Biography

Prof. Giulio Rastelli

Dept. Life Sciences

University of Modena and Reggio Emilia, Italy

Professor


Email: giulio.rastelli@unimore.it


Qualifications


1993 Ph.D., Medicinal Chemistry, University of Modena and Reggio Emilia, Italy

1990 M.Sc., Chemistry, University of Modena and Reggio Emilia, Italy


Publications (Selected)

  1. A. Anighoro, G. Rastelli. Enrichment factor analyses on G-protein coupled receptors with known crystal structure. Journal of Chemical Information and Modeling 2013, 53, 739-743.
  2. G. Rastelli. Emerging topics in structure-based virtual screening. Pharmaceutical Research 2013, 30, 1458-1463.
  3. L. Palmieri, G. Rastelli. αC helix displacement as a general approach for protein kinases allosteric modulation. Drug Discovery Today 2013, 18, 407-414.
  4. M. Sgobba, F. Caporuscio, A. Anighoro, C. Portioli, G. Rastelli. Application of a post-docking procedure based on MM-PBSA and MM-GBSA on single and multiple protein conformations. European Journal of Medicinal Chemistry 2012, 58, 431-440.
  5. M.D. Parenti, G. Rastelli. Advances and applications of binding affinity prediction methods in drug discovery. Biotechnology Advances 2012, 30, 244-250.
  6. E. Muzzioli, A. Del Rio, G. Rastelli. Assessing protein kinase selectivity with molecular dynamics and MM-PBSA binding free energy calculations. Chemical Biology & Drug Design, 2011, 78, 252-279.
  7. F. Caporuscio, G. Rastelli, C. Imbriano, A. Del Rio. Structure-Based Design of Potent Aromatase Inhibitors by High-Throughput Docking. Journal of Medicinal Chemistry 2011, 54, 4006-4017.
  8. G. Degliesposti, C. Portioli, M.D. Parenti, G. Rastelli. BEAR, a novel virtual screening methodology for drug discovery. Journal of Biomolecular Screening 2011, 16, 129-133.
  9. M. Sgobba, R. Forestiero, G. Degliesposti, G. Rastelli. Exploring the binding site of C-terminal Hsp90 inhibitors. Journal of Chemical Information and Modeling 2010, 50, 1522–1528.
  10. A. Del Rio, M. Sgobba, M.D. Parenti, G. Degliesposti, R. Forestiero, C. Percivalle, PF. Conte, M. Freccero, G. Rastelli. A Computational Workflow for the Design of Irreversible Inhibitors of Protein Kinases. Journal of Computer-Aided Molecular Design 2010, 24, 183-194.
  11. G. Rastelli, A. Del Rio, G. Degliesposti, M. Sgobba. Fast and accurate predictions of relative binding free energies using MM-PBSA and MM-GBSA. Journal of Computational Chemistry 2010, 31, 797-810.
  12. M.D. Parenti, G. Degliesposti, C. Portioli, G. Rastelli. Binding estimation after refinement: BEARing out an innovative virtual screening methodology. Journal of Biotechnology 2010, 150, Supplement 1, S94-95. DOI 10.1016/j.jbiotec.2010.08.244.
  13. M. Sgobba, G. Rastelli. Structure-based and in silico design of Hsp90 inhibitors. ChemMedChem 2009, 4, 1399-1409.
  14. A. Del Rio, B.F. Baldi, G. Rastelli. Activity prediction and structural insights of Extracellular Signal-Regulated Kinase 2 inhibitors with molecular dynamics simulations. Chemical Biology & Drug Design 2009, 74, 630-635.
  15. V. Kasam, J. Salzeman, M. Botha, A. Dacosta, G. Degliesposti, R. Isea, D. Kim, A. Maass, C. Kenyon, G. Rastelli, M. Hofmann-Apitius, V. Breton. WISDOM-II: Screening against multiple targets implicated in malaria using computational grid infrastructures. Malaria Journal 2009, 8, 88.
  16. G. Rastelli, G. Degliesposti, A. Del Rio, M. Sgobba. Binding estimation after refinement, a new automated procedure for the refinement and rescoring of docked ligands in virtual screening. Chemical Biology & Drug Design 2009, 73, 283-286.
  17. G. Degliesposti, V. Kasam, A. Da Costa, H.K. Kang, N. Kim, D.W. Kim, V. Breton, D. Kim, G. Rastelli. Design and discovery of plasmepsin II inhibitors using an automated workflow on large scale grids” ChemMedChem 2009, 4, 1164-1173.
  18. V. Breton, D. Kim, G. Rastelli. “WISDOM, a grid enabled drug discovery initiative against malaria” in Grid Computing: infrastructure, Service, and Applications. CRC press, a Taylor & Francis company USA, ISBN 9781420067668. 2009, 359-387.
  19. G. Rastelli, R. Rosenfeld, R. Reid, D. V. Santi. Molecular modeling and crystal structure of ERK2-Hypothemycin complexes. Journal of Structural Biology 2008, 164, 18-23.
  20. M. Sgobba, G. Degliesposti, A. M. Ferrari, G. Rastelli. Structural models and binding site prediction of the C-terminal domain of human Hsp90: a new target for anticancer drugs. Chemical Biology & Drug Design 2008, 71, 420-433.
  21. T. Rossi, A. Coppi, E. Bruni, M. Sgobba, G. Degliesposti, G. Rastelli. In vitro effects of Plasmodium falciparum Dihydrofolate reductase inhibitors on normal and cancer cell proliferation. Chem Med Chem 2008, 3, 421-424.
