jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Chirag Miglani | Jahanvi Ralhan | Maqsuma Banoo | Debasish Nath | Soma Sil | Santanu Kumar Pal | Ujjal K. Gautam | Asish Pal
Source: ACS Polymers Au (article, 2024-04-05)
Field: Chemistry — Organic Chemistry

Stimuli-Responsive Control over Self-Assembled Nanostructures in Sequence-Specific Functional Block Copolymers The precise sequence of a protein's primary structure is essential in determining its folding pathways. To emulate the complexity of these biomolecules, functional block copolymers consisting of segmented triblocks with distinct functionalities positioned in a sequence-specific manner are designed to control the polymer chain compaction. Triblock polymers <b>P-</b> <i><b>b</b></i> <b>-C-</b> <i><b>b</b></i> <b>-F</b> and <b>P-</b> <i><b>b</b></i> <b>-F-</b> <i><b>b</b></i> <b>-C</b> and random diblock copolymer <b>P-</b> <i><b>b</b></i> <b>-C-</b> <i><b>r</b></i> <b>-F</b> consist of a hydrophilic poly(ethylene oxide) (PEO) block and a hydrophobic block with coumarin (<b>C</b>) and ferrocene (<b>F</b>) moieties that are grafted in a sequence-specific or random manner onto the hydrophilic block. External stimuli such as UV<sub>B</sub> light, redox, and chemical cues influence the functional hydrophobic block to alter the packing parameters that are monitored with spectroscopic and scattering techniques. Interestingly, the positioning of the stimuli-responsive moiety within the hydrophobic block of <b>P-</b> <i><b>b</b></i> <b>-C-</b> <i><b>b</b></i> <b>-F</b>, <b>P-</b> <i><b>b</b></i> <b>-F-</b> <i><b>b</b></i> <b>-C</b>, and <b>P-</b> <i><b>b</b></i> <b>-C-</b> <i><b>r</b></i> <b>-F</b> affects the extent of the hydrophobic-hydrophilic balance in block copolymers that renders orthogonal control in stimuli-responsive transformation of self-assembled vesicles to micelles. Copolymer ; Sequence (biology) ; Self-assembly ; Nanostructure ; Block (permutation group theory) ; Nanotechnology ; Materials science ; Chemistry ; Polymer ; Mathematics ; Biochemistry ; Combinatorics Advanced Polymer Synthesis and Characterization ; Supramolecular Self-Assembly in Materials ; Polymer composites and self-healing
Authors: Jeanne M. Favret | Sergei V. Dzyuba
Source: Molecules (review, 2024-12-31)
Field: Materials Science — Materials Chemistry

Synthetic Approaches Toward Phosphorus-Containing BODIPY and Squaraine Dyes: Enhancing Versatility of Small-Molecule Fluorophores Phosphorus-containing fluorophores provide a versatile framework for tailoring photophysical properties, enabling the design of advanced fluorogenic materials for various applications. Boron dipyrromethene (BODIPY) and squaraine dyes are of interest due to their multifaceted modularity and synthetic accessibility. Incorporating phosphorus-based functional groups into BODIPY or squaraine scaffolds has been achieved through a plethora of synthetic methods, including post-dye assembly functionalization. These modifications often influence key spectroscopic properties and molecular functionality by expanding their utility in bioimaging, sensing, photosensitization, and theranostic applications. By leveraging the tunable nature of phosphorus-containing moieties, these dyes hold immense promise for addressing current challenges in spectroscopy, imaging, and material designs while unlocking new opportunities for advanced functional systems in chemistry, biology, and medicine. BODIPY ; Modularity (biology) ; Nanotechnology ; Chemistry ; Combinatorial chemistry ; Surface modification ; Materials science ; Fluorescence Luminescence and Fluorescent Materials ; Molecular Sensors and Ion Detection ; Nanoplatforms for cancer theranostics
Authors: Fatema Alali | Khadeeja Bader Alhindi
