jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Claudia Sanhueza | Jeyson Hermosilla | Catherine Klein | Alejandra Chaparro | Iván Valdivia‐Gandur | Víctor Beltrán | Francisca Acevedo
Source: Pharmaceutics (article, 2023-07-12)
Field: Materials Science — Biomaterials

Osteoinductive Electrospun Scaffold Based on PCL-Col as a Regenerative Therapy for Peri-Implantitis Peri-implantitis is a serious condition affecting dental implants that can lead to implant failure and loss of osteointegration if is not diagnosed and treated promptly. Therefore, the development of new materials and approaches to treat this condition is of great interest. In this study, we aimed to develop an electrospun scaffold composed of polycaprolactone (PCL) microfibers loaded with cholecalciferol (Col), which has been shown to promote bone tissue regeneration. The physical and chemical properties of the scaffold were characterized, and its ability to support the attachment and proliferation of MG-63 osteoblast-like cells was evaluated. Our results showed that the electrospun PCL-Col scaffold had a highly porous structure and good mechanical properties. The resulting scaffolds had an average fiber diameter of 2-9 μm and high elongation at break (near six-fold under dry conditions) and elasticity (Young modulus between 0.9 and 9 MPa under dry conditions). Furthermore, the Col-loaded scaffold was found to decrease cell proliferation when the Col content in the scaffolds increased. However, cytotoxicity analysis proved that the PCL scaffold on its own releases more lactate dehydrogenase into the medium than the scaffold containing Col at lower concentrations (PCL-Col A, PCL-Col B, and PCL-Col C). Additionally, the Col-loaded scaffold was shown to effectively promote the expression of alkaline phosphatase and additionally increase the calcium fixation in MG-63 cells. Our findings suggest that the electrospun membrane loaded with Col can potentially treat peri-implantitis by promoting bone formation. However, further studies are needed to assess the efficacy and safety of this membrane in vivo. Scaffold ; Electrospinning ; Chemistry ; Polycaprolactone ; Alkaline phosphatase ; Biomedical engineering ; Osseointegration ; Regeneration (biology) ; Implant ; Cell biology ; Surgery ; Biochemistry Electrospun Nanofibers in Biomedical Applications ; Bone Tissue Engineering Materials ; Dental Implant Techniques and Outcomes
Authors: Sara Fontana | Laura Caramazza | Paolo Marracino | Irene Cuenca Ortolá | Micol Colella | Noemi Dolciotti | Alessandra Paffi | Fernando Gisbert Roca | Sergiy Ivashchenko | Jorge Más Estellés | Claudia Consales | M. Balucani | Francesca Apollonio | Micaela Liberti
Source: Frontiers in Bioengineering and Biotechnology (article, 2023-10-25)
Field: Materials Science — Biomaterials

Electric field bridging-effect in electrified microfibrils’ scaffolds <b>Introduction:</b> The use of biocompatible scaffolds combined with the implantation of neural stem cells, is increasingly being investigated to promote the regeneration of damaged neural tissue, for instance, after a Spinal Cord Injury (SCI). In particular, aligned Polylactic Acid (PLA) microfibrils' scaffolds are capable of supporting cells, promoting their survival and guiding their differentiation in neural lineage to repair the lesion. Despite its biocompatible nature, PLA is an electrically insulating material and thus it could be detrimental for increasingly common scaffolds' electric functionalization, aimed at accelerating the cellular processes. In this context, the European RISEUP project aims to combine high intense microseconds pulses and DC stimulation with neurogenesis, supported by a PLA microfibrils' scaffold. <b>Methods:</b> In this paper a numerical study on the effect of microfibrils' scaffolds on the E-field distribution, in planar interdigitated electrodes, is presented. Realistic microfibrils' 3D CAD models have been built to carry out a numerical dosimetry study, through Comsol Multiphysics software. <b>Results:</b> Under a voltage of 10 V, microfibrils redistribute the E-field values focalizing the field streamlines in the spaces between the fibers, allowing the field to pass and reach maximum values up to 100 kV/m and values comparable with the bare electrodes' device (without fibers). <b>Discussion:</b> Globally the median E-field inside the scaffolded electrodes is the 90% of the nominal field, allowing an adequate cells' exposure. Materials science ; Multiphysics ; Biomedical engineering ; Polylactic acid ; Biocompatible material ; Bridging (networking) ; Tissue engineering ; Electric field ; Context (archaeology) ; Nanotechnology ; Composite material ; Computer science ; Finite element method ; Engineering ; Physics ; Polymer Electrospun Nanofibers in Biomedical Applications ; Neuroscience and Neural Engineering ; Tissue Engineering and Regenerative Medicine
Authors: Elizabeth Wait | Justin Gourary | Chengwen Liu | Erik David Spoerke | Susan B. Rempe | Pengyu Ren
Source: The Journal of Physical Chemistry B (article, 2023-02-03)
Field: Materials Science — Materials Chemistry

