Examinar por departamento (eus.) "Kimika Organikoa eta Ez-Organikoa"
Now showing items 81-100 of 136
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NIFPTML: Network invariant, information fusion, perturbation theory, machine learning study of dual antibacterial drugs-nanoparticles (DADNP) systems-metabolic networks interaction.
(2022-07-11)La combinación de enfoques computacionales clásicos con técnicas de aprendizaje automático (MLT) está ganando adeptos en el mundo académico y en la industria. Las MLT se utilizan en procesos de quimioinformática para ... -
NMR and molecular recognition: The interaction of human galectin-4 with the histo blood group antigens and with pathogen-associated molecules
(2022-10-05)Glycans are essential molecules that are ubiquitously found in every living cell. The interaction betweengalect in 4, a human sugar binding protein, with the histo blood group antigens has been studied by NuclearMagnetic ... -
NMR and molecular recognition: The interaction of human galectin-8 and DC-SIGN with natural glycans and glycomimetics.
(2023-03-22)Glycans are everywhere in Nature, where they play a plethora of functions in every domain of life. The recognition of glycans by lectins is at the heart of a myriad of biological proceses, including host-pathogen interactions, ... -
On the additive artificial intelligence-based discovery of nanoparticle neurodegenerative disease drug delivery systems
(Beilstein-Institut, 2024)Neurodegenerative diseases are characterized by slowly progressing neuronal cell death. Conventional drug treatment strategies often fail because of poor solubility, low bioavailability, and the inability of the drugs to ... -
OptiMo-LDLr: an integrated In silico model with enhanced predictive power for LDL receptor variants, unraveling hot spot pathogenic residues
(Wiley, 2024-04)Familial hypercholesterolemia (FH) is an inherited metabolic disease affecting cholesterol metabolism, with 90% of cases caused by mutations in the LDL receptor gene (LDLR), primarily missense mutations. This study aims ... -
Organocatalytic Enantioselective Vinylcyclopropane-Cyclopentene (VCP-CP) Rearrangement
(Wiley, 2023-05)We have demonstrated that the catalytic and enantioselective vinylcyclopropane-cyclopentene rearrangement can be carried out on (vinylcyclopropyl)acetaldehydes through activation via enamine intermediates. The reaction ... -
Palladium-catalysed Heck-type alkenylation reactions in the synthesis of quinolines. Mechanistic insights and recent applications
(Royal Society of Chemistry, 2020-05-18)Quinoline and quinolone cores are present in a wide variety of pharmaceuticals, agrochemicals and materials, as well in ligands/catalysts in asymmetric synthesis. Transition-metal catalysed based approaches have played a ... -
Palladium-Catalyzed Domino Cycloisomerization/Double Condensation of Acetylenic Acids with Dinucleophiles
(MDPI, 2022-01-17)first_page settings Open AccessArticle Palladium-Catalyzed Domino Cycloisomerization/Double Condensation of Acetylenic Acids with Dinucleophiles by Nerea Conde , María Teresa Herrero , Garazi Urgoitia and Raul ... -
Palladium-Catalyzed Oxidative Arene C-H Alkenylation Reactions Involving Olefins
(Cell Pres - Elsevier, 2022-06-01)The Palladium-catalyzed selective C-H alkenylation reaction has been established as a central synthetic transformation to enable the construction of carbon–carbon bonds in an efficient, atom-economical, and environmentally ... -
Palladium-mediated synthesis and biological evaluation of C-10b substituted Dihydropyrrolo[1,2-b]isoquinolines as antileishmanial agents
(Elsevier, 2021-04-16)The development of new molecules for the treatment of leishmaniasis is, a neglected parasitic disease, is urgent as current anti-leishmanial therapeutics are hampered by drug toxicity and resistance. The pyrrolo[ 1,2-b ... -
Pd(II)-Catalyzed Fujiwara-Moritani Reactions for the Synthesis and Functionalization of Substituted Coumarins.
(American Chemical Society, 2021-11-09)[EN]Highly substituted coumarins, privileged and versatile scaffolds for bioactive natural products and fluorescence imaging, are obtained via a Pd(II)-catalyzed direct C–H alkenylation reaction (Fujiwara–Moritani reaction), ... -
Phase-Stabilization In FAPbI3-Based Perovskite Solar Cells Via Powder Engineering And Additivisation Strategies
(2023-11-22)The steep rise in greenhouse gas emissions and increasing global energy demand ignited the innovation and implementation of clean and green energy resources such as solar energy. Among the photovoltaics (PV) technologies ... -
Polyoxometalate-Based Hybrids with 3d- and 4f-Metal Complexes Bearing Multidentate Organic Ligands From Magnetoluminescent Molecular Species to Extended Frameworks with Sorption Ability
(2023-03-30)This dissertation explores the reactivity of polyoxometalates (POMs) - a well-known class of anionic metal-oxo clusters- towards 3d- or 4f-metal complexes of multidentate organic ligands. In the first part of this work, ... -
Porous TiO2 thin film-based photocatalytic windows for an enhanced operation of optofluidic microreactors in CO2 conversion
(Elsevier, 2021-06-25)[EN] Using a photocatalytic window can simplify the design of an optofluidic microreactor, providing also a more straightforward operation. Therefore, the development of TiO2coatings on glass substrates seems appealing, ... -
Prediction of Anti-Glioblastoma Drug-Decorated Nanoparticle Delivery Systems Using Molecular Descriptors and Machine Learning
(MDPI, 2021-10-26)The theoretical prediction of drug-decorated nanoparticles (DDNPs) has become a very important task in medical applications. For the current paper, Perturbation Theory Machine Learning (PTML) models were built to predict ... -
Prediction of Antileishmanial Compounds: General Model, Preparation, and Evaluation of 2‑Acylpyrrole Derivatives
(ACS, 2022-08-10)In this work, the SOFT.PTML tool has been used to pre-process a ChEMBL dataset of pre-clinical assays of antileishmanial compound candidates. A comparative study of different ML algorithms, such as logistic regression (LOGR), ... -
Preparation of Selenium-Based Drug-Modified Polymeric Ligand-Functionalised Fe3O4 Nanoparticles as Multimodal Drug Carrier and Magnetic Hyperthermia Inductor
(MDPI, 2023-06-30)In recent years, much effort has been invested into developing multifunctional drug delivery systems to overcome the drawbacks of conventional carriers. Magnetic nanoparticles are not generally used as carriers but can be ... -
Prioritization based on risk assessment to study the bioconcentration and biotransformation of pharmaceuticals in glass eels (Anguilla anguilla) from the Adour estuary (Basque Country, France)
(Elsevier, 2022-10)The presence of contaminants of emerging concern in the aquatic environment directly impacts water-living organisms and can alter their living functions. These compounds are often metabolized and excreted, but they can ... -
Radiolabelling, monitoring and preclinical evaluation of urease-powered nanomotors as potential theranostic agent for bladder cancer
(2022-11-18)A pesar de los avances en la investigación contra el cáncer, este sigue siendo la principal causa de muerte en el mundo. En particular, el cáncer de vejiga es el noveno más común, del que se diagnostican globalmente medio ... -
Recent Advances in the Prins Reaction
(American Chemical Society, 2022-08)The Prins reaction is a very convenient synthetic platform for the preparation of oxygen-containing heterocyclic compounds, especially tetrahydropyrans and tetrahydrofurans. While this reaction has been extensively used ...