Sabrina Pricl

Summary

Affiliation: University of Trieste
Country: Italy

Publications

  1. ncbi request reprint Multiscale modeling of protein transport in silicon membrane nanochannels. Part 2. From molecular parameters to a predictive continuum diffusion model
    Francesco Amato
    Department of Experimental and Clinical Medicine, Universita degli Studi Magna Graecia, Via T Campanella 115, 88100 Catanzaro, Italy
    Biomed Microdevices 8:291-8. 2006
  2. doi request reprint Activate and resist: L576P-KIT in GIST
    Elena Conca
    Laboratory of Experimental Molecular Pathology, Departments of Pathology, Fondazione Istituto Di Ricovero e Cura a Carattere Scientifico IRCCS Istituto Nazionale dei Tumori, Milan, Italy
    Mol Cancer Ther 8:2491-5. 2009
  3. ncbi request reprint T315I-mutated Bcr-Abl in chronic myeloid leukemia and imatinib: insights from a computational study
    Sabrina Pricl
    Molecular Simulation Engineering Laboratory, Department of Chemical Engineering, University of Trieste, Piazzale Europa 1, 34127 Trieste, Italy
    Mol Cancer Ther 4:1167-74. 2005
  4. ncbi request reprint Multiscale modeling of protein transport in silicon membrane nanochannels. Part 1. Derivation of molecular parameters from computer simulations
    Sabrina Pricl
    Molecular Simulation Engineering MOSE Laboratory, Department of Chemical Engineering, University of Trieste, Piazzale Europa 1, 34127 Trieste, Italy
    Biomed Microdevices 8:277-90. 2006
  5. doi request reprint T670X KIT mutations in gastrointestinal stromal tumors: making sense of missense
    Tiziana Negri
    Experimental Molecular Pathology, Department of Pathology, Fondazione IRCCS Istituto Nazionale dei Tumori, Milan, Italy
    J Natl Cancer Inst 101:194-204. 2009
  6. ncbi request reprint Synthesis, antifungal and antimycobacterial activities of new bis-imidazole derivatives, and prediction of their binding to P450(14DM) by molecular docking and MM/PBSA method
    Daniele Zampieri
    Department of Pharmaceutical Sciences, Piazzale Europa 1, University of Trieste, 34127 Trieste, Italy
    Bioorg Med Chem 15:7444-58. 2007
  7. doi request reprint Antimycobacterial activity of new 3,5-disubstituted 1,3,4-oxadiazol-2(3H)-one derivatives. Molecular modeling investigations
    Daniele Zampieri
    Department of Pharmaceutical Sciences, Piazzale Europa 1, University of Trieste, Trieste, Italy
    Bioorg Med Chem 17:4693-707. 2009
  8. doi request reprint A 3D-pharmacophore model for sigma2 receptors based on a series of substituted benzo[d]oxazol-2(3H)-one derivatives
    Erik Laurini
    Department of Pharmaceutical Sciences, University of Trieste, 34127 Trieste, Italy
    Bioorg Med Chem Lett 20:2954-7. 2010
  9. doi request reprint In vitro and in silico studies of MDM2/MDMX isoforms predict Nutlin-3A sensitivity in well/de-differentiated liposarcomas
    Fabio Bozzi
    Laboratory of Experimental Molecular Pathology, Department of Pathology, Fondazione IRCCS, Istituto Nazionale dei Tumori, Milan, Italy
    Lab Invest 93:1232-40. 2013
  10. doi request reprint Synthesis, biological evaluation, and three-dimensional in silico pharmacophore model for sigma(1) receptor ligands based on a series of substituted benzo[d]oxazol-2(3H)-one derivatives
    Daniele Zampieri
    Department of Pharmaceutical Sciences, Piazzale Europa 1, University of Trieste, 34127 Trieste, Italy
    J Med Chem 52:5380-93. 2009

Collaborators

Detail Information

Publications36

  1. ncbi request reprint Multiscale modeling of protein transport in silicon membrane nanochannels. Part 2. From molecular parameters to a predictive continuum diffusion model
    Francesco Amato
    Department of Experimental and Clinical Medicine, Universita degli Studi Magna Graecia, Via T Campanella 115, 88100 Catanzaro, Italy
    Biomed Microdevices 8:291-8. 2006
    ....