Source: Plasmonics (article, 2024-02-28)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Optimum Dimensions for Au Nanoframe Tuning in the Near-Infrared Second Window Range for Biomedical Applications: A Numerical Study Abstract Au nanoparticles are favored in biomedical applications owing to their low cost and negligible cytotoxicity to biological cells. Nanoframes outshine their solid counterparts because of their porosity, which produces pronounced redshifts in their local surface plasmon resonance (LSPR). This feature enables the utilization of nanoframes in photothermal-based therapy, where LSPR excitation of particles within the near-infrared range (NIR) is essential. LSPR redshift in nanoframes is highly sensitive to their dimensions. A slight difference in the nanoframe dimension can result in substantial redshift, potentially pushing its LSPR beyond or below the required NIR range. We perform a systematic numerical study to investigate the optimum dimensions within a range of 1–100 nm for a spherical frame (SpF) and standard cubic frame (CF) to precisely tune their LSPR within the NIR-II window (1000–1400 nm). Our findings indicate that SpF exhibits a shorter LSPR redshift than CF’s at a certain porosity limit that is related to the geometry of the frame. Moreover, SpF displays higher LSPR sensitivity in the NIR region compared to CF. These insights provide valuable guidance for nanoframe design tailored for photothermal-based biomedical applications. Window (computing) ; Range (aeronautics) ; Materials science ; Infrared ; Optics ; Optoelectronics ; Computer science ; Physics Gold and Silver Nanoparticles Synthesis and Applications ; Nanowire Synthesis and Applications ; Plasmonic and Surface Plasmon Research
Authors: Rafia Siddiqui | Sergi Burguera | María de las Nieves Piña | Swati Dhamija | Hatem M. Titi | Antonio Frontera | Antonio Bauzá | Ranjan Patra
Source: Angewandte Chemie (article, 2024-06-27)
Field: Chemistry — Physical and Theoretical Chemistry

From Coordination to π‐Hole Chemistry of Transition Metals: Metalloporphyrins as a Case of Study Abstract Herein we have evidenced the formation of favorable π‐hole Br⋅⋅⋅metal noncovalent interactions (NCIs) involving elements from groups 9, 11 and 12. More in detail, M (M=Co 2+ , Ni 2+ , Cu 2+ and Zn 2+ ) containing porphyrins have been synthesized and their supramolecular assemblies structurally characterized by means of single crystal X‐ray diffraction and Hirshfeld surface analyses, revealing the formation of directional Br⋅⋅⋅M contacts in addition to ancillary hydrogen bond and lone pair‐π bonds. Computations at the PBE0‐D3/def2‐TZVP level of theory revealed the π‐hole nature of the Br⋅⋅⋅M interaction. In addition, the physical nature of these NCIs was studied using Quantum Chemistry methodologies, providing evidence of π‐hole Spodium and Regium bonds in Zn 2+ and Cu 2+ porphyrins, in addition to unveiling the presence of a π‐hole for group 9 (Co 2+ ). On the other hand, group 10 (Ni 2+ ) acted as both electron donor and acceptor moiety without showing an electropositive π‐hole. Owing to the underexplored potential of π‐hole interactions in transition metal chemistry, we believe the results reported herein will be useful in supramolecular chemistry, organometallics, and solid‐state chemistry by i) putting under the spotlight the π‐hole chemistry involving first row transition metals and ii) unlocking a new tool to direct the self‐assembly of metalloporphyrins. Transition metal ; Coordination complex ; Chemistry ; Inorganic chemistry ; Catalysis ; Metal ; Organic chemistry Crystallography and molecular interactions ; Porphyrin and Phthalocyanine Chemistry ; Organic Chemistry Cycloaddition Reactions
Authors: Jonas Wentrup | Ingmar Bösing | Thomas Dülcks | Jorg Thöming
Source: Analytical and Bioanalytical Chemistry (article, 2024-02-15)
Field: Chemistry — Spectroscopy

