 13:639-45. 2006
  2. doi request reprint In Silico 3D Modeling of Binding Activities
    Stefano Moro
    Molecular Modeling Section MMS, Dipartimento di Scienze del Farmaco, Università Padova, Via Marzolo 5, 35131, Padova, Italy
    Methods Mol Biol 1425:23-35. 2016
  3. ncbi request reprint Demystifying the three dimensional structure of G protein-coupled receptors (GPCRs) with the aid of molecular modeling
    Stefano Moro
    Molecular Modeling Section, Department of Pharmaceutical Sciences, University of Padova, Padova, Italy
    Chem Commun (Camb) . 2003
  4. pmc Swimming into peptidomimetic chemical space using pepMMsMIMIC
    Matteo Floris
    CRS4 Bioinformatics Laboratory, Parco Sardegna Ricerche, Pula CA 09010, Italy
    Nucleic Acids Res 39:W261-9. 2011
  5. pmc MMsINC: a large-scale chemoinformatics database
    Joel Masciocchi
    CRS4 Bioinformatics Laboratory, Parco Sardegna Ricerche, Pula CA 09010, Italy
    Nucleic Acids Res 37:D284-90. 2009
  6. doi request reprint Combining ligand-based and structure-based drug design in the virtual screening arena
    Stefano Moro
    University of Padova, Molecular Modelling Section, Department of Pharmaceutical Sciences, Via Marzolo, 5 35100 Padova, Italy
    Expert Opin Drug Discov 2:37-49. 2007
  7. doi request reprint Designing a ligand for pharmaceutical purposes
    Andrea Bortolato
    University of Padova, Molecular Modeling Section, Department of Pharmaceutical Sciences, Via Marzolo 5, 35131 Padova, Italy 39 049 8275704 39 049 827 5366
    Expert Opin Drug Discov 3:579-90. 2008
  8. pmc Pyrazolo-triazolo-pyrimidines as adenosine receptor antagonists: A complete structure-activity profile
    Barbara Cacciari
    Dipartimento di Scienze Farmaceutiche, Universita degli Studi di Ferrara, Via Fossato di Mortara 17 19, 44100, Ferrara, Italy
    Purinergic Signal 3:183-93. 2007
  9. pmc Pyrazolo-triazolo-pyrimidines as adenosine receptor antagonists: Effect of the N-5 bond type on the affinity and selectivity at the four adenosine receptor subtypes
    Chiara Bolcato
    Dipartimento di Scienze Farmaceutiche, Universita di Trieste, Piazzale Europa 1, I 34127, Trieste, Italy
    Purinergic Signal 4:39-46. 2008
  10. ncbi request reprint Autocorrelation of molecular electrostatic potential surface properties combined with partial least squares analysis as alternative attractive tool to generate ligand-based 3D-QSARs
    Stefano Moro
    Molecular Modeling Section, Dipartimento di Scienze Farmaceutiche, Universita di Padova, Via Marzolo 5, I 35131 Padova, Italy
    Curr Drug Discov Technol 2:13-21. 2005

Detail Information

Publications95

  1. ncbi request reprint Novel strategies for the design of new potent and selective human A3 receptor antagonists: an update
    S Moro
    Molecular Modeling Section, Dipartimento di Scienze Farmaceutiche, Universita di Padova, Via Marzolo 5, I 35131 Padova, Italy
    Curr Med Chem 13:639-45. 2006
    ..Moreover, related receptor-based 3D-QSAR analysis has been carried out to provide a suitable tool for prediction of the antagonists binding affinity on human A3R...
  2. doi request reprint In Silico 3D Modeling of Binding Activities
    Stefano Moro
    Molecular Modeling Section MMS, Dipartimento di Scienze del Farmaco, Università Padova, Via Marzolo 5, 35131, Padova, Italy
    Methods Mol Biol 1425:23-35. 2016
    ....
  3. ncbi request reprint Demystifying the three dimensional structure of G protein-coupled receptors (GPCRs) with the aid of molecular modeling
    Stefano Moro
    Molecular Modeling Section, Department of Pharmaceutical Sciences, University of Padova, Padova, Italy
    Chem Commun (Camb) . 2003
    ....
  4. pmc Swimming into peptidomimetic chemical space using pepMMsMIMIC
    Matteo Floris
    CRS4 Bioinformatics Laboratory, Parco Sardegna Ricerche, Pula CA 09010, Italy
    Nucleic Acids Res 39:W261-9. 2011
    ....
  5. pmc MMsINC: a large-scale chemoinformatics database
    Joel Masciocchi
    CRS4 Bioinformatics Laboratory, Parco Sardegna Ricerche, Pula CA 09010, Italy
    Nucleic Acids Res 37:D284-90. 2009
    ..MMsINC is interfaced with other primary data collectors, such as PubChem, Protein Data Bank (PDB), the Food and Drug Administration database of approved drugs and ZINC...
  6. doi request reprint Combining ligand-based and structure-based drug design in the virtual screening arena
    Stefano Moro
    University of Padova, Molecular Modelling Section, Department of Pharmaceutical Sciences, Via Marzolo, 5 35100 Padova, Italy
    Expert Opin Drug Discov 2:37-49. 2007
    ..A summary of the most promising computational approaches is reviewed. Advantages and shortcomings of the methodology are also discussed...
  7. doi request reprint Designing a ligand for pharmaceutical purposes
    Andrea Bortolato
    University of Padova, Molecular Modeling Section, Department of Pharmaceutical Sciences, Via Marzolo 5, 35131 Padova, Italy 39 049 8275704 39 049 827 5366
    Expert Opin Drug Discov 3:579-90. 2008
    ..Virtual database screening, combined with other computational methods, is one of the most promising methods to overcome this key issue...
  8. pmc Pyrazolo-triazolo-pyrimidines as adenosine receptor antagonists: A complete structure-activity profile
    Barbara Cacciari
    Dipartimento di Scienze Farmaceutiche, Universita degli Studi di Ferrara, Via Fossato di Mortara 17 19, 44100, Ferrara, Italy
    Purinergic Signal 3:183-93. 2007
    ..The present review summarizes available data and provides an overview of the structure-activity relationships found for this class of human A(3) adenosine receptor antagonists...
