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22 p, 904.1 KB |
Binding of VIVO2+, VIVOL, VIVOL2 and VVO2L Moieties to Proteins : X-ray/Theoretical Characterization and Biological Implications
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Santos, Marino F.A. (Universidade NOVA de Lisboa) ;
Sciortino, Giuseppe (Institut d'Investigacions Químiques de Catalunya) ;
Correia, Isabel (Universidade de Lisboa) ;
Fernandes, Andreia C.P. (Universidade NOVA de Lisboa) ;
Santos-Silva, Teresa (Universidade NOVA de Lisboa) ;
Pisanu, Federico (Università di Sassari) ;
Garribba, Eugenio (Università di Sassari. Dipartimento di Medicina, Chirurgia e Farmacia) ;
Costa Pessoa, João (Universidade de Lisboa)
Vanadium compounds have frequently been proposed as therapeutics, but their application has been hampered by the lack of information on the different V-containing species that may form and how these interact with blood and cell proteins, and with enzymes. [...]
2022 -  10.1002/chem.202200105
Chemistry, Vol. 28, Issue 40 (July 2022) , art. e202200105
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2.
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52 p, 1.9 MB |
Design, synthesis, structure-activity relationships and X-ray structural studies of novel 1-oxopyrimido[4,5-c]quinoline-2-acetic acid derivatives as selective and potent inhibitors of human aldose reductase
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Crespo, Isidro (Universitat Autònoma de Barcelona. Departament de Bioquímica i de Biologia Molecular) ;
Giménez-Dejoz, Joan (Universitat Autònoma de Barcelona. Departament de Bioquímica i de Biologia Molecular) ;
Porté, Sergio (Universitat Autònoma de Barcelona. Departament de Bioquímica i de Biologia Molecular) ;
Cousido-Siah, Alexandra (Institut de Génétique et de Biologie Moléculaire et Cellulaire, France) ;
Mitschler, André (Institut de Génétique et de Biologie Moléculaire et Cellulaire, France) ;
Podjarny, Alberto (Institut de Génétique et de Biologie Moléculaire et Cellulaire, France) ;
Pratsinis, Harris (Institute of Biosciences and Applications, National Centre of Scientific Research "Demokritos", Athens, Greece) ;
Kletsas, Dimitris (Institute of Biosciences and Applications, National Centre of Scientific Research "Demokritos", Athens, Greece) ;
Parés i Casasampera, Xavier (Universitat Autònoma de Barcelona. Departament de Bioquímica i de Biologia Molecular) ;
Ruiz, Francesc Xavier (Institut de Génétique et de Biologie Moléculaire et Cellulaire, France) ;
Metwally, Kamel (Zagazig University, Egypt) ;
Farrés, Jaume (Universitat Autònoma de Barcelona. Departament de Bioquímica i de Biologia Molecular)
Human aldose reductase (AKR1B1, AR) is a key enzyme of the polyol pathway, catalyzing the reduction of glucose to sorbitol at high glucose concentrations, as those found in diabetic condition. Indeed, AKR1B1 overexpression is related to diabetes secondary complications and, in some cases, with cancer. [...]
2018 - 10.1016/j.ejmech.2018.04.015
European Journal of Medicinal Chemistry, Vol. 152 (2018) , p. 160-174
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16 p, 1.1 MB |
Synthesis, antiviral evaluation, and computational studies of cyclobutane and cyclobutene L-nucleoside analogues
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Miralles Llumà, Rosa (Universitat Autònoma de Barcelona. Departament de Química) ;
Figueras, Antoni (Universitat Autònoma de Barcelona. Departament de Química) ;
Busqué Sánchez, Félix (Universitat Autònoma de Barcelona. Departament de Química) ;
Alvarez-Larena, Angel (Universitat Autònoma de Barcelona. Servei de Difracció de Raigs X) ;
Balzarini, Jan (KU Leuven. Rega Institute for Medical Research) ;
Figueredo Galimany, Marta (Universitat Autònoma de Barcelona. Departament de Química) ;
Font i Cierco, Josep (Universitat Autònoma de Barcelona. Departament de Química) ;
Alibes, Ramón (Universitat Autònoma de Barcelona. Departament de Química) ;
Maréchal, Jean-Didier (Universitat Autònoma de Barcelona. Departament de Química)
This paper describes the stereoselective synthesis of a series of functionalized cyclobutane and cyclobutene L-nucleoside analogues featuring a methylene spacer between the carbocycle and the nucleobase. [...]
