Artículos (Química Física)

URI permanente para esta colecciónhttps://hdl.handle.net/11441/10914

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MOF-derived PdMn and PdCo bimetallic systems as bifunctional electrocatalysts for overall water splitting
(Elsevier, 2025-11-22) Martínez, Jordán Santiago; Márquez Escudero, Inmaculada; Mazarío, Jaime; Lopes, Christian Wittee; Cerezo-Navarrete, Christian; Egea, Gonzalo; Calvente Pacheco, Juan José; Olloqui Sariego, José Luis; Oña-Burgos, Pascual; Química Física; Ministerio de Ciencia, Innovación y Universidades (MICIU). España; Agencia Estatal de Investigación. España; European Union (UE); Generalitat Valenciana; European Union (UE). H2020
Bimetallic Metalorganic Framework (MOF)-derived PdCo and PdMn nanoparticles have been shown to be excellent bifunctional electrocatalysts for overall electrocatalytic alkaline water splitting. Through an innovative strategy combining a soft chemical (Q) transformation followed by pyrolysis (T) of PdCo-MOF and PdMn-MOF precursors, well-defined and uniformly distributed nanoparticles supported on N-doped graphitic carbon were synthesized (PdCo-QT and PdMn-QT, respectively). The influence of the first row transition metal into the bimetallic nanoparticles on the electrocatalytic activity for both electrocatalytic hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) was assessed. Comprehensive characterization using TEM/STEM, PXRD, Raman, XAS and XPS revealed the ultimate structural and compositional features of the synthesized materials. Notably, the bimetallic PdCo-based catalyst demonstrated the best electrocatalytic performance, exhibiting the lowest Tafel slopes for both HER and OER processes, along with superior thermodynamic and kinetic metrics compared to the bimetallic PdMn and monometallic Pd nanoparticles. The exceptional catalytic activity of the PdCo-QT electrode competes with that of benchmark materials, attributed to a synergistic effect between Pd and the secondary metal (Co), likely forming Pd–O(OH)–Co active centers. Moreover, operando and after electrocatalysis characterizations of the electrodes validate the remarkable stability and efficiency of PdCo-QT, underscoring its potential for practical water-splitting applications.
Characterization of PLGA nanoparticles for stabilization and controlled release of antimicrobial peptides into marine bivalves
(Elsevier, 2026-02-01) Molina-Márquez, Ana; López-López, Manuel; Rengel, Rocío; López-Sanmartín, Monserrat; Domínguez, Elena; Pereira-Jaramillo, Rocío; López-Cornejo, María del Pilar; Lebrón Romero, José Antonio; León, Rosa; Química Física; Junta de Andalucía
Nanoparticles (NPs) have revolutionized the field of medicine and veterinary for both detection and treatment of infection diseases, however, their utilization to supply drugs or bioactive metabolites to marine invertebrates has been insufficiently investigated. Antimicrobial peptides (AMPs) have gained increasing attention as potential alternatives to overcome the shortcomings associated with conventional therapeutic strategies. Using an emulsion/evaporation approach, spherical poly(lactic-co-glycolic acid) (PLGA) NPs charged with D-Caerin (D-CAE) peptide have been prepared. The obtained NPs showed a bimodal size distribution, with mean diameters of 130 ± 4 and 421 ± 19 nm. Among the tested formulation, NPs with a peptide/polymer ratio of 0.02 exhibited the best physico-chemical properties, achieving encapsulation efficiencies of 70 %. Release studies demonstrated that 73.5 % of the peptide was liberated from loaded the NPs within 40 h. Furthermore, the D-CAE peptide retained its antimicrobial activity following encapsulation in PLGA NPs and exhibited bactericidal effects against two prevalent pathogens in aquaculture species. Finally, it has been shown that peptide-loaded NPs are effectively ingested by clam post-larvae, suggesting the potential of peptide-PLGA NPs as biocompatible nanocarriers for delivery of AMPs into bivalves and other invertebrates.