Rapid online analysis of n-alkanes in gaseous streams via APCI mass spectrometry Online monitoring of dynamic chemical processes involving a wide volatility range of hydrocarbon species is challenging due to long chromatographic measurement times. Mass spectrometry (MS) overcomes chromatographic delays. However, the analysis of n-alkane mixtures by MS is difficult because many fragment ions are formed, which leads to overlapping signals of the homologous series. Atmospheric pressure chemical ionization (APCI) is suitable for the analysis of saturated hydrocarbons and is the subject of current research. Still, although APCI is a "soft ionization" technique, fragmentation is typically inevitable. Moreover, it is usually applied for liquid samples, while an application for online gas-phase monitoring is widely unexplored. Here, we present an automated APCI-MS method for an online gas-phase analysis of volatile and semi-volatile n-alkanes. Mass spectra for n-heptane and n-decane reveal [M-H]<sup>+</sup>, [M-3H]<sup>+</sup> and [M-3H+H<sub>2</sub>O]<sup>+</sup> as abundant ions. While [M-H]<sup>+</sup> and [M-3H]<sup>+</sup> show an excessive fragmentation pattern to smaller C<sub>n</sub>H<sub>2n+1</sub><sup>+</sup> and C<sub>n</sub>H<sub>2n-1</sub><sup>+</sup> cations, [M-3H+H<sub>2</sub>O]<sup>+</sup> is the only relevant signal within the C<sub>n</sub>H<sub>2n+1</sub>O<sup>+</sup> ion group, i.e., no chain cleavage is observed. This makes [M-3H+H<sub>2</sub>O]<sup>+</sup> an analyte-specific ion that is suitable for the quantification of n-alkane mixtures. A calibration confirms the linearity of C<sub>7</sub> and C<sub>10</sub> signals up to concentrations of ~1000-1500 ppm. Moreover, validated concentration profiles are measured for a binary C<sub>7</sub>/C<sub>10</sub> mixture and a five-alkane C<sub>7</sub>/C<sub>10</sub>/C<sub>12</sub>/C<sub>14</sub>/C<sub>20</sub> mixture. Compared to the 40-min sampling interval of the reference gas chromatograph, MS sampling is performed within 5 min and allows dynamic changes to be monitored. Atmospheric-pressure chemical ionization ; Chemistry ; Mass spectrometry ; Analytical Chemistry (journal) ; Mass spectrum ; Ion ; Electron ionization ; Chromatography ; Homologous series ; Ionization ; Alkane ; Analyte ; Chemical ionization ; Hydrocarbon ; Organic chemistry Mass Spectrometry Techniques and Applications ; Analytical Chemistry and Chromatography ; Advanced Chemical Sensor Technologies
Authors: Juan Li | Shengang Xu | Yingliang Liu | Shaokui Cao
Source: Nanomaterials (article, 2024-04-24)
Field: Materials Science — Materials Chemistry

Luminescent/Temperature-Sensing Properties of Multifunctional Rare-Earth Upconversion Kevlar Nanofiber Composite under 1550 nm The unique properties of upconversion nanoparticles (UCNPs) are responsible for their diverse applications in photonic materials, medicine, analytics, and energy conversion. In this study, water-soluble rare-earth upconversion nanomaterials emitting green, yellow, and red light under 1550 nm excitation were synthesized. These nanomaterials were then integrated into water-soluble Kevlar nanofibers (KNFs) to fabricate ultra-thin composite films exhibiting favorable mechanical characteristics. The characterization of the products, along with their luminescent, mechanical, and temperature-sensing properties, was examined. The results indicate that the composite material exhibited varying colors based on the doped nanoparticles when subjected to 1550 nm excitation. The composite showed highly sensitive temperature-sensing properties, excellent luminescent characteristics, and superior mechanical strength. This study suggests that KNFs are effective carriers of UCNPs. This study offers a reference for the utilization of rare-earth upconversion in anti-counterfeiting displays, wearable health monitoring, and remote temperature sensing. Materials science ; Nanomaterials ; Photon upconversion ; Nanofiber ; Composite number ; Luminescence ; Nanotechnology ; Nanoparticle ; Electrospinning ; Kevlar ; Doping ; Composite material ; Optoelectronics ; Polymer Luminescence Properties of Advanced Materials ; Luminescence and Fluorescent Materials ; Facial Trauma and Fracture Management
