A5050843725- Lipid Membrane Structure and Behavior
- Spectroscopy and Quantum Chemical Studies
- Surfactants and Colloidal Systems
- Nanoplatforms for cancer theranostics
- Antimicrobial Peptides and Activities
- Immune cells in cancer
- Protein Structure and Dynamics
- Molecular Junctions and Nanostructures
- Fullerene Chemistry and Applications
- RNA Interference and Gene Delivery
- Organic Electronics and Photovoltaics
- Biochemical and Structural Characterization
- Drug Solubulity and Delivery Systems
- Bacteriophages and microbial interactions
- Advanced Polymer Synthesis and Characterization
- Nanoparticle-Based Drug Delivery
- Neuroscience and Neuropharmacology Research
- Biomedical Research and Pathophysiology
- Advanced Chemical Physics Studies
- Photochemistry and Electron Transfer Studies
- Cancer, Stress, Anesthesia, and Immune Response
- Lipid metabolism and biosynthesis
- Protein Degradation and Inhibitors
- Synthesis and Properties of Aromatic Compounds
- Advanced Physical and Chemical Molecular Interactions
Consejo Nacional de Investigaciones Científicas y Técnicas
2015-2024
University of Buenos Aires
2015-2024
Fundación Ciencias Exactas y Naturales
2017-2024
Instituto de Física de Buenos Aires
2018-2023
Institute of Astronomy and Space Physics
2020-2021
Instituto de Química y Fisicoquímica Biológicas
2019
Instituto de Biotecnología y Biología Molecular
2015-2016
Centro Científico Tecnológico - Tucumán
2013-2014
Universidade Estadual de Campinas (UNICAMP)
1997-2012
Universitat de Barcelona
2010
The electronic structure of nitrogen-containing diamondlike films prepared by sputtering was determined photoelectron spectroscopy. $\mathrm{N}1s$ core-level spectra are constituted two peaks at 400.5 and 398.2 eV associated with substitutional $\mathrm{N}{\mathrm{sp}}^{2}$ in aromatic rings N bonded to $\mathrm{C}{\mathrm{sp}}^{3},$ respectively. On increasing N, the top valence band suffers profound changes. new features identified a comparison experimental theoretically calculated density...
Abstract Objectives To investigate the molecular interaction between β-cyclodextrin (βCD) or hydroxypropyl-β-cyclodextrin (HPβCD) and riboflavin (RF), to test anticancer potential of these formulations. Methods The physicochemical characterization association RF CDs was performed by UV-vis absorption, fluorescence, differential scanning calorimetry NMR techniques. Molecular dynamics simulation used shed light on mechanism CDs. Additionally, in-vitro cell culture tests were evaluate...
In this work; we investigated the differential interaction of amphiphilic antimicrobial peptides with 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC) lipid structures by means extensive molecular dynamics simulations. By using a coarse-grained (CG) model within MARTINI force field; simulated peptide-lipid system from three different initial configurations: (a) in water presence pre-equilibrated bilayer; (b) inside hydrophobic core membrane; and (c) random configurations that allow...
Although many studies have explored the depletion of tumor-associated macrophages (TAM) as a therapeutic strategy for solid tumors, currently available compounds suffer from poor efficacy and dose-limiting side effects. Here, we developed novel TAM-depleting agent (“OximUNO”) that specifically targets CD206+ TAMs demonstrated in triple-negative breast cancer (TNBC) mouse model. OximUNO comprises star-shaped polyglutamate (St-PGA) decorated with CD206-targeting peptide mUNO carries...
We have examined the interaction of neutral and protonated species local anesthetic prilocaine (PLC) with phosphatidylcholine (PC) bilayers combining experimental (1H NMR) theoretical (molecular dynamics simulations) approaches. DOSY experiments allowed determination association constants (Ka = 9 L/mol) 21 PLC to egg PC liposomes. Saturation transfer difference (STD) showed a different trend depending on pH: At high pH hydrogen saturation was essentially uniform at 5.5 show an enhancement...
This paper presents a new model for polymersomes developed using poly(ethylene oxide)-poly(butadiene) diblock copolymer bilayer. The is based on coarse-grained approach the MARTINI force field. Since no parameters exist poly(butadiene), we have refined these quantum mechanical calculations and molecular dynamics simulations. has been validated extensive simulations in systems with several hundred polymer units reaching up to 6 μs. These show that coarse grain self-assemble into bilayers NPT...
We investigated the encapsulation of prilocaine (PLC), an aminoamide local anesthetic widely used in dentistry, into a small unilamellar liposome. extended recently developed coarse grained model to access problem relevant time and length scales. Molecular dynamics (MD) simulations for different protonation states PLC captured important features PLC−vesicle interactions. found that all neutral molecules (nPLC) rapidly diffuse hydrophobic region vesicle adopting asymmetric bimodal density...
Abstract Molecular dynamics simulations have been performed to investigate the interactions between nicotinamide (NA) and picolinamide (PA) with Langmuir monolayers of zwitterionic lipids: dimyristoylphosphatidylcholine (DMPC) dimyristoylphosphatidylethanolamine (DMPE). Our results for DMPC show that both NA PA molecules are essentially found at lipid/water interface present orientational disorder molecules. In case DMPE monolayers, pyridine nitrogen seems be located deeper inside monolayer...
Molecular dynamics simulations have been performed to investigate the interactions between chlorpromazine (CPZ), a neuroleptic drug used in treatment of psychiatric disorders, and dipalmitoylphosphatidylcholine (DPPC), zwitterionic phospholipid, Langmuir monolayers. The results from carried out at different monolayer surface densities were able capture important features CPZ−lipid interaction. We find that neutral (unprotonated) CPZ is preferentially located lipid tail region phospholipids,...
Abstract The SARS-CoV-2 pandemic recently entered an alarming new phase with the emergence of variants concern (VOC) and understanding their biology is paramount to predicting future ones. Current efforts mainly focus on mutations in spike glycoprotein (S), but changes other regions viral proteome are likely key. We analyzed more than 900,000 genomes a computational systems approach including haplotype network protein structural analyses reveal lineage-defining critical functional...
Abstract In this work, we report a 20‐ns constant pressure molecular dynamics simulation of prilocaine (PLC), an amine–amide local anesthetic, in hydrated liquid crystal bilayer 1‐palmitoyl‐2‐oleoyl‐ sn ‐glycero‐3‐phosphatidylcholine. The partition PLC induces the lateral expansion and concomitant contraction its thickness. molecules are preferentially found hydrophobic acyl chains region, with maximum probability at ∼12 Å from center (between C(4) C(5) methylene groups). A decrease chain...
In this work, we present results of coarse-grained simulations to study the encapsulation prilocaine (PLC), both neutral and protonated, on copolymer bilayers through molecular dynamics simulations. Using a previously validated membrane model, have simulated loaded at different drug concentrations low (protonated PLC) high (neutral pH levels. We characterized key structural parameters in order understand effects PLC bilayer structure mechanical properties. Neutral was encapsulated...