  2. doi request reprint Activate and resist: L576P-KIT in GIST
    Elena Conca
    Laboratory of Experimental Molecular Pathology, Departments of Pathology, Fondazione Istituto Di Ricovero e Cura a Carattere Scientifico IRCCS Istituto Nazionale dei Tumori, Milan, Italy
    Mol Cancer Ther 8:2491-5. 2009
    ..Accordingly, the modeling evidence strongly supports the lack of tumoral regression we observed at the histological level...
  3. ncbi request reprint T315I-mutated Bcr-Abl in chronic myeloid leukemia and imatinib: insights from a computational study
    Sabrina Pricl
    Molecular Simulation Engineering Laboratory, Department of Chemical Engineering, University of Trieste, Piazzale Europa 1, 34127 Trieste, Italy
    Mol Cancer Ther 4:1167-74. 2005
    ....
  4. ncbi request reprint Multiscale modeling of protein transport in silicon membrane nanochannels. Part 1. Derivation of molecular parameters from computer simulations
    Sabrina Pricl
    Molecular Simulation Engineering MOSE Laboratory, Department of Chemical Engineering, University of Trieste, Piazzale Europa 1, 34127 Trieste, Italy
    Biomed Microdevices 8:277-90. 2006
    ....
  5. doi request reprint T670X KIT mutations in gastrointestinal stromal tumors: making sense of missense
    Tiziana Negri
    Experimental Molecular Pathology, Department of Pathology, Fondazione IRCCS Istituto Nazionale dei Tumori, Milan, Italy
    J Natl Cancer Inst 101:194-204. 2009
    ..We sought to determine why Thr is always replaced by Ile...
  6. ncbi request reprint Synthesis, antifungal and antimycobacterial activities of new bis-imidazole derivatives, and prediction of their binding to P450(14DM) by molecular docking and MM/PBSA method
    Daniele Zampieri
    Department of Pharmaceutical Sciences, Piazzale Europa 1, University of Trieste, 34127 Trieste, Italy
    Bioorg Med Chem 15:7444-58. 2007
    ..The results obtained in silico showed that the active compounds may interact at the active site of protein, and that their binding free energy values are in agreement with the corresponding experimental activity values...
  7. doi request reprint Antimycobacterial activity of new 3,5-disubstituted 1,3,4-oxadiazol-2(3H)-one derivatives. Molecular modeling investigations
    Daniele Zampieri
    Department of Pharmaceutical Sciences, Piazzale Europa 1, University of Trieste, Trieste, Italy
    Bioorg Med Chem 17:4693-707. 2009
    ....
  8. doi request reprint A 3D-pharmacophore model for sigma2 receptors based on a series of substituted benzo[d]oxazol-2(3H)-one derivatives
    Erik Laurini
    Department of Pharmaceutical Sciences, University of Trieste, 34127 Trieste, Italy
    Bioorg Med Chem Lett 20:2954-7. 2010
    ..97 and a RMSD of 0.48...
  9. doi request reprint In vitro and in silico studies of MDM2/MDMX isoforms predict Nutlin-3A sensitivity in well/de-differentiated liposarcomas
    Fabio Bozzi
    Laboratory of Experimental Molecular Pathology, Department of Pathology, Fondazione IRCCS, Istituto Nazionale dei Tumori, Milan, Italy
    Lab Invest 93:1232-40. 2013
    ..However, our findings predict heterogeneous responses depending on the relative expression of mdm2, mdm2-b, mdmx, and mdmx-s transcripts and proteins. ..
  10. doi request reprint Synthesis, biological evaluation, and three-dimensional in silico pharmacophore model for sigma(1) receptor ligands based on a series of substituted benzo[d]oxazol-2(3H)-one derivatives
    Daniele Zampieri
    Department of Pharmaceutical Sciences, Piazzale Europa 1, University of Trieste, 34127 Trieste, Italy
    J Med Chem 52:5380-93. 2009
    ....