  9. pmc Pyrazolo-triazolo-pyrimidines as adenosine receptor antagonists: Effect of the N-5 bond type on the affinity and selectivity at the four adenosine receptor subtypes
    Chiara Bolcato
    Dipartimento di Scienze Farmaceutiche, Universita di Trieste, Piazzale Europa 1, I 34127, Trieste, Italy
    Purinergic Signal 4:39-46. 2008
    ..The observed structure-activity relationships of this class of antagonists are also exhaustively rationalized using the recently published ligand-based homology modeling approach...
  10. ncbi request reprint Autocorrelation of molecular electrostatic potential surface properties combined with partial least squares analysis as alternative attractive tool to generate ligand-based 3D-QSARs
    Stefano Moro
    Molecular Modeling Section, Dipartimento di Scienze Farmaceutiche, Universita di Padova, Via Marzolo 5, I 35131 Padova, Italy
    Curr Drug Discov Technol 2:13-21. 2005
    ..In particular, we have suggested that it could be a very interesting tool to filter large structural database in several virtual screening applications...
  11. ncbi request reprint Autocorrelation of molecular electrostatic potential surface properties combined with partial least squares analysis as new strategy for the prediction of the activity of human A(3) adenosine receptor antagonists
    Stefano Moro
    Molecular Modeling Section, Dipartimento di Scienze Farmaceutiche, Universita di Padova, Via Marzolo 5, I 35131 Padova, Italy
    J Med Chem 48:5698-704. 2005
    ..81) and prediction capability (r(pred) = 0.82). The proposed MEP/PLS approach can be considered as an alternative hit identification tool in virtual screening applications...
  12. ncbi request reprint Molecular modeling as a tool to investigate molecular recognition in P2Y receptors
    Stefano Moro
    Molecular Modeling Section, Department of Pharmaceutical Sciences, University of Padova, Italy
    Curr Pharm Des 8:2401-13. 2002
    ..In this review, we underline how different molecular modeling approaches can help the investigation of both receptor architecture and ligand/receptor molecular recognition...
  13. ncbi request reprint Ligand-based homology modeling as attractive tool to inspect GPCR structural plasticity
    Stefano Moro
    Molecular Modeling Section, Dipartimento di Scienze Farmaceutiche, Universita di Padova, Italy
    Curr Pharm Des 12:2175-85. 2006
    ..We define ligand-based homology modeling as new approach to simulate the reorganization of the receptor induced by the ligand binding. The success of this approach is due to the synergic interaction between theory and experiment...
  14. ncbi request reprint Progress in the pursuit of therapeutic adenosine receptor antagonists
    Stefano Moro
    Molecular Modeling Section, Dipartimento di Scienze Farmaceutiche, Universita di Padova, Via Marzolo 5, I 35131 Padova, Italy
    Med Res Rev 26:131-59. 2006
    ..In this review, we will summarize the most relevant progress in developing new therapeutic adenosine receptor antagonists...
  15. ncbi request reprint Techniques: Recent developments in computer-aided engineering of GPCR ligands using the human adenosine A3 receptor as an example
    Stefano Moro
    Molecular Modeling Section, Dipartimento di Scienze Farmaceutiche, Universita di Padova, Via Marzolo 5, I 35131 Padova, Italy
    Trends Pharmacol Sci 26:44-51. 2005
    ..The success of this approach is due to the synergistic interaction between theory and experimentation...
  16. ncbi request reprint The application of a 3D-QSAR (autoMEP/PLS) approach as an efficient pharmacodynamic-driven filtering method for small-sized virtual library: application to a lead optimization of a human A3 adenosine receptor antagonist
    Stefano Moro
    Molecular Modeling Section, Dipartimento di Scienze Farmaceutiche, Universita di Padova, Via Marzolo 5, I 35131 Padova, Italy
    Bioorg Med Chem 14:4923-32. 2006
    ..Remarkably, we have found that all the newly synthetized compounds are correctly predicted as potent human A3 antagonists. In particular, two of them are correctly predicted as sub-nanomolar inhibitors of the human A3 receptor...
  17. ncbi request reprint Combined target-based and ligand-based drug design approach as a tool to define a novel 3D-pharmacophore model of human A3 adenosine receptor antagonists: pyrazolo[4,3-e]1,2,4-triazolo[1,5-c]pyrimidine derivatives as a key study
    Stefano Moro
    Molecular Modeling Section, Dipartimento di Scienze Farmaceutiche, Universita di Padova, Via Marzolo 5, I 35131 Padova, Italy
    J Med Chem 48:152-62. 2005
    ..On the basis of the combined hypothesis, we have designed, synthesized, and tested 17 new derivatives. Consistently, the predicted K(i) values were very close to the experimental values...
  18. ncbi request reprint Pyrazolo[4,3-e]1,2,4-triazolo[1,5-c]pyrimidine derivatives as highly potent and selective human A(3) adenosine receptor antagonists: influence of the chain at the N(8) pyrazole nitrogen
    P G Baraldi
    Dipartimento di Scienze Farmaceutiche, Sperimentale Sezione di Farmacologia, Universita degli Studi di Ferrara, Via Fossato di Mortara 17 19, I 44100 Ferrara, Italy
    J Med Chem 43:4768-80. 2000
    ....
  19. ncbi request reprint Synthesis, biological and modeling studies of 1,3-di-n-propyl-2,4-dioxo-6-methyl-8-(substituted) 1,2,3,4-tetrahydro [1,2,4]-triazolo [3,4-f]-purines as adenosine receptor antagonists
    G Pastorin
    Dipartimento di Scienze Farmaceutiche, Universita di Trieste, Piazzale Europa 1, 34127 Trieste, Italy
    Farmaco 60:643-51. 2005
    ..Indeed, preliminary molecular modeling investigations according to the experimental binding data indicate a modest steric and electrostatic antagonist-receptor complementarity...
  20. doi request reprint Synthesis, ligand-receptor modeling studies and pharmacological evaluation of novel 4-modified-2-aryl-1,2,4-triazolo[4,3-a]quinoxalin-1-one derivatives as potent and selective human A3 adenosine receptor antagonists
    Vittoria Colotta
    Dipartimento di Scienze Farmaceutiche, Laboratorio di Progettazione, Sintesi e Studio di Eterocicli Biologicamente Attivi, Universita di Firenze, Polo Scientifico, Via Ugo Schiff, 6, 50019 Sesto Fiorentino, FI, Italy
    Bioorg Med Chem 16:6086-102. 2008
    ....
