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1.
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43 p, 2.5 MB |
Validation and Applications of Protein-Ligand Docking Approaches Improved for Metalloligands with Multiple Vacant Sites
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Sciortino, Giuseppe (Universitat Autònoma de Barcelona. Departament de Química) ;
Garribba, Eugenio (Università di Sassari. Dipartimento di Chimica e Farmacia) ;
Maréchal, Jean-Didier (Universitat Autònoma de Barcelona. Departament de Química)
Decoding the interaction between coordination compounds and proteins is of fundamental importance in biology, pharmacy, and medicine. In this context, protein-ligand docking represents a particularly interesting asset to predict how small compounds could interact with biomolecules, but to date, very little information is available to adapt these methodologies to metal-containing ligands. [...]
2019 -  10.1021/acs.inorgchem.8b02374
Inorganic Chemistry, Vol. 58, Issue 1 (January 2019) , p. 294-306
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2.
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51 p, 1.8 MB |
Interaction of Vanadium(IV) Species with Ubiquitin : A Combined Instrumental and Computational Approach
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Ugone, Valeria (Università di Sassari. Dipartimento di Chimica e Farmacia) ;
Sanna, Daniele (Consiglio Nazionale delle Ricerche. Istituto di Chimica Biomolecolare) ;
Sciortino, Giuseppe (Universitat Autònoma de Barcelona. Departament de Química) ;
Maréchal, Jean-Didier (Universitat Autònoma de Barcelona. Departament de Química) ;
Garribba, Eugenio (Università di Sassari. Dipartimento di Chimica e Farmacia)
The interaction of VIVO2+ ion and five VIVOL2 compounds with potential pharmacological application, where L indicates maltolate (ma), kojate (koj), acetylacetonate (acac), 1,2-dimethyl-3-hydroxy-4(1H)-pyridinonate (dhp), and l-mimosinate (mim), with ubiquitin (Ub) was studied by EPR, ESI-MS, and computational (docking and DFT) methods. [...]
2019 - 10.1021/acs.inorgchem.9b00807
Inorganic Chemistry, Vol. 58, Issue 12 (June 2019) , p. 8064-8078
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3.
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24 p, 1.7 MB |
Accurate prediction of vertical electronic transitions of Ni(II) coordination compounds via time dependent density functional theory
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Sciortino, Giuseppe (Universitat Autònoma de Barcelona. Departament de Química) ;
Lihi, Norbert (University of Debrecen) ;
Czine, Tamás (University of Debrecen. Department of Inorganic and Analytical Chemistry) ;
Maréchal, Jean-Didier (Universitat Autònoma de Barcelona. Departament de Química) ;
Lledós, Agustí (Universitat Autònoma de Barcelona. Departament de Química) ;
Garribba, Eugenio (Università di Sassari. Dipartimento di Chimica e Farmacia)
Time dependent density functional theory calculations are completed for five Ni(II) complexes formed by polydentate peptides to predict the electronic absorption spectrum. The ligands examined were glycyl-glycyl-glycine (GGG), glycyl-glycyl-glycyl-glycine (GGGG), glycyl-glycyl-histidine (GGH), glycyl-glycyl-cysteine (GGC), and triethylenetetramine (trien). [...]
2018 - 10.1002/qua.25655
International Journal of Quantum Chemistry, Vol. 118, Issue 16 (August 2018) , p. e25655
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4.
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41 p, 2.0 MB |
Decoding Surface Interaction of VIVO Metallodrug Candidates with Lysozyme
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Sciortino, Giuseppe (Universitat Autònoma de Barcelona. Departament de Química) ;
Sanna, Daniele (Consiglio Nazionale delle Ricerche. Istituto di Chimica Biomolecolare) ;
Ugone, Valeria (Università di Sassari. Dipartimento di Chimica e Farmacia) ;
Lledós, Agustí (Universitat Autònoma de Barcelona. Departament de Química) ;
Maréchal, Jean-Didier (Universitat Autònoma de Barcelona. Departament de Química) ;
Garribba, Eugenio (Università di Sassari. Dipartimento di Chimica e Farmacia)
The interaction of metallodrugs with proteins influences their transport, uptake, and mechanism of action. In this study, we present an integrative approach based on spectroscopic (EPR) and computational (docking) tools to elucidate the noncovalent binding modes of various VIVO compounds with lysozyme, a prototypical model of protein receptor. [...]