Decoupling electronic transport properties: A combined physical and chemical pressure approach for boosting thermoelectric performance in skutterudites
(Elsevier, 2025) Lobato, Álvaro; Rodríguez Remesal, Elena; Márquez Cruz, Antonio Marcial; Izquierdo Ruiz, Fernando; Otero de la Roza, Alberto; Blancas, Ernesto J.; Recio, J. Manuel; Plata Ramos, José Javier; Química Física; Ministerio de Ciencia, Innovación y Universidades (MICIU). España; Agencia Estatal de Investigación. España
Decoupling the interdependence between the Seebeck coefficient and electrical conductivity represents one of the primary challenges in optimizing thermoelectric materials. While pressure has been recognized as a powerful tool for modifying the properties of materials, the combination of physical and chemical pressure as a strategy to enhance thermoelectric performance has not been explored yet. Our investigation reveals that the impact of hydrostatic pressure on pristine CoSb3 induces an increase in the band gap and a direct-to-indirect band transition around 6 GPa, significantly enhancing the Seebeck coefficient (). Concomitantly, pressure decreases the electrical conductivity and increases the lattice thermal conductivity, reducing the thermoelectric figure of merit . A way to increase thermoelectric efficiency is to combine chemical pressure, via Ca-filling, with physical pressure in Ca-filled CoSb3. This new strategy results in a remarkable enhancement of the power factor, attributed to an increase in both and electrical conductivity. Indeed, the substantial boost in the power factor effectively compensates for the pressure-induced increase in lattice thermal conductivity, resulting in a net improvement.
Boosting perovskite solar cell stability: Dual protection with ultrathin plasma polymer passivation layers
(Elsevier, 2025) Nabil, Mahmoud; Contreras-Bernal, Lidia; Moreno Martínez, Gloria P.; Obrero Pérez, José; Castillo Seoane, Javier; Anta, Juan A.; Oskam, Gerko; Pistor, Paul; Borrás, Ana; Sánchez Valencia, Juan Ramón; Barranco, Angel; Química Física; Ministerio de Ciencia, Innovación y Universidades (MICIU). España; Agencia Estatal de Investigación. España
Metal halide perovskite solar cells (MHPSCs) hold great promise due to their high efficiency and low fabrication costs, but their long-term stability under environmental conditions remains the main challenge. However, their long-term operational stability under environmental stress remains a critical limitation for commercialization. In this work, we explore a dual passivation strategy using ultrathin adamantane-based plasma polymer (ADA) films, deposited via remote plasma-assisted vacuum deposition (RPAVD), to enhance the environmental stability of MHPSCs. The ADA layers are introduced simultaneously at both the electron transport layer (ETL)/perovskite and perovskite/hole transport layer (HTL) interfaces, offering a conformal, transparent, and thermally stable coating compatible with delicate perovskite films. This approach enables interfacial defect passivation and acts as a protective barrier against moisture and UV-induced degradation. Devices incorporating ADA layers exhibit significantly improved stability under harsh conditions, retaining 80 % of their initial efficiency after 4000 min over extended exposure to humidity and continuous illumination. These results demonstrate the potential of multifunctional plasma-polymer coatings for the scalable and robust fabrication of perovskite solar cells with enhanced durability.
Enhanced Luminous Transmission and Solar Modulation in Thermochromic VO2Aerogel-like Films via Remote Plasma Deposition
(American Chemical Society, 2025-09-22) Obrero, José Manuel; Moreno Martínez, Gloria P.; Rojas Ruiz, Teresa Cristina; Ferrer Fernández, Francisco Javier; Moscoso, Francisco G.; Contreras-Bernal, Lidia; Castillo Seoane, Javier; Núñez Gálvez, Fernando; Aparicio Rebollo, Francisco Javier; Borrás Martos, Ana Isabel; Sánchez Valencia, Juan Ramón; Barranco Quero, Ángel; Física Atómica, Molecular y Nuclear; Química Física; Física Aplicada I; Ministerio de Ciencia e Innovación (MICIN). España; European Union (UE); Junta de Andalucía; Consejo Superior de Investigaciones Científicas (CSIC)
Vanadium dioxide (VO2) is a thermochromic material that undergoes a phase transition from a monoclinic semiconducting state to a rutile metallic state at 68 °C, a temperature close to room temperature. This property makes VO2 particularly valuable in applications such as optical and electrical switches, data storage, neuromorphic computing, and remarkably dynamic smart windows for solar radiation control. VO2 typically needs to be synthesized for these applications as nanostructured thin films. Over the past few decades, significant efforts have been made to control the thermochromic properties of VO2 through crystal structure tuning, doping, and the development of VO2 nanocomposites. Additionally, introducing nano- and mesoporosity has been shown to enhance the optical properties of thermochromic VO2 films. This study presents a methodology for producing highly porous, aerogel-like V2O5 films, which can be thermally processed to form aerogel-like VO2 films. This process is based on sequential plasma polymerization and plasma etching to produce aerogel-like V2O5 films that are annealed to yield ultraporous nanocrystalline VO2 films. The sacrificial vanadium-containing plasma polymers are obtained by remote plasma-assisted vacuum deposition (RPAVD) using vanadyl porphyrin as a precursor and Ar as plasma gas. Additional reference compact films VO2 films are obtained by a direct RPAVD process using the same precursor and oxygen plasmas in combination with thermal annealing. The aerogel-like VO2 films show exceptional thermochromic performance with luminous transmittances higher than 54%, solar modulation up to 18.8%, and IR modulation up to 35.5%. The presented plasma methodology is versatile, allowing both the synthesis of VO2 plasmonic structures to enhance the thermochromic response and the encapsulation of films to improve their stability in air dramatically. Additionally, this solvent-free synthetic method is fully compatible with doping procedures, scalable, and holds great potential for designing and optimizing smart window coatings.