  11. doi request reprint Another brick in the wall. Validation of the σ1 receptor 3D model by computer-assisted design, synthesis, and activity of new σ1 ligands
    Erik Laurini
    Molecular Simulation Engineering Laboratory, Department of Industrial Engineering and Information Technology, University of Trieste, Via Valerio 10, 34127 Trieste, Italy
    Mol Pharm 9:3107-26. 2012
    ..Moreover, it also supports and corroborates the currently available biochemical data concerning the σ(1) protein residues considered essential for σ(1) ligand binding and activity...
  12. doi request reprint Self-organization of mixtures of fluorocarbon and hydrocarbon amphiphilic thiolates on the surface of gold nanoparticles
    Paola Posocco
    Molecular Simulation Engineering Laboratory MOSE, DI3, University of Trieste, 34127 Trieste, Italy
    ACS Nano 6:7243-53. 2012
    ..Moreover, this study definitively proves that a mixed monolayer is a complex system with properties markedly different from those characterizing the parent homoligand monolayers...
  13. ncbi request reprint Functional analysis and molecular modeling show a preserved wild-type activity of p53(C238Y)
    Marco Ferrone
    Molecular Simulation Engineering Laboratory, Department of Chemical Engineering, University of Trieste, Piazzale Europa 1, 34127 Trieste, Italy
    Mol Cancer Ther 5:1467-73. 2006
    ..Additional molecular modeling data highlighted the structural similarities between p53(C238Y) and wild-type p53, further supporting that the p53(C238Y) mutant still retains functional wild-type p53 properties...
  14. ncbi request reprint Synthesis and receptor binding studies of some new arylcarboxamide derivatives as sigma-1 ligands
    Daniele Zampieri
    Department of Chemistry and Pharmaceutical Sciences, Piazzale Europa 1, University of Trieste, 34127 Trieste, Italy Electronic address
    Bioorg Med Chem Lett 24:1021-5. 2014
    ..Two out of 16 derivatives showed an interesting σ1 affinity (21.2 and 13.6nM-compounds 2m and 2p) and a good selectivity (Ki(σ2)/Ki(σ1) >140 and >40, respectively). ..
  15. ncbi request reprint In silico prediction of medium effects on esterification equilibrium using the COSMO-RS method
    Maurizio Fermeglia
    Molecular Simulation Engineering MOSE Laboratory, DICAMP, and Dipartimento di Scienze Farmaceutiche, Universita degli Studi di Trieste, Italy
    Biotechnol Prog 22:1146-52. 2006
    ..The COSMO-RS method opens up new perspectives for the development of theoretical models for solvent selection with general applicability...
  16. doi request reprint Through the open door: Preferential binding of dasatinib to the active form of BCR-ABL unveiled by in silico experiments
    Erik Laurini
    Molecular Simulations Engineering MOSE Laboratory DEA, University of Trieste, Piazzale Europa 1, 34127 Trieste, Italy
    Mol Oncol 7:968-75. 2013
    ..Importantly, our results support recent NMR solution results demonstrating no evidence of dasatinib bound to the inactive form of BCR-ABL...
  17. doi request reprint Structural requirements of 2-oxoglutaric acid analogues to mimic its signaling function
    Xinjun Liu
    Aix Marseille Universite, CINaM CNRS UMR 7325, 13288 Marseille, France, College of Chemistry and Molecular Sciences, Wuhan University, Wuhan 430072, P R China, Molecular Simulation Engineering Laboratory, University of Trieste, 34127 Trieste, Italy, National Interuniversity Consortium for Material Science and Technology, Research Unit MOSE DEA, Trieste University, Italy, Spectropole, Faculte de Saint Jerome, Marseille, France, and Aix Marseille Universite, LCB CNRS UMR 7283, 13402 Marseille, France
    Org Lett 15:4662-5. 2013
    ..This discovery opens new perspectives in the design, synthesis, and implementation of specific 2-OG analogues as molecular probes for investigating the complex 2-OG signaling pathways. ..
  18. doi request reprint Impact of siRNA overhangs for dendrimer-mediated siRNA delivery and gene silencing
    Paola Posocco
    Molecular Simulation Engineering MOSE Laboratory, Department of Engineering and Architecture DEA, University of Trieste, Via Valerio 10, 34127 Trieste, Italy
    Mol Pharm 10:3262-73. 2013
    ..Our findings can be instrumental in designing siRNA entities with enhanced capability to achieve effective RNA interference for therapeutic applications. ..