2013 - 10.1002/ejoc.201301097
European journal of organic chemistry, Vol. 2013, issue 34 (Dec. 2013) , p. 7761-7775
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14 p, 13.3 MB |
Molecular Insights into the Regulation of 3-Phosphoinositide-Dependent Protein Kinase 1 : Modeling the Interaction between the Kinase and the Pleckstrin Homology Domains
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García Viloca, Mireia (Universitat Autònoma de Barcelona. Departament de Química) ;
Bayascas Ramírez, José Ramón (Universitat Autònoma de Barcelona. Institut de Neurociències) ;
Lluch López, Josep Maria (Universitat Autònoma de Barcelona. Institut de Biotecnologia i de Biomedicina "Vicent Villar Palasí") ;
González-Lafont, Àngels (Universitat Autònoma de Barcelona. Departament de Química) ;
Universitat Autònoma de Barcelona.
Departament de Bioquímica i de Biologia Molecular
The 3-phosphoinositide-dependent protein kinase 1 (PDK1) K465E mutant kinase can still activate protein kinase B (PKB) at the membrane in a phosphatidylinositol-3,4,5-trisphosphate (PIP3, PtdIns(3,4,5)P3) independent manner. [...]
2022 - 10.1021/acsomega.2c02020
ACS omega, Vol. 7, Issue 29 (July 2022) , p. 25186-25199
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12 p, 3.0 MB |
Computational assessment of the impact of Cu(II) and Al(III) on β-amyloid fibrils : Binding sites, structural stability, and possible physiological implications
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Roldán-Martín, Lorena (Universitat Autònoma de Barcelona. Departament de Química) ;
Sodupe Roure, Mariona (Universitat Autònoma de Barcelona. Departament de Química) ;
Maréchal, Jean-Didier (Universitat Autònoma de Barcelona. Departament de Química)
One of Alzheimer's disease major hallmarks is the aggregation of β-amyloid peptide, a process in which metal ions play an important role. In the present work, an integrative computational study has been performed to identify the metal-binding regions and determine the conformational impact of Cu(II) and Al(III) ion binding to the β-amyloid (Aβ) fibrillary structure. [...]
2023 - 10.3389/fnins.2023.1110311
Frontiers in Neuroscience, Vol. 17 (February 2023) , art. 1110311
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6.
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15 p, 3.6 MB |
Cross-communication between G and G in a G-protein-coupled receptor heterotetramer guided by a receptor C-terminal domain
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Navarro Brugal, Gemma (Universitat de Barcelona. Departament de Bioquímica i Biomedicina Molecular) ;
Cordomí Montoya, Arnau (Universitat Autònoma de Barcelona. Departament de Pediatria, Obstetrícia i Ginecologia i Medicina Preventiva i Salut Pública) ;
Brugarolas, Marc (Universitat de Barcelona. Departament de Bioquímica i Biomedicina Molecular) ;
Moreno, Estefanía (Universitat de Barcelona. Departament de Bioquímica i Biomedicina Molecular) ;
Aguinaga Andrés, David (Universitat de Barcelona. Departament de Bioquímica i Biomedicina Molecular) ;
Pérez-Benito, Laura (Universitat Autònoma de Barcelona. Departament de Pediatria, Obstetrícia i Ginecologia i Medicina Preventiva i Salut Pública) ;
Ferré, Sergi (National Institutes of Health, Baltimore, USA) ;
Cortés, Antoni (Universitat de Barcelona. Departament de Bioquímica i Biomedicina Molecular) ;
Casadó, Vicent (Universitat de Barcelona. Departament de Bioquímica i Biomedicina Molecular) ;
Mallol, Josefa (Universitat de Barcelona. Departament de Bioquímica i Biomedicina Molecular) ;
Canela, Enric I. (Universitat de Barcelona. Departament de Bioquímica i Biomedicina Molecular) ;
Lluís, Carme (Universitat de Barcelona. Departament de Bioquímica i Biomedicina Molecular) ;
Pardo Carrasco, Leonardo (Universitat Autònoma de Barcelona. Departament de Pediatria, Obstetrícia i Ginecologia i Medicina Preventiva i Salut Pública) ;
McCormick, Peter J. (Universitat de Barcelona) ;
Franco, Rafael (Universitat de Barcelona. Departament de Bioquímica i Biomedicina Molecular)
G-protein-coupled receptor (GPCR) heteromeric complexes have distinct properties from homomeric GPCRs, giving rise to new receptor functionalities. Adenosine receptors (AR or AR) can form AR-AR heteromers (A-AHet), and their activation leads to canonical G-protein-dependent (adenylate cyclase mediated) and -independent (β-arrestin mediated) signaling. [...]