miR-21/Gemini surfactant-capped gold nanoparticles as potential therapeutic complexes: Synthesis, characterization and in vivo nanotoxicity probes
(Elsevier, 2020-09-01) Giráldez Pérez, Rosa María; Grueso Molina, Elia María; Lhamyani, Said; Pérez Tejeda, María del Pilar; Gentile, Adriana-Mariel; Kuliszewska, Edyta; Román-Pérez, J.; El Bekay, Rajaa; Química Física; Universidad de Sevilla; Junta de Andalucía; Instituto de Salud Carlos III
MicroRNAs (miRNAs) provide a unique mechanism of gene regulation and play a key role in different pathologies ranging from metabolic diseases to cancer. Thus, they are attractive candidates as therapeutic targets in the clinic. However, delivering miRNAs to specific tissues remains challenging, due to their inherent instability and their low diffusion into tissues, as well as a lack of effective means of delivering them to the cytosols of the specific cells. To overcome these challenges, we constructed a delivery vehicle based on novel gold nanosystems having gemini surfactants which offer a high capacity to induce the miRNAs compression, high stability and cell-entry capability. The synthesis of gold nanoparticles with a positive surface charge, Au@16-Ph-16/miR-21 and Au@16–3-16/miR-21, was carried out in a three-step process. In this method, the hydrogen tetrachloroaurate, sodium tetrahydroborate and 16-Ph-16 or 16–3-16 compounds were used as gold precursor, reducing agent and stabilizers, respectively. The nanoparticles obtained were then covered with miR-21 polymer and were characterized by UV–visible spectroscopy, transmission electron microscopy, atomic force microscopy, dynamic light scattering and zeta potential to measure size and charge distribution. Finally, toxicity was assessed in vivo in mice. Moreover, coherent anti-Stokes Raman spectroscopy and histochemistry analyses showed that Au@16-Ph-16/miR-21 and Au@16–3-16/miR-21 exhibited no toxicity, antimicrobial and biocompatible activities. These nanosystems can be a valuable alternative in therapies associated with diseases where miRNAs play a regulatory role that may be decisive in the improvement or cure of patients. All these characteristics could make of these nanosystems the best potential therapeutic molecules.
Low-Temperature Remote Plasma Synthesis of Highly Porous TiO2 as Electron Transport Layers in Perovskite Solar Cells
(Wiley, 2025-10-21) Obrero Pérez, José M.; Núñez Gálvez, Fernando; Contreras Bernal, Lidia; Castillo Seoane, Javier; Moreno, Gloria P.; Czermak, Triana; Aparicio Rebollo, Francisco Javier; Rojas, Teresa C.; Ferrer Fernández, Francisco Javier; Borras, Ana; Barranco, Ángel; Sánchez Valencia, Juan Ramón; Química Física; Física Atómica, Molecular y Nuclear; Ministerio de Ciencia e Innovación (MICIN). España; Agencia Estatal de Investigación. España; European Union (UE)
Halide perovskite solar cells (PSCs) oﬀer high eﬃciency at low productioncosts, making them a promising solution for future photovoltaic technologies.Optimizing charge transport layers is crucial, with porous TiO2 widely used aselectron transport layers (ETLs) due to their suitable energy band alignment,transparency, and abundance. However, their performance dependsstrongly on crystallinity, requiring high-temperature processing (>450 °C),which increases costs and limits their applicability on ﬂexible substrates.Low-temperature wet-chemical methods face scalability issues due tomaterial waste and hazardous solvents. Therefore, plasma-based technologiesprovide a scalable, eco-friendly alternative for fabricating oxide-based ETLs.This study presents a plasma-based synthesis of TiO 2 layers using remoteplasma-assisted vacuum deposition (RPAVD) and soft plasma etching (SPE)at temperatures below 200 °C, enabling precise control over microstructureand porosity. The resulting nanocolumnar and aerogel-like TiO2ﬁlms are antireﬂective and enhance optical and electronic properties, leadingto improved PSC eﬃciency (champion PCE = 14.6%) comparable to high-temperature processed devices. The devices are based on a 3D organometalperovskite with mixed cations (MA, FA, Cs, Rb) and halides (I, Br), witha nominal composition of (Rb 0.03 Cs0.03 FA0.69 MA0.25 )(PbI 3 )0.83 (PbBr 3 )0.17 . Ourresults highlight the potential of RPAVD+SPE for producing low-temperatureETLs, oﬀering a feasible, industrially scalable solution for ﬂexible,high-performance photovoltaics.