  22. A. M. Ferrari, G. Degliesposti, M. Sgobba, G. Rastelli. Validation of an automated procedure for the prediction of relative free energies of binding on a set of aldose reductase inhibitors. Bioorg. Med. Chem. 2007, 15,7865-7877.
  23. N. Jacq, V. Breton, H.Y. Chen, L.Y. Ho, M. Hofmann, V. Kasam, H.C. Lee, Y. Legre´, S.C. Lin, A. Maaß, E. Medernach, I. Merelli, L. Milanesi, G. Rastelli, M. Reichstadt, J. Salzemann. Virtual screening on large scale grids. Parallel Computing 2007, 33, 289-301.
  24. N. Jacq, V. Breton, H-Y Chen, L-Y Ho, M. Hofmann, H-C Lee, Y. Legré, S.C. Lin, A. Maa, E. Medernach, I. Merelli, L. Milanesi, G. Rastelli, M. Reichstadt, J. Salzemann, H. Schwichtenger, M. Sridhar, V. Kasam, Y-T Wu, M. Zimmermann. “Grid-enabled high throughput virtual screening”. In “Distributed, High-Performance and Grid Computing in Computational Biology”, bookseries “Lecture Notes in Computer Science”. W. Dubitzky et al.(Eds.). Springer-Verlag Berlin Heidelberg. ISBN 978-3-540-69841-8. 2007, vol. 4360, pp. 45-59.
  25. A. M. Ferrari, M. Sgobba, M.C. Gamberini, G. Rastelli. Relationship between quantum-chemical descriptors of proton dissociation and experimental acidity constants of variously hydroxylated coumarins. Identification of the biologically active species for xanthine oxidase inhibition. European Journal of Medicinal Chemistry 2007, 42, 1028-1031.
  26. G. Rastelli, Z. Q. Tian, Z. Wang, D. Myles, Y. Liu. Structure-based design of 7-carbamate analogs of geldanamycin. Bioorganic & Medicinal Chemistry Letters 2005, 15, 5016-5021.
  27. Z. Q. Tian, Y. Liu, D. Zhang, Z. Wang, S. D. Dong, C. W. Carreras, Y. Zhou, G. Rastelli, D. V. Santi, D. C. Myles. Synthesis and biological activities of novel 17-aminogeldanamycin derivatives. Bioorganic & Medicinal Chemistry 2004, 12, 5317-5329.
  28. M. D. Parenti, S. Pacchioni, A. M. Ferrari, G. Rastelli. Three-dimensional quantitative structure-activity relationship analysis of a set of Plasmodium falciparum dihydrofolate reductase inhibitors using a pharmacophore generation approach. Journal of Medicinal Chemistry 2004, 47, 4258-4267.
  29. G. Rastelli, S. Pacchioni, M.D. Parenti. Structure of Plasmodium vivax dihydrofolate reductase determined by homology modeling and molecular dynamics refinement. Bioorganic & Medicinal Chemistry Letters 2003, 13, 3257-3260.
  30. S. Ghelli, M. Rinaldi, D. Barlocco, A. Gelain, P. Pecorari, D. Tondi, G. Rastelli, M.P. Costi. Ortho-halogen naphthaleins as specific inhibitors of lactobacillus casei thymidylate synthase. Conformational properties and biological activity. Bioorganic & Medicinal Chemistry 2003, 11, 951-963.
  31. G. Rastelli, S. Pacchioni, W. Sirawaraporn, R. Sirawaraporn, M.D. Parenti, A.M. Ferrari. Docking and database screening reveal new classes of Plasmodium falciparum Dihydrofolate Reductase inhibitors. Journal of Medicinal Chemistry 2003, 46, 2834-2845.
  32. J.M. Jez, J.C.H. Chen, G. Rastelli, R.M. Stroud, D.V. Santi. Crystal structure and molecular modeling of 17-DMAG in complex with human Hsp90. Chemistry & Biology 2003, 10, 361-368.
  33. L. Costantino, A.M. Ferrari, M.C. Gamberini, G. Rastelli. Nitrophenyl derivatives as Aldose Reductase inhibitors. Bioorganic & Medicinal Chemistry 2002, 10, 3923-3931.
  34. I. Cecconi, A. Scaloni, G. Rastelli, M. Moroni, P.G. Vilardo, L. Costantino, M. Cappiello, D. Garland, D. Carper, J.M. Petrash, A. Del Corso, U. Mura. Oxidative modification of Aldose Reductase induced by copper ion. Definition of the metal-protein interaction mechanism. Journal of Biological Chemistry 2002, 277, 42017-42027.
  35. W. Sirawaraporn, R. Sirawaraporn, S. Yongkiettrakul, A. Amornpol, G. Rastelli, S. Kamchonwongpaisan, Y. Yuthavong. Mutational analysis of Plasmodium falciparum dihydrofolate reductase: the role of aspartate 54 and phenylalanine 223 on catalytic activity and antifolate binding. Molecular and Biochemical Parasitology 2002, 121, 185-193.
  36. G. Rastelli, A.M. Ferrari, L. Costantino, M. C. Gamberini. Discovery of new inhibitors of aldose reductase from molecular docking and database screening. Bioorganic & Medicinal Chemistry 2002, 10, 1437-1450.
  37. G. Rastelli, L. Costantino, M. C. Gamberini, A. Del Corso, U. Mura, J.M. Petrash, A.M. Ferrari, S. Pacchioni. Binding of 1-benzopyran-4-one derivatives to aldose reductase: a free energy perturbation study. Bioorganic & Medicinal Chemistry 2002, 10, 1427-1436.

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