Authors: Sarah Al-Nasser | Maha Abdulla | Noura Alhassan | Mansoor‐Ali Vaali‐Mohammed | Suliman Yousef Alomar | Naceur Hamdi | Yasser A. Elnakady | Sabine Matou‐Nasri | Lamjed Mansour
Source: Medicina (article, 2024-08-23)
Field: Chemistry — Organic Chemistry

A Benzimidazole-Based N-Heterocyclic Carbene Derivative Exhibits Potent Antiproliferative and Apoptotic Effects against Colorectal Cancer <i>Background and Objectives</i>: Colorectal cancer (CRC) remains a major global health issue. Although chemotherapy is the first-line treatment, its effectiveness is limited due to drug resistance developed in CRC. To overcome resistance and improve the prognosis of CRC patients, investigating new therapeutic approaches is necessary. <i>Materials and Methods</i>: Using human colorectal adenocarcinoma (HT29) and metastatic CRC (SW620) cell lines, the potential anticancer properties of a newly synthesized compound 1-(Isobutyl)-3-(4-methylbenzyl) benzimidazolium chloride (IMBZC) were evaluated by performing MTT cytotoxicity, cell migration, and colony formation assays, as well as by monitoring apoptosis-related protein and gene expression using Western blot and reverse transcription-quantitative polymerase chain reaction technologies. <i>Results:</i> Tested at various concentrations, the half-maximal inhibitory concentrations (IC<sub>50</sub>) of IMBZC on HT29 and SW620 cell growth were determined to be 22.13 µM (6.97 μg/mL) and 15.53 µM (4.89 μg/mL), respectively. IMBZC did not alter the cell growth of normal HEK293 cell lines. In addition, IMBZC inhibited cell migration and significantly decreased colony formation, suggesting its promising role in suppressing cancer metastasis. Mechanistic analyses revealed that IMBZC treatment increased the expression of pro-apoptotic proteins p53 and Bax, while decreasing the expression of anti-apoptotic proteins Bcl-2 and Bcl-xL, thus indicating the induction of apoptosis in IMBZC-treated CRC cells, compared to untreated cells. Additionally, the addition of IMBZC to conventional chemotherapeutic drugs (i.e., 5-fluorouracil, irinotecan, and oxaliplatin) resulted in an increase in the cytotoxic potential of the drugs. <i>Conclusions</i>: This study suggests that IMBZC has substantial anticancer effects against CRC cells through its ability to induce apoptosis, inhibit cancer cell migration and colony formation, and enhance the cytotoxic effects of conventional chemotherapeutic drugs. These findings indicate that IMBZC could be a promising chemotherapeutic drug for the treatment of CRC. Further research should be conducted using in vivo models to confirm the anti-CRC activities of IMBZC. Apoptosis ; Oxaliplatin ; Cancer research ; Cell growth ; Colorectal cancer ; Cell culture ; MTT assay ; Cytotoxicity ; Metastasis ; Chemistry ; Molecular biology ; Cancer ; Pharmacology ; Biology ; Medicine ; Biochemistry ; In vitro ; Internal medicine Quinazolinone synthesis and applications ; N-Heterocyclic Carbenes in Organic and Inorganic Chemistry ; Synthesis and biological activity
Authors: Carlos Cruz | Jorge Galdames | Liz Camayo-Gutierrez | Mathieu Rouzières | Corine Mathonière | Nieves Menéndez | Nathalie Audebrand | Sebastian E. Reyes‐Lillo | Rodolphe Clérac | Diego Venegas‐Yazigi | Verónica Paredes‐García