Water-resistant hybrid perovskite solar cell - drop triboelectric energy harvester
(Elsevier, 2026) Núñez Gálvez, Fernando; García Casas, Xabier; Contreras-Bernal, Lidia; Descalzo Ruiz, Alejandro; Obrero-Pérez, José Manuel; Castillo Seoane, Javier; Ginés Arteaga, Antonio José; Leger, Gildas; Sánchez López, Juan Carlos; Espinós, Juan P.; Barranco, Ángel; Borrás, Ana; Sánchez Valencia, Juan Ramón; López Santos, Carmen; Física Aplicada I; Química Física; Física de la Materia Condensada; Electrónica y Electromagnetismo; Ministerio de Ciencia, Innovación y Universidades (MICIU). España; Agencia Estatal de Investigación. España
Hybrid energy-harvesting systems that combine perovskite solar cells (PSCs) with drop-driven triboelectric nanogenerators (D-TENGs) offer a compelling solution for continuous power generation under diverse weather conditions. Yet, the inherent vulnerability of halide perovskites to moisture and environmental stressors remains a critical barrier to their widespread deployment. To overcome this bottleneck, we introduce plasma-deposited fluorinated polymers (CFₓ) films as multifunctional encapsulation layers that simultaneously provide water resistance, triboelectric functionality, and optical transparency (>90 %). Plasma deposition enables conformal, room temperature, and solvent-free coating of complex surfaces, ensuring uniform protection without compromising photovoltaic performance. After encapsulation of PSCs with CFx films, power conversion efficiency remained virtually unchanged, and champion cells preserved a PCE of 17.9 %. More importantly, the devices exhibited high environmental stability, retaining over 50 % of their initial PCE for 10 days under high humidity and temperature. Furthermore, CFx layers enabled Spiro-OMeTAD compatibility with commercial UV-curable resins, leading to a thin-film hybrid PSC/D-TENG device capable of simultaneous solar and rain energy harvesting. This device maintained 80 % of its initial performance after 300 h of continuous illumination under humid conditions and demonstrated stability under continuous dripping and illumination for more than 5 h. We demonstrated that optimizing the chemical composition of CFx layers significantly enhances their triboelectric performance. In standalone operation, the optimized CFₓ-based D-TENG, enriched with 36.4 % of (CF2 + CF3) functional species, delivered open-circuit voltage peaks up to 110 V and a maximum power density of ∼4 mW/cm2 under rainwater droplets, while retaining over 85 % of its initial output after more than 17,000 droplet impacts. As a proof of concept, using the same CFx layer for both encapsulation and triboelectric functionality, the hybrid PSC/D-TENG device achieved short-circuit current densities of 11.6 mA/cm2 under 0.5 sun illumination and peak voltages of 12 V per raindrop, enabling simultaneous solar and rain energy harvesting. A self-charging prototype powered LED arrays via a custom boost converter, demonstrating practical multisource energy harvesting for low-power electronics.