  19. ncbi request reprint Structure and energetics of biocompatible polymer nanocomposite systems: a molecular dynamics study
    Radovan Toth
    Molecular Simulation Engineering MOSE Laboratory, Department of Chemical Engineering, University of Trieste, Piazzale Europa 1, 34127 Trieste, Italy
    Biomacromolecules 7:1714-9. 2006
    ....
  20. ncbi request reprint Antifungal and antimycobacterial activity of new imidazole and triazole derivatives. A combined experimental and computational approach
    Elena Banfi
    Microbiology Laboratory, Department of Biomedical Sciences, University of Trieste I 34127 Trieste, Italy
    J Antimicrob Chemother 58:76-84. 2006
    ..To synthesize new antimycobacterial and antifungal drugs that act by binding to sterol 14alpha-demethylase (14DM) and to characterize the drug-target protein interactions using computer-based molecular simulations...
  21. doi request reprint Simple, fast, and accurate in silico estimations of contact angle, surface tension, and work of adhesion of water and oil nanodroplets on amorphous polypropylene surfaces
    Daniel Romero Nieto
    Molecular Simulation Engineering MOSE Laboratory, Department of Industrial Engineering and Information Technology DI3, and INSTM, Trieste Unit, University of Trieste, Via Valerio 10, 34127 Trieste, Italy
    ACS Appl Mater Interfaces 4:2855-9. 2012
    ....
  22. doi request reprint Analysis of the molecular interactions of the potent analgesic S1RA with the σ1 receptor
    Erik Laurini
    Molecular Simulation Engineering MOSE Laboratory DEA, University of Trieste, Piazzale Europa 1, 34127 Trieste, Italy
    Bioorg Med Chem Lett 23:2868-71. 2013
    ..Here we show that, with respect to other potent σ1 ligands, S1RA is able to compensate this loss by fulfilling all other pharmacophoric requirements and by gaining in solvation energy...
  23. doi request reprint Modeling the multivalent recognition between dendritic molecules and DNA: understanding how ligand "sacrifice" and screening can enhance binding
    Giovanni M Pavan
    Molecular Simulations Engineering MOSE Laboratory, Department of Chemical Engineering DICAMP, University of Trieste, Piazzale Europa 1, 34127 Trieste, Italy
    J Am Chem Soc 131:9686-94. 2009
    ..The concept suggested by this modeling study, in which ligand "sacrifice" and binding site screening combine to enable high-affinity binding, is a new paradigm in multivalency...
  24. ncbi request reprint Polyamidoamine (Yet Not PAMAM) dendrimers as bioinspired materials for drug delivery: structure-activity relationships by molecular simulations
    Lorenzo Metullio
    Computer aided Systems Laboratory, Department of Chemical Engineering, University of Trieste, Piazzale Europa 1, I 34127 Trieste, Italy
    Biomacromolecules 5:1371-8. 2004
    ..In particular, all noncytotoxic dendrimers were characterized by a more dense and globular shape and by a smoother surface pattern, as quantified by their fractal dimension D...
  25. ncbi request reprint Antimycobacterial activity of new 3-substituted 5-(pyridin-4-yl)-3H-1,3,4-oxadiazol-2-one and 2-thione derivatives. Preliminary molecular modeling investigations
    Maria Grazia Mamolo
    Department of Pharmaceutical Sciences, Piazzale Europa 1, University of Trieste, 34127 Trieste, Italy
    Bioorg Med Chem 13:3797-809. 2005
    ....
  26. doi request reprint Poly(amidoamine)-based dendrimer/siRNA complexation studied by computer simulations: effects of pH and generation on dendrimer structure and siRNA binding
    Kostas Karatasos
    Chemical Engineering Department, Aristotle University of Thessaloniki, Thessaloniki, Greece
    Macromol Biosci 12:225-40. 2012
    ..All these features are of key importance in the multifaceted mechanism of dendrimer/gene complexation, and their understanding can provide valuable insight toward the design of more efficient nucleic acid nanocarriers...