  21. ncbi request reprint Tandem 3D-QSARs approach as a valuable tool to predict binding affinity data: design of new Gly/NMDA receptor antagonists as a key study
    M Bacilieri
    Molecular Modeling Section, Department of Pharmaceutical Sciences, University of Padova, Via Marzolo 5, I 35131 Padova, Italy
    J Chem Inf Model 47:1913-22. 2007
    ....
  22. ncbi request reprint Fluorosulfonyl- and bis-(beta-chloroethyl)amino-phenylamino functionalized pyrazolo[4,3-e]1,2,4-triazolo[1,5-c]pyrimidine derivatives: irreversible antagonists at the human A3 adenosine receptor and molecular modeling studies
    P G Baraldi
    Dipartimento di Scienze Farmaceutiche, Universita degli Studi di Ferrara, Via Fossato di Mortara 17 19, I 44100 Ferrara, Italy
    J Med Chem 44:2735-42. 2001
    ..We have identified two amino acids, Ser247 and Cys251, both in TM6, as potential nucleophilic partners of the irreversible binding to the receptor...
  23. ncbi request reprint 1-Substituted pyrazolo[1,5-c]quinazolines as novel Gly/NMDA receptor antagonists: synthesis, biological evaluation, and molecular modeling study
    Flavia Varano
    Dipartimento di Scienze Farmaceutiche, Universita degli Studi di Firenze, Polo Scientifico, Via Ugo Schiff, 6, 50019 Sesto Fiorentino FI, Italy
    Bioorg Med Chem 13:5536-49. 2005
    ..09 and 0.059muM, respectively), among the pyrazoloquinazoline series of derivatives. A molecular modeling study has been carried out to better understand receptor affinity and selectivity of these new pyrazoloquinazoline derivatives...
  24. doi request reprint Combining selectivity and affinity predictions using an integrated Support Vector Machine (SVM) approach: An alternative tool to discriminate between the human adenosine A(2A) and A(3) receptor pyrazolo-triazolo-pyrimidine antagonists binding sites
    Lisa Michielan
    Molecular Modeling Section MMS, Dipartimento di Scienze Farmaceutiche, Universita di Padova, Via Marzolo 5, I 35131 Padova, Italy
    Bioorg Med Chem 17:5259-74. 2009
    ..To validate our approach, we have synthetized 51 new pyrazolo-triazolo-pyrimidine derivatives anticipating both A(2A)R/A(3)R subtypes selectivity and receptor binding affinity profiles...
  25. ncbi request reprint Pyrazolo[4,3-e]-1,2,4-triazolo[1,5-c]pyrimidine derivatives as adenosine receptor antagonists. Influence of the N5 substituent on the affinity at the human A 3 and A 2B adenosine receptor subtypes: a molecular modeling investigation
    Giorgia Pastorin
    Dipartimento di Scienze Farmaceutiche, Universita degli Studi di Trieste, Piazzale Europa 1, I 34127 Trieste, Italy
    J Med Chem 46:4287-96. 2003
    ....
  26. ncbi request reprint Synthesis, biological studies and molecular modeling investigation of 1,3-dimethyl-2,4-dioxo-6-methyl-8-(substituted) 1,2,3,4-tetrahydro [1,2,4]-triazolo [3,4-f]-purines as potential adenosine receptor antagonists
    Giorgia Pastorin
    Dipartimento di Scienze Farmaceutiche, Universita di Trieste, Piazzale Europa 1, I 34127, Trieste, Italy
    Farmaco 60:299-306. 2005
    ..This analysis yielded valuable information about structure-activity relationships and further design of potential adenosine receptor antagonists...
  27. doi request reprint 2-Phenylpyrazolo[4,3-d]pyrimidin-7-one as a new scaffold to obtain potent and selective human A3 adenosine receptor antagonists: new insights into the receptor-antagonist recognition
    Ombretta Lenzi
    Dipartimento di Scienze Farmaceutiche, Laboratorio di Progettazione, Sintesi e Studio di Eterocicli Biologicamente Attivi, Universita di Firenze, Polo Scientifico, Via Ugo Schiff, 6, 50019 Sesto Fiorentino, Italy
    J Med Chem 52:7640-52. 2009
    ..On the basis of the recently published human A(2A) receptor crystallographic information, we propose a novel receptor-driven hypothesis to explain both A(3) AR affinity and A(3) versus A(2A) selectivity profiles of these new antagonists...
  28. doi request reprint Novel camptothecin derivatives as topoisomerase I inhibitors
    Serena Basili
    Department of Pharmaceutical Sciences, University of Padova, Padova, Italy
    Expert Opin Ther Pat 19:555-74. 2009
    ..Among them, two derivatives, topotecan and irinotecan, have successfully entered into the market and are used as topoisomerase I poisons in clinical practice...
  29. doi request reprint Coumarin as attractive casein kinase 2 (CK2) inhibitor scaffold: an integrate approach to elucidate the putative binding motif and explain structure-activity relationships
    Adriana Chilin
    Dipartimento di Scienze Farmaceutiche, Universita di Padova, Via Marzolo 5, Padova, Italy
    J Med Chem 51:752-9. 2008
    ..Moreover, the most promising inhibitor, 3,8-dibromo-7-hydroxy-4-methylchromen-2-one (DBC), has been also crystallized in complex with CK2, and the experimental binding mode has been used to derive a linear interaction energy (LIE) model...
  30. ncbi request reprint A2B adenosine receptor antagonists: recent developments
    Barbara Cacciari
    Dipartimento di Scienze Farmaceutiche, Universita degli Studi di Trieste, Piazzale Europa 1, I 34127 Trieste, Italy
    Mini Rev Med Chem 5:1053-60. 2005
    ..For this reason, many efforts has been made for identifying selective A(2B) antagonists as anti-asthmatic agents. The updated material related to this field has been rationalised and arranged in order to offer an overview of the topic...