2018 - 10.1021/acs.inorgchem.8b00134
Inorganic Chemistry, Vol. 57, Issue 8 (April 2018) , p. 4456-4469
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5.
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15 p, 1.2 MB |
Unveiling VIVO2+ Binding Modes to Human Serum Albumins by an Integrated Spectroscopic-Computational Approach
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Sciortino, Giuseppe (Universitat Autònoma de Barcelona. Departament de Química) ;
Sanna, Daniele (Consiglio Nazionale delle Ricerche. Istituto di Chimica Biomolecolare) ;
Lubinu, Giuseppe (Università di Sassari. Dipartimento di Chimica e Farmacia) ;
Maréchal, Jean-Didier (Universitat Autònoma de Barcelona. Departament de Química) ;
Garribba, Eugenio (Università di Sassari. Dipartimento di Chimica e Farmacia)
Human serum albumin (HSA) is involved in the transport of metal ions and potential metallodrugs. Depending on the metal, several sites are available, among which are N-terminal (NTS) and multi-metal binding sites (MBS). [...]
2020 - 10.1002/chem.202001492
Chemistry, Vol. 26, Issue 49 (September 2020) , p. 11316-11326
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6.
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27 p, 1.8 MB |
Prediction of the interaction of metallic moieties with proteins : An update for protein-ligand docking techniques
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Sciortino, Giuseppe (Universitat Autònoma de Barcelona. Departament de Química) ;
Rodríguez-Guerra Pedregal, Jaime (Universitat Autònoma de Barcelona. Departament de Química) ;
Lledós, Agustí (Universitat Autònoma de Barcelona. Departament de Química) ;
Garribba, Eugenio (Università di Sassari. Dipartimento di Chimica e Farmacia) ;
Maréchal, Jean-Didier (Universitat Autònoma de Barcelona. Departament de Química)
In this article, we present a new approach to expand the range of application of protein-ligand docking methods in the prediction of the interaction of coordination complexes (i. e. , metallodrugs, natural and artificial cofactors, etc. [...]
2018 - 10.1002/jcc.25080
Journal of Computational Chemistry, Vol. 39, Issue 1 (January 2018) , p. 42-51
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7.
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9 p, 1.4 MB |
Controlling oncogenic KRAS signaling pathways with a Palladium-responsive peptide
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Learte-Aymamí, Soraya (Universidade de Santiago de Compostela. Departamento de Química Orgánica) ;
Martin-Malpartida, Pau (Institut de Recerca Biomèdica) ;
Roldán-Martín, Lorena (Universitat Autònoma de Barcelona. Departament de Química) ;
Sciortino, Giuseppe (Universitat Autònoma de Barcelona. Departament de Química) ;
Couceiro, José R. (Universidade de Santiago de Compostela. Departamento de Química Orgánica) ;
Maréchal, Jean-Didier (Universitat Autònoma de Barcelona. Departament de Química) ;
Macias, Maria J. (Institut de Recerca Biomèdica) ;
Mascareñas, José L. (Universidade de Santiago de Compostela. Departamento de Química Orgánica) ;
Vázquez, M. Eugenio (Universidade de Santiago de Compostela. Departamento de Química Orgánica)
RAS oncoproteins are molecular switches associated with critical signaling pathways that regulate cell proliferation and differentiation. Mutations in the RAS family, mainly in the KRAS isoform, are responsible for some of the deadliest cancers, which has made this protein a major target in biomedical research. [...]
2022 - 10.1038/s42004-022-00691-7
Communications Chemistry, Vol. 5 (June 2022) , art. 75
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8.