Source: Inorganic Chemistry (article, 2024-08-13)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Thermally and Photoinduced Spin-Crossover Behavior in Iron(II)–Silver(I) Cyanido-Bridged Coordination Polymers Bearing Acetylpyridine Ligands We report two new cyanido-bridged Fe(II)-Ag(I) coordination polymers using different acetylpyridine isomers, {Fe(4acpy)<sub>2</sub>[Ag(CN)<sub>2</sub>]<sub>2</sub>} <b>1</b> and {Fe(3acpy)[Ag(CN)<sub>2</sub>]<sub>2</sub>} <b>2</b> (4acpy = 4-acetylpyridine; 3acpy = 3-acetylpyridine) displaying thermally and photoinduced spin crossover (SCO). In both cases, the acetylpyridine ligand directs the coordination polymer structure and the SCO of the materials. Using 4-acetylpyridine, a two-dimensional (2D) structure is observed in <b>1</b> made of layers stacked on each other by silver-ketone interactions leading to a complete SCO and reversible thermally and photoswitching of the magnetic and optical properties. Changing the acetyl group to a 3-position, a completely different structure is obtained for <b>2</b>. The unexpected coordination of the carbonyl group to the Fe(II) centers induces a three-dimensional (3D) structure, leading to statistical disorder around the Fe(II) with three different coordination spheres, [N<sub>6</sub>], [N<sub>4</sub>O<sub>2</sub>], and [N<sub>5</sub>O]. This disorder gives rise to an incomplete thermally induced SCO with a poor photoswitchability. These results demonstrate that the choice of the acetyl position on the pyridine dictates the structural characteristics of the compounds with a direct impact on the SCO behavior. Remarkably, this work opens interesting perspectives for the future design of Fe-Ag cyanido coordination polymers with judiciously substituted pyridine ligands to tune the thermally and photoinduced SCO properties. Chemistry ; Spin crossover ; Coordination polymer ; Polymer ; Bearing (navigation) ; Polymer chemistry ; Photochemistry ; Crystallography ; Organic chemistry Magnetism in coordination complexes ; Metal complexes synthesis and properties ; Metal-Catalyzed Oxygenation Mechanisms
Authors: Claire Lartigue | Cristina Belda Marín | Vincent Fitzpatrick | Antonella Esposito | Sandra Casale | Jessem Landoulsi | Erwann Guénin | Christophe Egles
Source: International Journal of Molecular Sciences (article, 2024-11-18)
Field: Materials Science — Biomaterials

Silk Foams with Metallic Nanoparticles as Scaffolds for Soft Tissue Regeneration Tissue regeneration can be achieved by providing endogenous cells with a biomaterial scaffold that supports their adhesion and proliferation, as well as the synthesis and deposition of an extracellular matrix (ECM). In this work, silk fibroin protein foams were formed by lyophilization to generate tissue engineering scaffolds. Three types of medically relevant nanoparticles (NPs) (iron oxide, gold and silver) were added to this biomaterial to assess the ability of silk foams to be functionalized with these NPs. The structural and mechanical properties of the foams with and without the NPs were suitable for tissue support. The in vitro cytocompatibility of the scaffolds was confirmed according to the ISO 10993 guidelines. The biocompatibility of the scaffolds was investigated by assessing inflammation and endogenous cell colonization in a mouse subcutaneous model These in vivo experiments demonstrated a loss of acute inflammation and the absence of chronic inflammation in the grafted animals. The obtained results show that silk foams are good candidates for supporting soft tissue regeneration with the additional possibility of functionalization with NPs. Fibroin ; Biomaterial ; Biocompatibility ; Scaffold ; Regeneration (biology) ; Extracellular matrix ; Tissue engineering ; Materials science ; Surface modification ; Adhesion ; Biomedical engineering ; In vivo ; Cell adhesion ; Nanotechnology ; SILK ; Chemistry ; Cell biology ; Composite material ; Medicine ; Biochemistry ; Biotechnology Silk-based biomaterials and applications ; Electrospun Nanofibers in Biomedical Applications ; Bone Tissue Engineering Materials
Authors: Ajay Jose | Mahima Bansal | Darren Svirskis | Simon Swift | Marija Gizdavic‐Nikolaidis
Source: Colloids and Surfaces B Biointerfaces (article, 2024-04-10)
Field: Materials Science — Polymers and Plastics