  31. ncbi request reprint Interaction model for anthracycline activity against DNA topoisomerase II
    Stefano Moro
    Department of Pharmaceutical Sciences, University of Padova, Via Marzolo 5, Padova, Italy
    Biochemistry 43:7503-13. 2004
    ..The findings may explain several established structure-activity relationships of antitumor anthracyclines and may thus provide a framework for further developments of effective Top2 poisons...
  32. doi request reprint Linear and nonlinear 3D-QSAR approaches in tandem with ligand-based homology modeling as a computational strategy to depict the pyrazolo-triazolo-pyrimidine antagonists binding site of the human adenosine A2A receptor
    Lisa Michielan
    Molecular Modeling Section, Dipartimento di Scienze Farmaceutiche, Universita di Padova, Via Marzolo 5, I 35131 Padova, Italy
    J Chem Inf Model 48:350-63. 2008
    ..Finally, 3D-QSAR and LBHM strategies have been utilized to predict the binding affinity of five new human A2A pyrazolo-triazolo-pyrimidine antagonists finding a good agreement between the theoretical and the experimental predictions...
  33. ncbi request reprint In silico binding free energy predictability by using the linear interaction energy (LIE) method: bromobenzimidazole CK2 inhibitors as a case study
    A Bortolato
    Molecular Modeling Section, Department of Pharmaceutical Sciences, University of Padova, Via Marzolo 5, I 35131 Padova, Italy
    J Chem Inf Model 47:572-82. 2007
    ..In this case, the LIE approach has been proved to be an efficient methodology to rationalize the difference of activity, the key interactions, and the different possible binding modes of this specific class of potent CK2 inhibitors...
  34. ncbi request reprint Discovery of HIV-1 integrase inhibitors through a novel combination of ligand and structure-based drug design
    A Brigo
    Dipartimento di Scienze Farmaceutiche, Universita degli Studi di Padova, 35131 Padova, Italy
    Med Chem 1:263-75. 2005
    ..This approach aims at a rational selection of new potential HIV-1 integrase inhibitors...
  35. ncbi request reprint [Bilateral synovial chondromatosis of the first metatarsophalangeal joint: a case report. ]
    G Taglialavoro
    Dipartimento di Specialità Medico Chirurgiche, Clinica Ortopedica e Traumatologica, Universita degli Studi di Padova, Padova, Italia
    Reumatismo 55:263-6. 2003
    ..The diagnostic suspicion arose during surgery, and was subsequently confirmed by histological examination. During the following visits, the patient did not present any painful symptomatology...
  36. ncbi request reprint Quantitation of camptothecin and related compounds
    M Palumbo
    Department of Pharmaceutical Sciences, University of Padova, Italy
    J Chromatogr B Biomed Sci Appl 764:121-40. 2001
    ..Hence, the conditions of extraction, pre-treatment and quantitative analysis are to be carefully calibrated in order to provide meaningful results...
  37. ncbi request reprint New benzoquinolizin-5-one derivatives as furocoumarin analogs: DNA-interactions and molecular modeling studies
    G Miolo
    Department of Pharmaceutical Sciences, University of Padua, Italy
    Farmaco 54:551-61. 1999
    ..On the contrary, the acetoxy substituent in position 10 of II seems to play a negative role in the DNA intercalation process...
  38. ncbi request reprint Anthracyclines: recent developments in their separation and quantitation
    G Zagotto
    Department of Pharmaceutical Sciences, University of Padova, Italy
    J Chromatogr B Biomed Sci Appl 764:161-71. 2001
    ..This review describes the most recent developments in the separation and quantitation of the above clinically useful drugs, together with their principal metabolites. Some less widely used derivatives will also be considered...
  39. ncbi request reprint Models for the active site of vanadium-dependent haloperoxidases: insight into the solution structure of peroxo vanadium compounds
    V Conte
    Istituto P P A Facoltà di Agraria, Universita di Foggia, Italy
    J Inorg Biochem 80:41-9. 2000
    ..Characterization of these species has been obtained by MSn experiments, which allowed us to distinguish specific fragmentations of the peroxidic moiety...
  40. pmc The topoisomerase II poison clerocidin alkylates non-paired guanines of DNA: implications for irreversible stimulation of DNA cleavage
    B Gatto
    Department of Pharmaceutical Sciences, University of Padova, Via Marzolo 5, 35131 Padova, Italy
    Nucleic Acids Res 29:4224-30. 2001
    ....
  41. doi request reprint Pyrido[2,3-e]-1,2,4-triazolo[4,3-a]pyrazin-1-one as a new scaffold to develop potent and selective human A3 adenosine receptor antagonists. Synthesis, pharmacological evaluation, and ligand-receptor modeling studies
    Vittoria Colotta
    Laboratorio di Progettazione, Sintesi e Studio di Eterocicli Biologicamente Attivi, Dipartimento di Scienze Farmaceutiche, Universita di Firenze, Polo Scientifico, Via Ugo Schiff, 6, 50019 Sesto Fiorentino, Italy
    J Med Chem 52:2407-19. 2009
    ..Molecular docking of this new class of hA(3) AR antagonists was carried out to depict their hypothetical binding mode to our refined model of hA(3) receptor...
  42. ncbi request reprint Synthesis, biological activity, and molecular modeling investigation of new pyrazolo[4,3-e]-1,2,4-triazolo[1,5-c]pyrimidine derivatives as human A(3) adenosine receptor antagonists
    Pier Giovanni Baraldi
    Dipartimento di Scienze Farmaceutiche, and Dipartimento di Medicina Clinica e Sperimentale Sezione di Farmacologia, Universita degli Studi di Ferrara, Via Fossato di Mortara 17 19, I 44100 Ferrara, Italy
    J Med Chem 45:770-80. 2002
    ....
  43. ncbi request reprint Ligand-based drug design methodologies in drug discovery process: an overview
    Magdalena Bacilieri
    Molecular Modeling Section, Dipartimento di Scienze Farmaceutiche, Universita di Padova, Via Marzolo 5, I 35131 Padova, Italy
    Curr Drug Discov Technol 3:155-65. 2006
    ..This review provides an overview about the theoretical background of the quantitative structure activity relationship (QSAR) models...