  27. ncbi request reprint A complete multiscale modelling approach for polymer-clay nanocomposites
    Giulio Scocchi
    Molecular Simulation Engineering MOSE Laboratory, DICAMP, University of Trieste, Piazzale Europa 1, 34127 Trieste Italy, Fax 39 040569823 http www mose units it
    Chemistry 15:7586-92. 2009
    ..Importantly, our methodology is a truly bottom-up approach, and no "learning from experiment" was needed in any step of the entire procedure...
  28. ncbi request reprint Computer-aided simulation of a dendrimer with a protoporphyrinic core as potential, novel hemoprotein mimic
    Maurizio Fermeglia
    Computer aided Systems Laboratory, Department of Chemical Engineering DICAMP, University of Trieste, Piazzale Europa 1, 34127 Trieste, Italy
    Bioorg Med Chem 10:2471-8. 2002
    ..The main results of this study have led us to conclude that all dendrimer generations can bind oxygen stably, the fifth generation being the most affine to the myoglobin molecule, the natural carrier of blood oxygen...
  29. ncbi request reprint Structure-based design of inhibitors of NS3 serine protease of hepatitis C virus
    Vladimir Frecer
    International Centre for Science and High Technology, UNIDO, Area Science Park, Padriciano 99, I 34012, Trieste, Italy
    J Mol Graph Model 22:209-20. 2004
    ..The library of the optimised inhibitors contains promising drug candidates-water-soluble anionic hexapeptides with predicted Ki* in the picomolar range...
  30. ncbi request reprint KIT/Val654 Ala receptor detected in one imatinib-resistant GIST patient
    Elena Tamborini
    Cancer Res 65:1115; author reply 1115. 2005
  31. ncbi request reprint Re: Response of a KIT-positive extra-abdominal fibromatosis to imatinib mesylate and KIT genetic analysis
    Elena Tamborini
    J Natl Cancer Inst 98:1583-4. 2006
  32. ncbi request reprint Design, synthesis and anti flaviviridae activity of N(6)-, 5',3'-O- and 5',2'-O-substituted adenine nucleoside analogs
    Angela Angusti
    Department of Pharmaceutical Sciences, University of Ferrara, Ferrara, Italy
    Chem Pharm Bull (Tokyo) 56:423-32. 2008
    ..A molecular modeling study was also carried out to highlight the possible interactions between this compounds class and the corresponding hepatitis C virus (HCV) enzyme...
  33. ncbi request reprint Simple but highly effective three-dimensional chemical-feature-based pharmacophore model for diketo acid derivatives as hepatitis C virus RNA-dependent RNA polymerase inhibitors
    Roberto Di Santo
    Istituto Pasteur Fondazione Cenci Bolognetti Dipartimento di Studi Farmaceutici, University of Rome La Sapienza, P le Aldo Moro 5, I 00185 Roma, Italy
    J Med Chem 48:6304-14. 2005
    ..The results demonstrate that the hypothesis derived in this study can be considered to be a useful tool in designing new leads based on ADK scaffolds as HCV RdRp inhibitors...
  34. ncbi request reprint Activity of Mannich bases of 7-hydroxycoumarin against Flaviviridae
    Mauro Mazzei
    Department of Pharmaceutical Sciences, Viale Benedetto XV, 3, 16132 Genova, Italy
    Bioorg Med Chem 16:2591-605. 2008
    ..The good correlation between calculated molecular modeling IC(50) and experimental EC(50) indicates that DNA polymerase is potentially involved in the inhibition of surrogate HCV viruses...
  35. ncbi request reprint Design and synthesis of phosphonoacetic acid (PPA) ester and amide bioisosters of ribofuranosylnucleoside diphosphates as potential ribonucleotide reductase inhibitors and evaluation of their enzyme inhibitory, cytostatic and antiviral activity
    Stefano Manfredini
    Department of Pharmaceutical Sciences, University of Ferrara, Ferrara, Italy
    Antivir Chem Chemother 14:183-94. 2003
    ....
  36. ncbi request reprint 2(3)-Aryl-thio(oxy)-methylquinoxaline derivatives: a new class of P-glycoprotein-mediated drug efflux inhibitors
    Antonio Carta
    Dipartimento Farmaco Chimico Tossicologico, Via Muroni 23 A, 07100 Sassari, Italy
    Med Chem 4:194-205. 2008
    ..Furthermore, we can conclude that replacement of oxygen with sulphur atom did not improve the biological activity...