Quantum-Mechanical Study on the Aquaions and Hydrolyzed Species of Po(IV), Te(IV), and Bi(III) in Water
(ACS, 2012-11) Ayala Espinar, Regla; Martínez Fernández, José Manuel; Rodríguez Pappalardo, Rafael; Sánchez Marcos, Enrique; Química Inorgánica; Química Física
A systematic study of [M(H2O)n(OH)m]q+ complexes of Te(IV) and Bi(III) in solution has been undertaken by means of quantum mechanical calculations. The results have been compared with previous information obtained for the same type of Po(IV) complexes ( J. Phys. Chem. B 2009, 113, 487) to get insight into the similarities and differences among them from a theoretical view. The evolution of the coordination number (n + m) with the degree of hydrolysis (m) for the stable species shows a systematic decrease regardless the ion. A general behavior on the M–O distances when passing from the gas phase to solution, represented by the polarizable continuum model (PCM), is also observed: RM–O values corresponding to water molecules decrease, while those of the hydroxyl groups slightly increase. The hydration numbers of aquaions are between 8 and 9 for the three cations, whereas hydrolyzed species behave differently for Te(IV) and Po(IV) than for Bi(III), which shows a stronger trend to dehydrate with the hydrolysis. On the basis of the semicontinuum solvation model, the hydration Gibbs energies are −800 (exptl −834 kcal/mol), −1580 and −1490 kcal/mol for Bi(III), Te(IV), and Po(IV), respectively. Wave function analysis of M–O and O–H bonds along the complexes has been carried out by means of quantum theory of atoms in molecule (QTAIM). Values of electron density and its Laplacian at bond critical points show different behaviors among the cations in aquaions. An interesting conclusion of the QTAIM analysis is that the prospection of the water O–H bond is more sensitive than the M–O bond to the ion interaction. A global comparison of cation properties in solution supplies a picture where the Po(IV) behavior is between those of Te(IV) and Bi(III), but closer to the first one.
Theoretical study of hydrogen activation and reduction of an oxidized maghemite surface, γ-Fe₂O₃, (001) by monovacancy formation: An analysis using density functional theory (DFT)
(Elsevier, 2025-11-19) Bentarcurt, Yenner; Calatayud, Mónica; Fernández Sanz, Javier; Klapp, Jaime; Ruette, Fernando; Química Física
The theoretical investigation of the H2 interaction with the stable (001) oxidized maghemite surface revealed the feasibility of physisorption on different O-top and Fe-O bridge sites. Water and O vacancy formations at O-center sites occurred in a single step with energy barriers ranging from 1.65 to 2.20 eV. Two reaction steps were identified for the formation of O vacancies (Ov) on heterolytic two-center sites. In the first step, the H2 dissociation occurs through an intermediate with Osingle bondH and Fe-H bonds on the surface, the energy barriers being the range of 0.45–0.87 eV. In the second step, Fe-bonded hydrogen migrates to the nearby O atom, with energy barriers of 0.25–0.65 eV. The formation of an Ov results in a reduction of the surface accompanied by an increase in the d-electron states close to the Fermi level, as indicated by the rise of Fe electronic density. A second H2 molecule heterolytically dissociated on the reduced surface exhibited similar dissociation energies but higher stability than that on the oxidized surface. The PDOS of the 1s orbitals of H atoms adsorbed on the reduced surface showed that those bonded to Fe atoms were close to the Fermi level, indicating high reactivity toward hydrogenation.
Conductance modulation in graphene/antiferromagnet van der Waals heterostructures induced by magnetic order
(Royal Society of Chemistry, 2025-08-20) García Martín, Adrián; Sánchez de Armas, María Rocío; Gullace, Sara; Calle, Esther; Martín Pérez, Lucía; Montenegro-Pohlhammer, Nicolás; Jiménez Calzado, Carmen; Burzurí, Enrique; Química Física; Ministerio de Ciencia e Innovación (MICIN). España; Ministerio de Ciencia, Innovación y Universidades (MICIU). España
Two-dimensional (2D) van der Waals (vdW) antiferromagnets (AFMs) have emerged as promising candidates for spintronic applications due to their fast spin dynamics and robustness against external magnetic perturbations. However, their intrinsically low electrical conductivity challenges their integration into electronic devices. A possible path to overcome this limitation is to form vdW heterostructures with highly conductive materials such as graphene, which can sensitively respond to interfacial magnetic interactions. Such an interplay is, however, far from being understood. In this work, we investigate vdW heterostructures composed of single-layer graphene and the antiferromagnet FePS3 (FEPS). Electron transport measurements in a field-effect transistor geometry reveal a sharp change in graphene resistance precisely at the Néel temperature of FEPS. Temperature-dependent Raman spectroscopy and gate-dependent transport suggest a distinct interfacial charge transfer driven by the antiferromagnetic ordering. Density functional theory (DFT) calculations support this mechanism, showing a significant modulation of charge transfer across the interface linked to the magnetic phase. These findings unveil a strong interplay between magnetism and electron transport in 2D vdW heterostructures and pave the way toward integrating antiferromagnetic vdW materials into future electronic and spintronic technologies.