  44. ncbi request reprint Antitumor AZA-anthrapyrazoles: biophysical and biochemical studies on 8- and 9-aza regioisomers
    Claudia Sissi
    Department of Pharmaceutical Sciences, University of Padova, Via Marzolo, 5, 35131 Padova, Italy
    Biochem Pharmacol 67:631-42. 2004
    ..The difference appears to account for the divergent anticancer potential exhibited by different aza-AP regioisomers and suggests a specific molecular recognition of the cleavage complex by the studied drugs...
  45. ncbi request reprint Protein kinase CK2 inhibitors: emerging anticancer therapeutic agents?
    Andrea Bortolato
    Dipartimento di Scienze Farmaceutiche, Universita di Padova, Via Marzolo 5, I 35131 Padova, Italy
    Anticancer Agents Med Chem 8:798-806. 2008
    ..In the present review we summarize the most recent discovery of potent and selective CK2 inhibitors and their prospective as future anticancer agents...
  46. ncbi request reprint Quantitative correlation of solvent polarity with the alpha-/3(10)-helix equilibrium: a heptapeptide behaves as a solvent-driven molecular spring
    Paolo Pengo
    Department of Organic Chemistry and CNR IMT, Padova Section, University of Padova, Via Marzolo, 1 35131 Padova, Italy
    Angew Chem Int Ed Engl 42:3388-92. 2003
  47. doi request reprint Novel point mutation in a leucine-rich repeat of the GPIbalpha chain of the platelet von Willebrand factor receptor, GPIb/IX/V, resulting in an inherited dominant form of Bernard-Soulier syndrome affecting two unrelated families: the N41H variant
    Silvia Vettore
    Chair of Internal Medicine, Department of Medical and Surgical Sciences, Via Giustiniani 1, 35128 Padova, Italy
    Haematologica 93:1743-7. 2008
    ..As a consequence, platelet aggregation to 1.2 mg/mL of ristocetin is slightly impaired and flow cytometry reveals a reduced binding of monoclonals directed against N-terminal epitopes of the GPIbalpha...
  48. ncbi request reprint The ATP-binding site of protein kinase CK2 holds a positive electrostatic area and conserved water molecules
    Roberto Battistutta
    Department of Chemical Sciences, University of Padova, Via Marzolo 1, 35131 Padova, Italy roberto
    Chembiochem 8:1804-9. 2007
    ..The presence of this positive region and two unique bulky residues that are typical of CK2, Ile66 and Ile174, play a critical role in determining the ligand orientation and binding selectivity...
  49. doi request reprint Prediction of the aqueous solvation free energy of organic compounds by using autocorrelation of molecular electrostatic potential surface properties combined with response surface analysis
    Lisa Michielan
    Molecular Modeling Section MMS, Dipartimento di Scienze Farmaceutiche, Universita di Padova, Via Marzolo 5, I 35131 Padova, Italy
    Bioorg Med Chem 16:5733-42. 2008
    ..An external test set based on 23 molecules confirmed the good predictivity of the autoMEP/RSA model suggesting its further applicability in the in silico prediction of water solubility of large organic compound libraries...
  50. ncbi request reprint Toward the rational design of protein kinase casein kinase-2 inhibitors
    Stefania Sarno
    Department of Biological Chemistry, CNR Biomembrane Research Center, University of Padova, Viale G Colombo 3, 35121, Padova, Italy
    Pharmacol Ther 93:159-68. 2002
    ..The data presented pave the road toward the rational design of more potent and selective inhibitors of CK2 and the generation of CK2 mutants refractory to inhibition, useful to probe the implication of CK2 in specific cellular functions...
  51. ncbi request reprint 1-Thioangelicin: crystal structure, computer-aided studies and photobiological activity
    Daniela Vedaldi
    Department of Pharmaceutical Sciences, University of Pada Via F Marzolo 5, Padua 35131, Italy
    Farmaco 59:125-32. 2004
    ..Antiproliferative activity has been assessed on Balb/c 3T3 cultured cells...
  52. doi request reprint How druggable is protein kinase CK2?
    Giorgio Cozza
    Molecular Modeling Section, Dipartimento di Scienze Farmaceutiche, Universita di Padova, Via Marzolo 5, Padova, Italy
    Med Res Rev 30:419-62. 2010
    ....
  53. ncbi request reprint 1,2,4-Triazolo[1,5-a]quinoxaline as a versatile tool for the design of selective human A3 adenosine receptor antagonists: synthesis, biological evaluation, and molecular modeling studies of 2-(hetero)aryl- and 2-carboxy-substituted derivatives
    Daniela Catarzi
    Dipartimento di Scienze Farmaceutiche, Universita degli Studi di Firenze, Polo Scientifico, Via U Schiff, 6 50019 Sesto Fiorentino, Firenze, Italy
    J Med Chem 48:7932-45. 2005
    ....
  54. ncbi request reprint Inhibition of protein kinase CK2 by condensed polyphenolic derivatives. An in vitro and in vivo study
    Flavio Meggio
    Dipartimento di Chimica Biologica, Istituto di Neuroscienze del CNR, Universita di Padova, Padova, Italy
    Biochemistry 43:12931-6. 2004
    ..The combined usage of these reagents can be exploited to gain information about cellular functions mediated by CK2...
  55. ncbi request reprint Indolo[2,3-b]-quinolizinium bromide: an efficient intercalator with DNA-photodamaging properties
    Giampietro Viola
    Department of Pharmaceutical Sciences, University of Padova, Via Marzolo 5, 35131 Padova, Italy
    Chembiochem 3:550-8. 2002
    ..The kinetics of strand degradation under aerobic and anaerobic conditions suggest that a Type I reaction occurs, that is, radical-mediated DNA damage...
  56. ncbi request reprint Synthesis and biological studies of a new series of 5-heteroarylcarbamoylaminopyrazolo[4,3-e]1,2,4-triazolo[1,5-c]pyrimidines as human A3 adenosine receptor antagonists. Influence of the heteroaryl substituent on binding affinity and molecular modeling in
    Giorgia Pastorin
    Dipartimento di Scienze Farmaceutiche, Universita degli Studi di Trieste, Piazzale Europa 1, I 34127 Trieste, Italy
    J Med Chem 49:1720-9. 2006
    ..A molecular modeling study has been carried out with the aim to explain these various binding profiles...