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13 p, 1.3 MB |
Validation of the LUMIPULSE automated immunoassay for the measurement of core AD biomarkers in cerebrospinal fluid
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Gobom, Johan (Clinical Neurochemistry Laboratory. Sahlgrenska University Hospital) ;
Parnetti, Lucilla (Laboratory of Clinical Neurochemistry. Section of Neurology. University of Perugia) ;
Rosa-Neto, Pedro (Montreal Neurological Institute) ;
Vyhnalek, Martin (International Clinical Research Center. St. Anne's University Hospital) ;
Gauthier, Serge (Montreal Neurological Institute) ;
Cataldi, Samuela (Laboratory of Clinical Neurochemistry. Section of Neurology. University of Perugia) ;
Lerch, Ondrej (International Clinical Research Center. St. Anne's University Hospital) ;
Laczo, Jan (International Clinical Research Center. St. Anne's University Hospital) ;
Cechova, Katerina (International Clinical Research Center. St. Anne's University Hospital) ;
Clarin, Marcus (Clinical Neurochemistry Laboratory. Sahlgrenska University Hospital) ;
Benet, Andrea L. (Translational Neuroimaging Laboratory. McGill Centre for Studies in Aging. McGill University) ;
Pascoal, Tharick A. (Translational Neuroimaging Laboratory. McGill Centre for Studies in Aging. McGill University) ;
Rahmouni, Neserine (Translational Neuroimaging Laboratory. McGill Centre for Studies in Aging. McGill University) ;
Vandijck, Manu (Fujirebio Europe N.V.) ;
Huyck, Else (Fujirebio Europe N.V.) ;
Le Bastard, Nathalie (Fujirebio Europe N.V.) ;
Stevenson, Jenna (Translational Neuroimaging Laboratory. McGill Centre for Studies in Aging. McGill University) ;
Chamoun, Mira (Translational Neuroimaging Laboratory. McGill Centre for Studies in Aging. McGill University) ;
Alcolea, Daniel (Institut d'Investigació Biomèdica Sant Pau) ;
Lleó, Alberto (Institut d'Investigació Biomèdica Sant Pau) ;
Andreasson, Ulf (Clinical Neurochemistry Laboratory. Sahlgrenska University Hospital) ;
Verbeek, Marcel M. (Department of Neurology. Radboud Alzheimer Centre. Radboud University Medical Center. Donders Institute for Brain. Cognition and Behaviour) ;
Bellomo, Giovanni (Laboratory of Clinical Neurochemistry. Section of Neurology. University of Perugia) ;
Rinaldi, Roberta (Laboratory of Clinical Neurochemistry. Section of Neurology. University of Perugia) ;
Ashton, Nicholas J. (NIHR Biomedical Research Centre for Mental Health and Biomedical Research Unit for Dementia at South London and Maudsley NHS Foundation) ;
Zetterberg, Henrik (UCL Institute of Neurology (Regne Unit). UK Dementia Research Institute) ;
Sheardova, Katerina (First Department of Neurology. Faculty of Medicine. Masaryk University. St. Anne's University Hospital) ;
Hort, Jakub (First Department of Neurology. Faculty of Medicine. Masaryk University. St. Anne's University Hospital) ;
Blennow, Kaj (Clinical Neurochemistry Laboratory. Sahlgrenska University Hospital) ;
Universitat Autònoma de Barcelona
Objectives: The core cerebrospinal fluid (CSF) biomarkers; total tau (tTau), phospho-tau (pTau), amyloid β 1-42 (Aβ 1-42), and the Aβ 1-42/Aβ 1-40 ratio have transformed Alzheimer's disease (AD) research and are today increasingly used in clinical routine laboratories as diagnostic tools. [...]
2022 - 10.1515/cclm-2021-0651
Clinical Chemistry and Laboratory Medicine, Vol. 60 Núm. 2 (january 2022) , p. 207-219
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9.
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10.
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13 p, 2.1 MB |
Spiropyran-based chromic hydrogels for CO2 absorption and detection
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Marco, Arnau (Universitat Autònoma de Barcelona. Departament de Química) ;
Guirado López, Gonzalo (Universitat Autònoma de Barcelona. Departament de Química) ;
Sebastián Pérez, Rosa Maria (Universitat Autònoma de Barcelona. Departament de Química) ;
Hernando Campos, Jordi (Universitat Autònoma de Barcelona. Departament de Química)
By enabling rapid, cost-effective, user-friendly and in situ detection of carbon dioxide, colorimetric CO2 sensors are of relevance for a variety of fields. However, it still remains a challenge the development of optical chemosensors for CO2 that combine high sensitivity, selectivity and reusability with facile integration into solid materials. [...]
2023 - 10.3389/fchem.2023.1176661
Frontiers in chemistry, Vol. 11 (May 2023) , art. 1176661
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