New insights about the effect of cosolvent on the plasmon of gold nanoparticles of different sizes
(Elsevier, 2026-02-05) Frías Cisneros, Mariana; Grueso Molina, Elia María; Giráldez Pérez, Rosa María; Prado Gotor, Rafael; Química Física; Junta de Andalucía; Universidad de Sevilla
A comprehensive study has been carried out on the effect caused on the localized surface plasmon resonance of gold nanoparticles (AuNPs) of different sizes by cosolvents formed by tetrahedral alcohols. Specifically, methanol, ethanol, 2-propanol and tert-butanol at different molar fractions and AuNPs of 5, 15 and 30 nm synthesized following a variant of the Turkevich chemical reduction method and characterized by electron microscopy and spectrophotometry techniques have been used. By applying Mie theory, theoretical absorption spectra have been obtained showing almost a null effect on the plasmon position after the addition of the cosolvent due to changes in the dielectric constant of the medium, exposing the importance of the structure of the medium, since, by increasing the hydrophobicity of the alcohol, a greater aggregation effect on the AuNPs has been found, which is also highlighted by increasing their size. The importance of future research is highlighted to understand the aggregation mechanism found, which could be the result of alcohol-alcohol, alcohol-stabilizer, or alcohol-metal surface interactions.
Electric field-induced functional changes in electrode-immobilized mutant species of human cytochrome c
(Elsevier, 2022-10-01) Olloqui Sariego, José Luis; Pérez Mejías, Gonzalo; Márquez Escudero, Inmaculada; Guerra Castellano, Alejandra; Calvente Pacheco, Juan José; Rosa Acosta, Miguel Ángel de la; Andreu Fondacabe, Rafael Jesús; Díaz Moreno, Irene; Química Física; Bioquímica Vegetal y Biología Molecular; Ministerio de Ciencia e Innovación (MICIN). España; Junta de Andalucía; Universidad de Sevilla
Post-translational modifications and naturally occurring mutations of cytochrome c have been recognized as a regulatory mechanism to control its biology. In this work, we investigate the effect of such in vivo chemical modifications of human cytochrome c on its redox properties in the adsorbed state onto an electrode. In particular, tyrosines 48 and 97 have been replaced by the non-canonical amino acid p-carboxymethyl-L-phenylalanine (pCMF), thus mimicking tyrosine phosphorylation. Additionally, tyrosine 48 has been replaced by a histidine producing the natural Y48H pathogenic mutant. Thermodynamics and kinetics of the interfacial electron transfer of wild-type cytochrome c and herein produced variants, adsorbed electrostatically under different local interfacial electric fields, were determined by means of variable temperature cyclic film voltammetry. It is shown that non-native cytochrome c variants immobilized under a low interfacial electric field display redox thermodynamics and kinetics similar to those of wild-type cytochrome c. However, upon increasing the strength of the electric field, the redox thermodynamics and kinetics of the modified proteins markedly differ from those of the wild-type species. The mutations promote stabilization of the oxidized form and a significant increase in the activation enthalpy values that can be ascribed to a subtle distortion of the heme cofactor and/or difference of the amino acid rearrangements rather than to a coarse protein structural change. Overall, these results point to a combined effect of the single point mutations at positions 48 and 97 and the strength of electrostatic binding on the regulatory mechanism of mitochondrial membrane activity, when acting as a redox shuttle protein.
Unveiling the Interactions of Doxorubicin with the Lipid Components of Liposomes for Its Delivery
(American Chemical Society (ACS) publications, 2025-05-06) Álvarez Malmagro, Julia; Ruano, L.; Cuartero-González, M.; Nogueira, J. J.; Prieto Dapena, Francisco; Química Física; Ministerio de Ciencia e Innovación (MICIN). España; Universidad de Sevilla
The characterization of drug/lipid interactions is key to developing novel and more efficient drug delivery systems. In this work, we combine electrochemical measurements, attenuated total reflection (ATR) spectroscopy, and molecular dynamics simulations to unveil the interacting mechanisms of doxorubicin (DOX) with lipid monolayers and bilayers containing a cytidine derivative nucleolipid, which serve as a model system of previously developed liposomes for DOX delivery. The nucleolipid was included in the liposome formulation to take advantage of its molecular recognition capabilities and its capacity to anchor gold nanoparticles. The compression isotherms of the Langmuir monolayers and interfacial capacitance measurements on a gold electrode modified with hybrid bilayers in the presence of DOX demonstrate the interaction of the drug with the nucleolipid polar heads. This is confirmed by computational simulations of a solvated DOX/bilayer complex, which show that the adsorption process is driven by stacking and electrostatic interactions involving the aromatic and nonaromatic moieties of DOX, respectively. Moreover, both ATR spectra of supported bilayers on silicon and simulations show that the presence of DOX does not significantly affect the tilt angles of the lipids. The system studied in this work is a promising therapeutic option for cancer treatment. The combined methodology applied to this study can serve as a reference for other studies of drug−carrier interactions.