Development of AMOEBA Polarizable Force Field for Rare-Earth La<sup>3+</sup> Interaction with Bioinspired Ligands Rare-earth metals (REMs) are crucial for many important industries, such as power generation and storage, in addition to cancer treatment and medical imaging. One promising new REM refinement approach involves mimicking the highly selective and efficient binding of REMs observed in relatively recently discovered proteins. However, realizing any such bioinspired approach requires an understanding of the biological recognition mechanisms. Here, we developed a new classical polarizable force field based on the AMOEBA framework for modeling a lanthanum ion (La<sup>3+</sup>) interacting with water, acetate, and acetamide, which have been found to coordinate the ion in proteins. The parameters were derived by comparing to high-level <i>ab initio</i> quantum mechanical (QM) calculations that include relativistic effects. The AMOEBA model, with advanced atomic multipoles and electronic polarization, is successful in capturing both the QM distance-dependent La<sup>3+</sup>-ligand interaction energies and experimental hydration free energy. A new scheme for pairwise polarization damping (POLPAIR) was developed to describe the polarization energy in La<sup>3+</sup> interactions with both charged and neutral ligands. Simulations of La<sup>3+</sup> in water showed water coordination numbers and ion-water distances consistent with previous experimental and theoretical findings. Water residence time analysis revealed both fast and slow kinetics in water exchange around the ion. This new model will allow investigation of fully solvated lanthanum ion-protein systems using GPU-accelerated dynamics simulations to gain insights on binding selectivity, which may be applied to the design of synthetic analogues. Polarizability ; Chemistry ; Lanthanum ; Chemical physics ; Ion ; Polarization (electrochemistry) ; Ab initio quantum chemistry methods ; Molecular dynamics ; Ab initio ; Force field (fiction) ; Binding energy ; Computational chemistry ; Atomic physics ; Physics ; Physical chemistry ; Molecule ; Inorganic chemistry ; Quantum mechanics Lanthanide and Transition Metal Complexes ; Hemoglobin structure and function ; Mass Spectrometry Techniques and Applications
Authors: Walaa Mohammad | K. David Wegner | Clothilde Comby‐Zerbino | Vanessa Trouillet | Marina París Ogáyar | Jean‐Luc Coll | Riccardo Marin | Daniel Jaque | Ute Resch‐Genger | Rodolphe Antoine | Xavier Le Guével
Source: Journal of Materials Chemistry C (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Enhanced brightness of ultra-small gold nanoparticles in the second biological window through thiol ligand shell control Near-infrared absorption and photoluminescence in the second biological window of ultra-small gold nanoparticles could be tuned by controlling the physicochemical properties of the ligand shell. Shell (structure) ; Thiol ; Ligand (biochemistry) ; Nanoparticle ; Photoluminescence ; Brightness ; Colloidal gold ; Window (computing) ; Materials science ; Nanotechnology ; Absorption (acoustics) ; Chemistry ; Photochemistry ; Optoelectronics ; Optics ; Computer science ; Physics ; Organic chemistry ; Composite material ; Receptor Nanocluster Synthesis and Applications ; Gold and Silver Nanoparticles Synthesis and Applications ; Advanced Nanomaterials in Catalysis
Authors: Samuele Colombi | Lorena Macor | Laia Ortiz‐Membrado | Soledad Pérez‐Amodio | E. Jiménez‐Piqué | Elisabeth Engel | Maria M. Pérez‐Madrigal | José García‐Torres | Carlos Alemán
Source: ACS Applied Bio Materials (article, 2023-08-23)
Field: Materials Science — Biomaterials