2018 - 10.1186/s12915-018-0491-x
BMC biology, Vol. 16 (february 2018)
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18 p, 3.5 MB |
Single-nucleotide polymorphisms (SNP) mining and their effect on the tridimensional protein structure prediction in a set of immunity-related expressed sequence tags (EST) in Atlantic salmon (Salmo salar)
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Vallejos Vidal, Eva Carolina (Universitat Autònoma de Barcelona. Departament de Biologia Cel·lular, de Fisiologia i d'Immunologia) ;
Reyes-Cerpa, Sebastián (Universidad Mayor. Centro de Genómica y Bioinformática) ;
Rivas-Pardo, Jaime Andrés (Universidad Mayor. Escuela de Biotecnología) ;
Maisey, Kevin (Universidad de Santiago de Chile. Departamento de Biología Acuícola) ;
Yáñez, José M. (Universidad de Chile. Facultad de Ciencias Veterinarias y Pecuarias) ;
Valenzuela, Hector (Universidad de Santiago de Chile. Centro de Biotecnología Acuícola) ;
Cea, Pablo A. (Universidad de Chile. Facultad de Ciencias) ;
Castro-Fernandez, Victor (Universidad de Chile. Facultad de Ciencias) ;
Tort Bardolet, Lluís (Universitat Autònoma de Barcelona. Departament de Biologia Cel·lular, de Fisiologia i d'Immunologia) ;
Sandino, Ana María (Universidad de Santiago de Chile. Centro de Biotecnología Acuícola) ;
Imarai, Mónica (Universidad de Santiago de Chile. Centro de Biotecnología Acuícola) ;
Reyes-López, Felipe E. (Universitat Autònoma de Barcelona. Departament de Biologia Cel·lular, de Fisiologia i d'Immunologia)
Single-nucleotide polymorphisms (SNPs) are single genetic code variations considered one of the most common forms of nucleotide modifications. Such SNPs can be located in genes associated to immune response and, therefore, they may have direct implications over the phenotype of susceptibility to infections affecting the productive sector. [...]
2020 - 10.3389/fgene.2019.01406
Frontiers in genetics, Vol. 10 (Feb. 2020) , art. 1406
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14 p, 1.4 MB |
Machine-learning interatomic potentials enable first-principles multiscale modeling of lattice thermal conductivity in graphene/borophene heterostructures
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Mortazavi, Bohayra (Leibniz Universität Hannover. Department of Mathematics and Physics) ;
Podryabinkin, Evgeny V. (Skolkovo Innovation Center) ;
Roche, Stephan (Institut Català de Nanociència i Nanotecnologia) ;
Rabczuk, Timon (Tongji University. Department of Geotechnical Engineering) ;
Zhuang, Xiaoying (Leibniz Universität Hannover. Department of Mathematics and Physics) ;
Shapeev, Alexander V. (Skolkovo Institute of Science and Technology)
One of the ultimate goals of computational modeling in condensed matter is to be able to accurately compute materials properties with minimal empirical information. First-principles approaches such as density functional theory (DFT) provide the best possible accuracy on electronic properties but they are limited to systems up to a few hundreds, or at most thousands of atoms. [...]
2020 - 10.1039/d0mh00787k
Materials Horizons, Vol. 7, issue 9 (2020) , p. 2359-2367
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18 p, 3.9 MB |
Gpathfinder : Identification of ligand-binding pathways by a multi-objective genetic algorithm
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Sánchez-Aparicio, José-Emilio (Universitat Autònoma de Barcelona. Departament de Química) ;
Sciortino, Giuseppe (Universitat Autònoma de Barcelona. Departament de Química) ;
Viladrich Herrmannsdoerfer, Daniel (Universitat Autònoma de Barcelona. Departament de Química) ;
Orenes Chueca, Pablo (Universitat Autònoma de Barcelona. Departament de Química) ;
Rodríguez-Guerra Pedregal, Jaime (Universitat Autònoma de Barcelona. Departament de Química) ;
Maréchal, Jean-Didier (Universitat Autònoma de Barcelona. Departament de Química)
Protein-ligand docking is a widely used method to generate solutions for the binding of a small molecule with its target in a short amount of time. However, these methods provide identification of physically sound protein-ligand complexes without a complete view of the binding process dynamics, which has been recognized to be a major discriminant in binding affinity and ligand selectivity. [...]
2019 - 10.3390/ijms20133155
International journal of molecular sciences, Vol. 20, Issue 13 (July 2019) , art. 3155
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