  57. doi request reprint Identification of novel protein kinase CK1 delta (CK1delta) inhibitors through structure-based virtual screening
    Giorgio Cozza
    Molecular Modeling Section, Dipartimento di Scienze Farmaceutiche, Universita di Padova, Via Marzolo 5, 35131 Padova, Italy
    Bioorg Med Chem Lett 18:5672-5. 2008
    ..These amino-anthraquinone analogs (derivatives 1 and 2) are among the most potent and selective CK1delta inhibitors known today (IC(50)=0.3 and 0.6 microM, respectively)...
  58. ncbi request reprint Identification of ellagic acid as potent inhibitor of protein kinase CK2: a successful example of a virtual screening application
    Giorgio Cozza
    Molecular Modeling Section, Dipartimento di Scienze Farmaceutiche, Universita di Padova, Via Marzolo 5, Padua, Italy
    J Med Chem 49:2363-6. 2006
    ..At present, ellagic acid represents the most potent known CK2 inhibitor (K(i) = 20 nM)...
  59. ncbi request reprint Sequence-specific interactions of drugs interfering with the topoisomerase-DNA cleavage complex
    Manlio Palumbo
    Department of Pharmaceutical Sciences, University of Padova, Via Marzolo 5, 35131 Padua, Italy
    Biochim Biophys Acta 1587:145-54. 2002
    ....
  60. ncbi request reprint Kinase CK2 inhibition: an update
    G Cozza
    Department of Biomedical Sciences, University of Padova, Padova, Italy
    Curr Med Chem 20:671-93. 2013
    ....
  61. doi request reprint Exploring potency and selectivity receptor antagonist profiles using a multilabel classification approach: the human adenosine receptors as a key study
    Lisa Michielan
    Molecular Modeling Section MMS, Dipartimento di Scienze Farmaceutiche, Universita di Padova, Via Marzolo 5, I 35131 Padova, Italy
    J Chem Inf Model 49:2820-36. 2009
    ..Finally, we have applied our strategy to 13 newly synthesized pyrazolo-triazolo-pyrimidine derivatives inferring their full adenosine receptor potency spectrum and hAR subtypes selectivity profile...
  62. ncbi request reprint Human A3 adenosine receptor as versatile G protein-coupled receptor example to validate the receptor homology modeling technology
    Erika Morizzo
    Molecular Modeling Section MMS, Department of Pharmaceutical Sciences, University of Padova, 35131 Padova, Italy
    Curr Pharm Des 15:4069-84. 2009
    ..Site-directed mutagenesis of the A(3)AR shows an important role in ligand recognition for specific residues in TM3, TM6 and TM7...
  63. doi request reprint Quinalizarin as a potent, selective and cell-permeable inhibitor of protein kinase CK2
    Giorgio Cozza
    Department of Biological Chemistry and CNR Institute of Neurosciences, University of Padova, Viale G Colombo 3, 35121 Padova, Italy
    Biochem J 421:387-95. 2009
    ....
  64. ncbi request reprint 1,2,4-triazolo[4,3-a]quinoxalin-1-one moiety as an attractive scaffold to develop new potent and selective human A3 adenosine receptor antagonists: synthesis, pharmacological, and ligand-receptor modeling studies
    Vittoria Colotta
    Dipartimento di Scienze Farmaceutiche, Universita degli Studi di Firenze, Polo Scientifico, Via Ugo Schiff 6, 50019 Sesto Fiorentino, Florence, Italy
    J Med Chem 47:3580-90. 2004
    ..Structure-activity relationships have been explained analyzing the three-dimensional structure of the antagonist-receptor models obtained by molecular docking simulation...
  65. ncbi request reprint Inhibition of protein kinase CK2 by anthraquinone-related compounds. A structural insight
    Erika De Moliner
    Department of Organic Chemistry, University of Padova, Padova 35131, Italy
    J Biol Chem 278:1831-6. 2003
    ....
  66. ncbi request reprint Scouting human A3 adenosine receptor antagonist binding mode using a molecular simplification approach: from triazoloquinoxaline to a pyrimidine skeleton as a key study
    Erika Morizzo
    Molecular Modeling Section, Dipartimento di Scienze Farmaceutiche, Universita di Padova, Via Marzolo 5, Padova, Italy
    J Med Chem 50:6596-606. 2007
    ..Using an in silico molecular simplification approach, a new series of easily synthesizable 2-amino/2-oxoquinazoline-4-carboxamido derivatives have been discovered, presenting high affinity and selectivity against human A3 AR...
  67. ncbi request reprint Relationship between the structure and the DNA binding properties of diazoniapolycyclic duplex- and triplex-DNA binders: efficiency, selectivity, and binding mode
    Serena Basili
    Department of Pharmaceutical Sciences, University of Padova, Via Marzolo 5, I 35131 Padova, Italy
    Biochemistry 46:12721-36. 2007
    ..Moreover, the diazoniapentaphene and diazoniaanthra[1,2-a]anthracene derivatives represent the first examples of triplex-DNA binders that do not require additional aminoalkyl side chains for efficient triplex stabilization...
  68. ncbi request reprint 4-amido-2-aryl-1,2,4-triazolo[4,3-a]quinoxalin-1-ones as new potent and selective human A3 adenosine receptor antagonists. synthesis, pharmacological evaluation, and ligand-receptor modeling studies
    Ombretta Lenzi
    Dipartimento di Scienze Farmaceutiche, Laboratorio di Progettazione, Sintesi e Studio di Eterocicli Biologicamente Attivi, Universita di Firenze, Polo Scientifico, Via Ugo Schiff, 6, 50019 Sesto Fiorentino, Italy
    J Med Chem 49:3916-25. 2006
    ..In contrast, the 6-nitro substituent exerted a variable effect. An intensive molecular modeling investigation was performed to rationalize the experimental SAR findings...
  69. doi request reprint β2 -Glycoprotein I binds to thrombin and selectively inhibits the enzyme procoagulant functions
    N Pozzi
    Laboratory of Protein Chemistry, School of Medicine, University of Padua, Padova, Italy
    J Thromb Haemost 11:1093-102. 2013
    ..This work was aimed at characterizing the interaction of β(2)-glycoprotein I (β(2)GPI), an abundant plasma protein of unknown function, with human thrombin, the final effector protease in the coagulation cascade...