Thermoelectric performance boost by chemical order in epitaxial L21 (100) and (110) oriented undoped Fe2VAl thin films: an experimental and theoretical study
(Royal Society of Chemistry, 2025-07-03) Domínguez-Vázquez, José María; Caballero-Calero, Olga; Lohani, ketan; Plata Ramos, José Javier; Márquez Cruz, Antonio Marcial; Martín-González, Marisol; Química Física; European Union (UE); Ministerio de Ciencia, Innovación y Universidades (MICIU). España; Ministerio de Ciencia e Innovación (MICIN). España; European Commission (EC)
This study demonstrates the direct correlation between the presence of the L21 ordered phase and the significant enhancement in the thermoelectric performance of Fe2VAl thin films deposited on MgO and Al2O3 substrates at temperatures varying between room temperature and 950 °C. We employ both experimental techniques and computational modeling to analyze the influence of crystallographic orientation and deposition temperature on the thermoelectric properties, including the Seebeck coefficient, electrical conductivity, and thermal conductivity. Our findings indicate that the presence of the L21 phase significantly enhances the power factor (PF) and figure of merit (zT), surpassing previously reported values for both bulk and thin film forms of Fe2VAl, achieving a PF of 480 mW m−1 K−2 and a zT of 0.025
Drug Nanocarriers for Pharmaceutical Applications
(Multidisciplinary Digital Publishing Institute (MDPI), 2025-07-25) Grueso Molina, Elia María; Giráldez-Pérez, R. M.; Prado Gotor, Rafael; Química Física
Daunomycin Nanocarriers with High Therapeutic Payload for the Treatment of Childhood Leukemia
(Multidisciplinary Digital Publishing Institute (MDPI), 2025-09-22) Giráldez-Perez, R. M.; Grueso Molina, Elia María; Montero-Hidalgo, A. J.; Muriana-Fernández, C.; Kuliszewska, Edyta; Luque, R. M.; Prado Gotor, Rafael; Química Física; Junta de Andalucía; Universidad de Sevilla; Ministerio de Ciencia, Innovación y Universidades (MICIU). España
Background/Objectives: Malignant neoplasms in children include leukemias. The main types are B-cell acute lymphoblastic leukemia (B-ALL) and acute myeloid leukemia (AML). Treatments are expensive, which is a particular problem in low-income countries. The main objective of this work was to develop specific nanosystems with small amounts of drug, allowing for affordable treatments. To this end, we designed ternary gold nanosystems (Au@16-Ph-16/DNA–Dauno) composed of daunomycin, a DNA biopolymer as a stabilizer, and the cationic surfactant gemini (TG) as a compacting agent for the DNA–daunomycin complex. Methods: Fluorescence, UV–visible, and CD spectroscopy, DLS and zeta potential, cell viability assays, TEM, AFM, and confocal microscopy were used to characterize and optimize nanocomposites. Results: The nanoparticles (Au@TG) obtained were small, stable, and highly charged in solution, allowing for optimal absorption and efficacy, capable of inducing the aggregation of the ternary nanosystem upon entering the cell, further enhancing its anticancer effect. Using nanoparticles, treatments can be redirected to the site of action, increasing the solubility and stability of the drug, minimizing the side effects of traditional treatments, and helping to overcome resistance to chemotherapy Conclusions: A significant decrease in the growth of pediatric B-ALL-derived cell lines (SEM and SUP-B15), constituting a potential and more affordable therapy for this type of pathology.
