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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 ...
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 ...
Atomic and Specificity Details of Mucin 1 O-Glycosylation Process by Multiple Polypeptide GalNAc-Transferase Isoforms Unveiled by NMR and Molecular Modeling
(American Chemical Society, 2022-02-24)
[EN] The large family of polypeptide GalNAc-transferases (GalNAc-Ts) controls with precision how GalNAc O-glycans are added in the tandem repeat regions of mucins (e.g., MUC1). However, the structural features behind the ...
The SARS-CoV-2 Spike Glycoprotein Directly Binds Exogeneous Sialic Acids: A NMR View
(Wiley, 2022-04-25)
[EN] The interaction of the SARS CoV2 spike glycoprotein with two sialic acid-containing trisaccharides (alpha 2,3 and alpha 2,6 sialyl N-acetyllactosamine) has been demonstrated by NMR. The NMR-based distinction between ...
Kinetic Studies of Acetyl Group Migration between the Saccharide Units in an Oligomannoside Trisaccharide Model Compound and a Native Galactoglucomannan Polysaccharide
(Wiley, 2021-10-13)
Acyl group migration is a fundamental phenomenon in carbohydrate chemistry, recently shown to take place also between two non-adjacent hydroxyl groups, across the glycosidic bond, in a beta-(1 -> 4)-linked mannan trisaccharide ...
Selective C-13-Labels on Repeating Glycan Oligomers to Reveal Protein Binding Epitopes through NMR: Polylactosamine Binding to Galectins
(Wiley, 2021-08-16)
A combined chemo-enzymatic synthesis/NMR-based methodology is presented to identify, in unambiguous manner, the distinctive binding epitope within repeating sugar oligomers when binding to protein receptors. The concept ...
Dicopper(II)-EDTA Chelate as a Bicephalic Receptor Model for a Synthetic Adenine Nucleoside
(MDPI, 2021-05-02)
In the extensive field of metal ions, their interactions with nucleic acids, and their constituents, the main aim of this work is to develop a metal chelate suitable to recognize two molecules of an adenine nucleoside. For ...
Amorphous FeCoCrSiB Ribbons with Tailored Anisotropy for the Development of Magnetic Elements for High Frequency Applications
(MDPI, 2022)
The ferromagnetic resonance (FMR) in the frequency range of 0.5 to 12.5 GHz has been investigated as a function of external magnetic field for rapidly quenched Fe3Co67Cr3Si15B12 amorphous ribbons with different features ...
Innovative Microstructural Transformation upon CO2 Supercritical Conditions on Metal-Nucleobase Aerogel and Its Use as Effective Filler for HPLC Biomolecules Separation
(MDPI, 2022-02-17)
This work contributes to enlightening the opportunities of the anisotropic scheme of non-covalent interactions present in supramolecular materials. It provides a top-down approach based on their selective disruption that ...
Supramolecular metal-organic frameworks: joining porosity and magnetic properties into functional materials
(2021-04-15)
Se ha sintetizado y caracterizado una extensa familia de nuevos materiales metal-orgánicos multifuncionales que combinan porosidad y magnetismo. Estos materiales se caracterizan por estar basados en entidades metal-orgánicas ...