  70. ncbi request reprint The dark side of protein kinase CK2 inhibition
    G Cozza
    Department of Biological Chemistry, University of Padova, Padova 35121, Italy
    Curr Med Chem 18:2867-84. 2011
    ....
  71. ncbi request reprint New 1,4-anthracene-9,10-dione derivatives as potential anticancer agents
    G Zagotto
    Dipartimento di Scienze Farmaceutiche, Universita di Padova, Italy
    Farmaco 55:1-5. 2000
    ..Molecular modeling studies have been performed to compare the test drugs in terms of steric overlapping...
  72. ncbi request reprint PEG-Ara-C conjugates for controlled release
    O Schiavon
    Department of Pharmaceutical Sciences, University of Padua, Via F Marzolo 5, 35131 Padua, Italy
    Eur J Med Chem 39:123-33. 2004
    ..Increased stability towards degradation of the conjugated Ara-C products, in particular for the highly loaded ones, improved blood residence time in mice and a reduced cytotoxicity with respect to the free Ara-C form was demonstrated...
  73. ncbi request reprint New water soluble pyrroloquinoline derivatives as new potential anticancer agents
    Maria Grazia Ferlin
    Molecular Modeling Section, Department of Pharmaceutical Sciences, University of Padova, Via Marzolo, 5 35100 Padova, Italy
    Bioorg Med Chem 13:4733-9. 2005
    ....
  74. doi request reprint Rational design, synthesis, and DNA binding properties of novel sequence-selective peptidyl congeners of ametantrone
    Alessandra Gianoncelli
    Dipartimento di Scienze Farmaceutiche, Universita di Padova, Via Marzolo 5, 35131 Padova, Italy
    ChemMedChem 5:1080-91. 2010
    ....
  75. ncbi request reprint ATP non-competitive Ser/Thr kinase inhibitors as potential anticancer agents
    Giorgio Cozza
    Dipartimento di Scienze Farmaceutiche, Universita di Padova, Padova, Italy
    Anticancer Agents Med Chem 9:778-86. 2009
    ..Recently some new inhibitors with a non-competitive mechanism of action were reported, with interesting results both in vitro and in vivo...
  76. ncbi request reprint New 2-arylpyrazolo[3,4-c]quinoline derivatives as potent and selective human A3 adenosine receptor antagonists. Synthesis, pharmacological evaluation, and ligand-receptor modeling studies
    Vittoria Colotta
    Dipartimento di Scienze Farmaceutiche, Laboratorio di Progettazione, Sintesi e Studio di Eterocicli Biologicamente Attivi, Universita di Firenze, Polo Scientifico, Via Ugo Schiff, 6, 50019 Sesto Fiorentino, Italy
    J Med Chem 50:4061-74. 2007
    ..The observed structure-affinity relationships of this class of antagonists were also exhaustively rationalized using the recently published ligand-based homology modeling (LBHM) approach...
  77. ncbi request reprint Synthesis, biological activity and molecular modeling studies of 1,2,3,4-tetrahydroisoquinoline derivatives as conformationally constrained analogues of KN62, a potent antagonist of the P2X7-receptor containing a tyrosine moiety
    Pier Giovanni Baraldi
    Dipartimento di Scienze Farmaceutiche, Universita di Ferrara, Ferrara, Italy
    Arzneimittelforschung 52:273-85. 2002
    ..A molecular modeling study confirmed that an extended rather than folded conformation seems to be crucial for the antagonistic activity at the P2X7 receptor...
  78. ncbi request reprint Elucidation of the ribonuclease A aggregation process mediated by 3D domain swapping: a computational approach reveals possible new multimeric structures
    Giorgio Cozza
    Department of Pharmaceutical Sciences, University of Padova, Padova, Italy
    Biopolymers 89:26-39. 2008
    ..Finally, the propensity of RNase A to possibly form high-order supramolecular multimers is analyzed starting from the large number of domain-swapped RNase A conformers modeled...
  79. ncbi request reprint Structural investigation of the 7-chloro-3-hydroxy-1H-quinazoline-2,4-dione scaffold to obtain AMPA and kainate receptor selective antagonists. Synthesis, pharmacological, and molecular modeling studies
    Vittoria Colotta
    Dipartimento di Scienze Farmaceutiche, Laboratorio di Progettazione, Sintesi e Studio di Eterocicli Biologicamente Attivi, Polo Scientifico, Universita degli Studi di Firenze, Sesto Fiorentino, FI, Italy
    J Med Chem 49:6015-26. 2006
    ..To rationalize the trend of affinities of the reported derivatives, an intensive molecular modeling study was carried out by docking compounds to models of the Gly/NMDA, AMPA, and KA receptors...
  80. ncbi request reprint 2-aryl-8-chloro-1,2,4-triazolo[1,5-a]quinoxalin-4-amines as highly potent A1 and A3 adenosine receptor antagonists
    Daniela Catarzi
    Dipartimento di Scienze Farmaceutiche, Universita degli Studi di Firenze, Polo Scientifico, Via U Schiff, 6, 50019 Sesto Fiorentino Firenze, Italy
    Bioorg Med Chem 13:705-15. 2005
    ..Structure-activity relationships have been explained analyzing the three-dimensional structure of the antagonist-receptor models obtained by molecular docking simulation...
  81. doi request reprint Reactivity of clerocidin towards adenine: implications for base-modulated DNA damage
    Sara N Richter
    Department of Histology, Microbiology and Medicinal Biotechnologies, University of Padova, 35131 Padova, Italy
    Org Biomol Chem 7:976-85. 2009
    ..Finally, molecular modelling analysis gave useful indications to solve the apparent contradiction between direct and topoisomerase II-mediated covalent clerocidin reactivity with deoxyadenosine...
  82. doi request reprint Comparison of multilabel and single-label classification applied to the prediction of the isoform specificity of cytochrome p450 substrates
    Lisa Michielan
    Molecular Modeling Section MMS, Dipartimento di Scienze Farmaceutiche, Universita di Padova, Via Marzolo 5, I 35131, Padova, Italy
    J Chem Inf Model 49:2588-605. 2009
    ..Finally, the predicted results of the best models were compared to show that, even if the models present similar performances, the multilabel approach more coherently reflects the real metabolism information...