Theoretical study on the interactions between ibrutinib and gold nanoparticles for being used as drug delivery in the chronic lymphocytic leukemia
(Elsevier, 2020) Sánchez Coronilla, Antonio; Martín Fernández, Elisa Isabel; Fernández de Córdova, Francisco José; Prado Gotor, Rafael; Hidalgo Toledo, José; Química Física; Ingeniería Química; Junta de Andalucía; Universidad de Sevilla; FQM106: Carbolinas
A theoretical study of the interaction of ibrutinib with both cysteine/methyl-cysteine and gold surface is presented. The interest of ibrutinib is that binds through its acrylamide group with the S atom from Cys481 residue of Bruton-tyrosine-kinase (BTK) protein and inhibits the maturation of B-lymphocytes. In a first part, the interaction of ibrutinib through its acrylamide group with cysteine/methyl-cysteine is studied in the range of 298 to 315 K to analyse the effect of increasing the temperature in the binding of the drug with the amine-acid. The interaction is favoured at physiologic temperature but its stability decreases at higher temperatures. Thus, in patients with fever the drug may present a lower effectivity and certain amount of free drug in the blood may appear increasing the risk of toxicity for them. In the second part, the interaction of ibrutinib with a gold surface was studied to explore the possibility of using gold nanoparticles as ibrutinib deliverer. The most stable interaction corresponds to the structure with the nitrogen atoms from pyrimidine moiety and from NH2 directly focused over gold atoms keeping acrylamide group of ibrutinib free for joining to BTK. Therefore, according to the theoretical results gold nanoparticles may be used as ibrutinib deliverer.
Factors that control the gold nanoparticles' aggregation induced by adenine molecules: New insights through a combined experimental and theoretical study
(Elsevier, 2020) Carnerero Panduro, José María; Sánchez Coronilla, Antonio; Jiménez Ruiz, Aila; Prado Gotor, Rafael; Química Física; Ministerio de Economía y Competitividad (MINECO). España; Junta de Andalucía; Universidad de Sevilla
The adsorption of adenine molecules and its derivatives on citrate capped gold nanoparticles (AuNPs) is quantified by a colorimetric method. The strength of the interaction is reflected in the aggregation grade of the colloids, that is detected though the changes in the absorption spectra of the samples, which allow for the determination of apparent binding constants. The positive charge of adenine molecules facilitates the approach to the colloid surface, a fact that is reflected in the measured binding free energies being more negative than those of neutral molecules. In the case of nucleosides and nucleotides, the aggregated structures are smaller or simply do not appear. Theoretical calculations based on density functional theory (DFT) were performed in order to compare the interaction of adenine, adenosine and AMP with gold nanoparticles. Our results indicate the relevance of the N atom of the amino group of adenine, adenosine and AMP in the stabilization with the nanoparticle surface. Thus, in this stabilization the amino group adopts a pyramidal disposition typical of a sp3 hybridization, being found the gold-adenine interaction more stable than that of adenosine and AMP.
Plasmacytoid and cd141+ myeloid dendritic cells cooperation with cd8+ t cells in lymph nodes is associated with hiv control
(Wiley, 2025-09-12) Vitallé, Joana; Bachiller, Sara; Domínguez-Molina, Beatriz; Moysi, Eirini; Ferrando Martínez, Sara; Camacho Sojo, María Inés; Ostos Marcos, Francisco José; Rafii-El-Idrissi Benhnia, Mohammed; López Cortés, Luis Fernando; Ruiz Mateos Carmona, Ezequiel; Medicina; Bioquímica Médica y Biología Molecular e Inmunología; Química Física; FQM206: Grupo de Cinética del Profesor Rodríguez Velasco
Dendritic cells (DC) are known to modulate antiviral immune responses; however, the knowledge about the role of different DC subsets in antiviral T cell priming in human tissues remains uncompleted. In the context of HIV infection, we determined the phenotype and location of plasmacytoid and CD141+ myeloid DCs (pDCs and mDCs) in lymph nodes of people living with HIV (PLWH). We found an interaction between pDCs and CD141+ mDCs with CD8+ T cells, being associated with participants’ viral levels in blood and tissue. Moreover, we demonstrated a higher and more polyfunctional superantigen- and HIV-specific CD8+ T cell response after the coculture with Toll-like receptor (TLR)-primed pDCs and CD141+ mDCs. Last, we showed the potential of programmed cell death-1 (PD-1) blocking using pembrolizumab to further increase antigen-specific CD8+ T cell response along with TLR agonists. Therefore, these results showed a cooperation between pDCs, CD141+ mDCs and CD8+ T cells in lymph nodes of PLWH, which is associated with higher HIV control, highlighting the importance of DC subsets crosstalk to achieve a more potent anti-HIV response and support the use of DC-based immunotherapies for HIV control.

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