Enzymatic Degradation of Polylactic Acid Fibers Supported on a Hydrogel for Sustained Release of Lactate The incorporation of exogenous lactate into cardiac tissues is a regenerative strategy that is rapidly gaining attention. In this work, two polymeric platforms were designed to achieve a sustained release of lactate, combining immediate and prolonged release profiles. Both platforms contained electrospun poly(lactic acid) (PLA) fibers and an alginate (Alg) hydrogel. In the first platform, named L/K(<i>x</i>)/Alg-PLA, lactate and proteinase K (<i>x</i> mg of enzyme per 1 g of PLA) were directly loaded into the Alg hydrogel, into which PLA fibers were assembled. In the second platform, L/Alg-K(<i>x</i>)/PLA, fibers were produced by electrospinning a proteinase K:PLA solution and, subsequently, assembled within the lactate-loaded hydrogel. After characterizing the chemical, morphological, and mechanical properties of the systems, as well as their cytotoxicity, the release profiles of the two platforms were determined considering different amounts of proteinase K (<i>x</i> = 5.2, 26, and 52 mg of proteinase K per 1 g of PLA), which is known to exhibit a broad cleavage activity. The profiles obtained using L/Alg-K(<i>x</i>)/PLA platforms with <i>x</i> = 26 and 52 were the closest to the criteria that must be met for cardiac tissue regeneration. Finally, the amount of lactate directly loaded in the Alg hydrogel for immediate release and the amount of protein in the electrospinning solution were adapted to achieve a constant lactate release of around 6 mM per day over 1 or 2 weeks. In the optimized bioplatform, in which 6 mM lactate was loaded in the hydrogel, the amount of fibers was increased by a factor of ×3, the amount of enzyme was adjusted to 40 mg per 1 g of PLA, and a daily lactate release of 5.9 ± 2.7 mM over a period of 11 days was achieved. Accordingly, the engineered device fully satisfied the characteristics and requirements for heart tissue regeneration. Polylactic acid ; Lactic acid ; Electrospinning ; Lactate dehydrogenase ; Chemistry ; Nanofiber ; Enzyme ; Biocompatibility ; Nuclear chemistry ; Chemical engineering ; Biochemistry ; Materials science ; Polymer ; Nanotechnology ; Organic chemistry ; Bacteria ; Biology Electrospun Nanofibers in Biomedical Applications ; Tissue Engineering and Regenerative Medicine ; Bone Tissue Engineering Materials
Authors: Emmanuel Sursin | Amandine L. Flourat | Zachée Louis Evariste Akissi | Agathe Martinez | Nicolas Borie | Cédric Peyrot | Éric Courot | Jean‐Marc Nuzillard | Jean‐Hugues Renault | Laurence Voutquenne‐Nazabadioko | Florent Allais
Source: ACS Sustainable Chemistry & Engineering (article, 2023-07-21)
Field: Chemistry — Analytical Chemistry

Combining Laccase-Mediated Dimerization of Resveratrol and Centrifugal Partition Chromatography: Optimization of <i>E</i>-Labruscol Production and Identification of New Resveratrol Dimers Resveratrol dimers are of great interest for pharmaceutical and cosmetic applications. Nevertheless, the yield of their bioproduction is limited by both the competition between the possible radical–radical coupling pathways and complex isolation procedures. Alternative organic synthesis methods do not afford higher yields. Although enzymatic routes can provide dimers in one step from resveratrol, biocatalysis optimization is required to improve yields and orient radical–radical coupling selectivity toward a specific resveratrol dimer, E-labruscol herein. After a rapid study of the relative importance of the biocatalysis parameters, a design of experiments was implemented to produce E-labruscol in high yield by laccase-mediated dimerization of resveratrol. E-labruscol and δ-viniferin were identified and isolated by flash chromatography as major products in 21 and 52% yields, respectively. As an alternative to purification on silica gel, efficient separation of the aforementioned compounds was achieved by centrifugal partition chromatography (CPC). This technology provided δ-viniferin in 63.1% yield (90% purity) and labruscol isomers in 20.4% yield with a purity of 95% after a CPC polishing step, but it also revealed the presence of E-labruscol diastereomers, leachianol F and leachianol G, as major reaction products, as well as less abundant products: pallidol, Z-labruscol, ε-viniferin, and two new resveratrol dimers named iso-δ-viniferin and iso-ε-viniferin. Chemistry ; Resveratrol ; Biocatalysis ; Yield (engineering) ; Laccase ; Bioproduction ; Dimer ; Selectivity ; Chromatography ; Organic chemistry ; Catalysis ; Reaction mechanism ; Enzyme ; Biochemistry Chromatography in Natural Products ; Tea Polyphenols and Effects ; Bioactive natural compounds
Authors: Maëva Almeida | D. Dudzinski | Catherine Amiel | Jean‐Michel Guigner | Sylvain Prévost | Clémence Le Cœur | Fabrice Cousin
Source: Molecules (article, 2023-05-25)
Field: Chemistry — Organic Chemistry