  83. ncbi request reprint Dissecting reactivity of clerocidin toward common buffer systems by means of selected drug analogues
    Sara N Richter
    Department of Pharmaceutical Sciences, University of Padova, Via Marzolo 5, 35131 Padova, Italy
    Chem Res Toxicol 18:35-40. 2005
    ..On the contrary, as true for almost any structure bearing potentially reactive functionalities, any solid prediction should be based on a deeper understanding of the mutual influence of vicinal groups...
  84. ncbi request reprint Amide bond direction modulates G-quadruplex recognition and telomerase inhibition by 2,6 and 2,7 bis-substituted anthracenedione derivatives
    Giuseppe Zagotto
    Department of Pharmaceutical Sciences, University of Padova, Via Marzolo, 5, 35131 Padova, Italy
    Bioorg Med Chem 16:354-61. 2008
    ..A more extended planar surface would allow more efficient stacking interactions with the quadruplex structure, hence more effective telomerase inhibition...
  85. ncbi request reprint Toward efficient Zn(II)-based artificial nucleases
    Elisa Boseggia
    Dipartimento di Scienze Chimiche e Istituto CNR Tecnologia delle Membrane Sezione di Padova, Universita di Padova, Via Marzolo 1, I 35131 Padua, Italy
    J Am Chem Soc 126:4543-9. 2004
    ..In the case of too-short spacers, the advantages due to the increased DNA affinity are canceled due to the incorrect positioning of the reactive group, thus leading to cleavage inhibition...
  86. ncbi request reprint Comparative studies on the DNA-binding properties of linear and angular dibenzoquinolizinium ions
    Heiko Ihmels
    Organic Chemistry II, University of Siegen, Adolf Reichwein Str 2, 57068 Siegen, Germany
    J Org Chem 71:8401-11. 2006
    ..Moreover, the comparison between 5a and 6 demonstrates the significant influence of the shape of the pi system on the duplex- and triplex-stabilizing properties of the dibenzoquinolizinium ions...
  87. ncbi request reprint Synthesis, biological properties, and molecular modeling investigation of the first potent, selective, and water-soluble human A(3) adenosine receptor antagonist
    Anna Maconi
    J Med Chem 45:3579-82. 2002
    ..A Schild analysis of the antagonism by 4 of agonist-induced inhibition of cAMP production in CHO cells expressing the hA(3) receptor indicated a K(B) value of 0.20 nM...
  88. pmc Interactions of flavones and other phytochemicals with adenosine receptors
    Kenneth A Jacobson
    Molecular Recognition Section, Laboratory of Bioorganic Chemistry, National Institute of Diabetes, Digestive and Kidney Diseases, National Institutes ofHealth, Bethesda, MD 20892 0810, USA
    Adv Exp Med Biol 505:163-71. 2002
    ..Adenosine receptor antagonism, therefore, may be important in the spectrum of biological activities reported for the flavonoids...
  89. ncbi request reprint Application of QSAR analysis to organic anion transporting polypeptide 1a5 (Oatp1a5) substrates
    Mine Yarim
    Institute of Pharmaceutical Sciences, ETH Zurich, D ANBI, Wintherthurerstrasse 190, CH 8057 Zurich, Switzerland
    Bioorg Med Chem 13:463-71. 2005
    ..705 and a no-cross-validated regression coefficient r2 value of 0.949. Based on the derived model we identified new potential Oatp1a5 substrates and confirmed their predicted apparent affinity values experimentally...
  90. doi request reprint SAR and QSAR study on 2-aminothiazole derivatives, modulators of transcriptional repression in Huntington's disease
    Samantha Leone
    Istituto di Chimica Organica Alessandro Marchesini, Facolta di Farmacia, Universita degli Studi di Milano, via Venezian 21, 20133 Milano, Italy
    Bioorg Med Chem 16:5695-703. 2008
    ..A quantitative structure-activity relationship analysis performed using the Phase strategy yielded highly predictive 3D-QSAR pharmacophore model for in silico drug screening...
  91. ncbi request reprint Highlights on the development of A(2A) adenosine receptor agonists and antagonists
    Gloria Cristalli
    Dipartimento di Scienze Chimiche, Universita di Camerino, Via S Agostino 1, 62032 Camerino, Italy
    ChemMedChem 2:260-81. 2007
    ..This review presents an update of medicinal chemistry and molecular recognition of A(2A) adenosine receptor agonists and antagonists, and stresses the strong need for more selective ligands at the A(2A) human subtype...
  92. ncbi request reprint Tetrabromocinnamic acid (TBCA) and related compounds represent a new class of specific protein kinase CK2 inhibitors
    Mario A Pagano
    Department of Biological Chemistry and CNR Institute of Neurosciences, University of Padova viale G Colombo 3, 35121 Padova, Italy
    Chembiochem 8:129-39. 2007
    ..Collectively taken, the reported data support the view that suitably derivatized tetrabromobenzene molecules may provide powerful reagents for dissecting the cellular functions of CK2 and counteracting its pathogenic potentials...
  93. doi request reprint Tuning the activity of Zn(II) complexes in DNA cleavage: clues for design of new efficient metallo-hydrolases
    Carla Bazzicalupi
    Dipartimento di Chimica, Universita degli Studi di Firenze, Via della Lastruccia 3, 50019, Sesto Fiorentino, Firenze, Italy
    Inorg Chem 47:5473-84. 2008
    ....
  94. ncbi request reprint Anchimeric assistance effect on regioselective hydrolysis of branched PEGs: a mechanistic investigation
    Andrea Guiotto
    Dipartimento di Science Farmaceutiche, Via Marzolo, 5, 35131 Padova, Italy
    Bioorg Med Chem 12:5031-7. 2004
    ..Unexpected results reveal an anchimeric assistance of the Lys-AaA amide proton to the hydrolysis of the carbamoyl moiety joining mPEG to the alpha-amino group of lysine through the formation of an hydantoin system...
  95. ncbi request reprint The furoxan system: design of selective nitric oxide (NO) donor inhibitors of COX-2 endowed with anti-aggregatory and vasodilating activities
    Erika Del Grosso
    Dipartimento di Scienze Chimiche, Alimentari, Farmaceutiche e Farmacologiche, Universita degli Studi del Piemonte Orientale, Via Bovio 6, 28100 Novara, Italy
    Chem Biodivers 2:886-900. 2005
    ....