Synthesis and characterization of antimicrobial colloidal polyanilines The potential application of colloidal polyaniline (PANI) as an antimicrobial is limited by challenges related to solubility in common organic solvents, scalability, and antimicrobial potency. To address these limitations, we introduced a functionalized PANI (fPANI) with carboxyl groups through the polymerisation of aniline and 3-aminobenzoic acid in a 1:1 molar ratio. fPANI is more soluble than PANI which was determined using a qualitative study. We further enhanced the solubility and antimicrobial activity of fPANI by incorporating Ag nanoparticles onto the synthesized fPANI colloid via direct addition of 10 mM AgNO<sub>3</sub>. The improved solubility can be attributed to an approximately 3-fold reduction in size of particles. Mean particle sizes are measured at 1322 nm for fPANI colloid and 473 nm for fPANI-Ag colloid, showing a high dispersion and deagglomeration effect from Ag nanoparticles. Antimicrobial tests demonstrated that fPANI-Ag colloids exhibited superior potency against Gram-positive Staphylococcus aureus, Gram-negative Escherichia coli, and Bacteriophage PhiX 174 when compared to fPANI alone. The minimum bactericidal concentration (MBC) and minimum virucidal concentration (MVC) values were halved for fPANI-Ag compared to fPANI colloid and attributed to the combination of Ag nanoparticles with the fPANI polymer. The antimicrobial fPANI-Ag colloid presented in this study shows promising results, and further exploration into scale-up can be pursued for potential biomedical applications. Colloid ; Solubility ; Antimicrobial ; Chemistry ; Polyaniline ; Nanoparticle ; Particle size ; Minimum bactericidal concentration ; Aniline ; Potency ; Polymer ; Nuclear chemistry ; Chemical engineering ; Minimum inhibitory concentration ; Materials science ; Nanotechnology ; Polymerization ; Organic chemistry ; In vitro ; Biochemistry Conducting polymers and applications ; Graphene and Nanomaterials Applications ; Nanoparticles: synthesis and applications
Authors: Nele Marquardt | F. von der Haar | Andreas Schaate
Source: Dalton Transactions (article, 2024-01-01)
Field: Chemistry — Inorganic Chemistry

Transition metal and lanthanide modified MOF-808 for barcode design This study explores the utilization of metal-organic frameworks (MOFs), particularly those incorporating lanthanide-based elements for their fluorescence capabilities, to create an advanced barcode system. By exploiting the modular nature of MOFs, we have developed a material capable of dynamic information encoding and robust against counterfeiting efforts. We introduce a novel barcode prototype that exhibits visible color shifts and fluorescence modulation when exposed to a specific sequence of chemical and thermal stimuli. The barcode is composed of MOF-808, which is modified with transition metals like iron or cobalt, and europium cations. These components are embedded within polyvinylidene fluoride (PVDF) to form a composite. This embedding process ensures that the MOF particles remain reactive to specific trigger molecules, enabling a distinct read-out sequence. The decoding process, involving exposure to ammonia, heating at 120 °C, and treatment with HCl, triggers observable changes in fluorescence and color, depending on the transition metal used. Our investigations with Eu,Co-MOF-808, and Eu,Fe-MOF-808 composites have resulted in the creation of a barcode prototype that demonstrates the feasibility of using europium-modified and unmodified transition metal modified MOF-808@PVDF composites for enhanced security applications. Lanthanide ; Barcode ; Transition metal ; Metal-organic framework ; Combinatorial chemistry ; Materials science ; Chemistry ; Nanotechnology ; Computer science ; Organic chemistry ; Catalysis Metal-Organic Frameworks: Synthesis and Applications ; ZnO doping and properties ; Gas Sensing Nanomaterials and Sensors