Aqueous Binary Mixtures of Stearic Acid and Its Hydroxylated Counterpart 12-Hydroxystearic Acid: Cascade of Morphological Transitions at Room Temperature Here, we describe the behavior of mixtures of stearic acid (SA) and its hydroxylated counterpart 12-hydroxystearic acid (12-HSA) in aqueous mixtures at room temperature as a function of the 12-HSA/SA mole ratio R. The morphologies of the self-assembled aggregates are obtained through a multi-structural approach that combines confocal and cryo-TEM microscopies with small-angle neutron scattering (SANS) and wide-angle X-ray scattering (WAXS) measurements, coupled with rheology measurements. Fatty acids are solubilized by an excess of ethanolamine counterions, so that their heads are negatively charged. A clear trend towards partitioning between the two types of fatty acids is observed, presumably driven by the favorable formation of a H-bond network between hydroxyl OH function on the 12th carbon. For all R, the self-assembled structures are locally lamellar, with bilayers composed of crystallized and strongly interdigitated fatty acids. At high R, multilamellar tubes are formed. The doping via a low amount of SA molecules slightly modifies the dimensions of the tubes and decreases the bilayer rigidity. The solutions have a gel-like behavior. At intermediate R, tubes coexist in solution with helical ribbons. At low R, local partitioning also occurs, and the architecture of the self-assemblies associates the two morphologies of the pure fatty acids systems: they are faceted objects with planar domains enriched in SA molecules, capped with curved domains enriched in 12-HSA molecules. The rigidity of the bilayers is strongly increased, as well their storage modulus. The solutions remain, however, viscous fluids in this regime. Aqueous solution ; Small-angle X-ray scattering ; Stearic acid ; Chemistry ; Lamellar structure ; Bilayer ; Crystallography ; Molecule ; Counterion ; Neutron scattering ; Scattering ; Membrane ; Chemical engineering ; Organic chemistry ; Ion Surfactants and Colloidal Systems ; Supramolecular Self-Assembly in Materials ; Lipid Membrane Structure and Behavior
Authors: Abdulmalek Ahmed | Stephen Adjei | Salaheldin Elkatatny
Source: ACS Omega (article, 2023-01-14)
Field: Materials Science — Biomaterials

Analysis of the Impact of Vermiculite on Hematite-Based Cement Systems Heavyweight oil-well cement systems are designed for isolating intervals and supporting the casing at deeper depths where high temperatures and pressures are encountered. The cement slurry should have adequate rheology to ensure efficient placement. Additionally, the hardened cement sheath should be homogeneous with lower porosity and permeability, higher strength, and sufficient flexibility. The effect of vermiculite on hematite-based cement samples has been investigated. The methodology and testing were based on the American Petroleum Institute standards and other recognized recommendations. Fluid properties were characterized by their rheology, while petrophysical and mechanical properties were used to analyze the properties of hardened cement specimens. The vermiculite was used in concentrations of 0.25, 0.5, 1, and 2% by weight of cement (BWOC). The slurries were cured at 3000 psi and 292 °F in cubic and cylindrical molds for 24 h. The results indicate that using 1% BWOC of vermiculite yields the best cement properties. It minimizes the settling of hematite particles to a very low value compared to the base cement as shown by the method of density variation and confirmed by nuclear magnetic resonance. Compared to the base cement slurry, the slurry of 1% BWOC of vermiculite has desirable rheology in terms of plastic viscosity and gel strength. The incorporation of 1% BWOC improves the strength of the cement sheath by 50.7% for the compressive strength and 65% for the tensile strength. Adding 1% vermiculite reduces the permeability and porosity of the cement by 45.8 and 43.5% compared to the control cement. In addition, the 0.7% vermiculite cement is more flexible than the control cement in terms of the elastic properties represented by lower Young's modulus (a reduction of 33%) and higher Poisson's ratio (an increase of 2%). Hematite ; Vermiculite ; Cement ; Environmental science ; Mining engineering ; Geology ; Materials science ; Mineralogy ; Composite material Clay minerals and soil interactions ; Recycling and utilization of industrial and municipal waste in materials production ; Concrete and Cement Materials Research
Authors: Thibaut L. M. Martinon | Mandapati V. Ramakrishnam Raju | Valérie C. Pierre
Source: Inorganic Chemistry (article, 2023-06-20)
Field: Materials Science — Materials Chemistry

Kinetically Inert Macrocyclic Europium(III) Receptors for Phosphate The significant role that phosphate plays in environmental water pollution and biomedical conditions such as hyperphosphatemia highlights the need to develop robust receptors that can sequester the anion effectively and selectively from complex aqueous media. Toward that goal, four macrocyclic tris-bidentate 1,2-hydroxypyridonate (HOPO) europium(III) complexes containing either a cyclen, cyclam, TACN, or TACD ligand cap were synthesized and evaluated as phosphate receptors. The solubility of Eu<sup>III</sup>-TACD-HOPO in water was insufficient for luminescent studies. Whereas Eu<sup>III</sup>-cyclen-HOPO is eight coordinate with two inner-sphere water molecules, both Eu<sup>III</sup>-cyclam-HOPO and Eu<sup>III</sup>-TACN-HOPO are nine coordinate with three inner-sphere water molecules, suggesting that the two coordination states are very close in energy. As observed previously with linear analogues of tripodal HOPO complexes, there is no relationship between the number of inner-sphere water molecules and the affinity of the complex for phosphate. Whereas all three complexes do bind phosphate, Eu<sup>III</sup>-cyclen-HOPO has the highest affinity for phosphate with the anion displacing both of its inner-sphere water molecules. On the other hand, only one or two of the three inner-sphere water molecules of Eu<sup>III</sup>-TACN-HOPO and Eu<sup>III</sup>-cyclam-HOPO are displaced by phosphate, respectively. All three complexes are highly selective for phosphate over other anions, including arsenate. All three complexes are highly stable. Eu<sup>III</sup>-cyclen-HOPO and, to a lesser extent, Eu<sup>III</sup>-TACN-HOPO are more kinetically inert than the linear Eu<sup>III</sup>-Ser-HOPO. Eu<sup>III</sup>-cyclam-HOPO, on the other hand, is not. This study highlights the significant effect that minor changes in the ligand cap can have on both the ligand exchange rate and affinity for phosphate of tripodal 1,2-dihydroxypyridinonate complexes. Cyclen ; Chemistry ; Cyclam ; Europium ; Phosphate ; Molecule ; Inner sphere electron transfer ; Aqueous solution ; Lanthanide ; Coordination sphere ; Inorganic chemistry ; Stereochemistry ; Ion ; Organic chemistry ; Metal Lanthanide and Transition Metal Complexes ; Molecular Sensors and Ion Detection ; Magnetism in coordination complexes
Authors: João Felicidade | Fábio M. F. Santos | Jesús F. Arteaga | Patricia Remón | René Campos‐González | Ha‐Chi Nguyen | Francisco Nájera | Francisco Boscá | David Y. W. Ng | Pedro M. P. Góis | Uwe Pischel
Source: Chemistry - A European Journal (article, 2023-03-27)
Field: Materials Science — Materials Chemistry

Engineering the BASHY Dye Platform toward Architectures with Responsive Fluorescence A set of nine boronic-acid-derived salicylidenehydrazone (BASHY) complexes has been synthesized in good to very good chemical yields in a versatile three-component reaction. In an extension to previous reports on this dye platform, the focus was put on the electronic modification of the "vertical" positions of the salicylidenehydrazone backbone. This enabled the observation of fluorescence quenching by photoinduced electron transfer (PeT), which can be reverted by the addition of acid in organic solvent (OFF-ON fluorescence switching). The resulting emission is observed in the green-to-orange spectral region (maxima at 520-590 nm). In contrast, under physiological pH conditions in water, the PeT process is inherently decativated, thereby enabling the observation of fluorescence in the red-to-NIR region (maxima at 650-680 nm) with appreciable quantum yields and lifetimes. The latter characteristic supported the application of the dyes in fluorescence lifetime imaging (FLIM) of live A549 cells. Fluorescence ; Photochemistry ; Photoinduced electron transfer ; Quenching (fluorescence) ; Boronic acid ; Chemistry ; Orange (colour) ; Solvent ; Electron transfer ; Materials science ; Nanotechnology ; Optics ; Combinatorial chemistry ; Organic chemistry Luminescence and Fluorescent Materials ; Molecular Sensors and Ion Detection ; Click Chemistry and Applications