jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Khaled El‐Adl | Mohamed Mohamady Ghobashy | Amel F.M. Ismail | Ahmed El-morsy | Nabil A. Shoman
Source: Naunyn-Schmiedeberg s Archives of Pharmacology (article, 2024-11-14)
Field: Materials Science — Biomaterials

Radiation-induced nanogel engineering based on pectin for pH-responsive rutin delivery for cancer treatment This research investigates the formulation of a nanogel complex using pectin and poly(acrylic acid) (PAAc) to encapsulate rutin. The nanogel's pH-responsive behavior and its potential as a targeted drug delivery platform are investigated. The gamma irradiation-induced crosslinking mechanism is elucidated, highlighting its role in creating a stable three-dimensional network structure within the polymer matrix. Fourier transform infrared spectroscopy analysis sheds light on the molecular interactions within rutin and the nanogel-rutin complex. The pH-responsive behavior of the nanogel is explored, showcasing its ability to release rutin selectively in response to pH variations and displaying high physical and chemical stability. Transmission electron microscopy imaging provides visual insights into nanogel morphology and interactions. The cumulative drug content from the nanogel was 86.14 ± 2.61%. The pH-dependent release profile of the nanogel was examined, demonstrating selective rutin release in response to varying pH levels. Cytotoxicity studies were conducted against four human cancer cell lines-HepG2, A549, MCF-7, and HCT-116 showing significant reductions in IC<sub>50</sub> values, indicating enhanced therapeutic efficacy. Additionally, molecular docking studies revealed strong binding interactions of rutin with VEGFR-2 and EGFR<sup>T790M</sup>. Our nanogel compound 5 significantly reduced the IC<sub>50</sub> values for HepG2, A549, MCF-7, and HCT-116 cells by 58.19%, 81.29%, 71.81%, and 67.16%, respectively. Furthermore, it lowered the IC<sub>50</sub> values for VEGFR-2 and EGFR<sup>T790M</sup> by 29.66% and 68.18%, respectively. Nanogel ; Rutin ; Chemistry ; Drug delivery ; Biophysics ; Cytotoxicity ; Controlled release ; Fourier transform infrared spectroscopy ; Materials science ; Nuclear chemistry ; Biochemistry ; Nanotechnology ; Chemical engineering ; Organic chemistry ; Biology ; Antioxidant Nanoparticle-Based Drug Delivery ; Polysaccharides and Plant Cell Walls ; Hydrogels: synthesis, properties, applications
Authors: Qing Sun | Hui He | Ying Zhou | Yu Dai | Ping Shang | Xuan‐Feng Jiang
Source: Angewandte Chemie International Edition (article, 2024-12-23)
Field: Materials Science — Materials Chemistry

Photocatalytic Hydroxylation and Oxidative Coupling Reactions Mediated by Multinuclear Au(I) Supramolecular Clusters Polynuclear Au(I) cluster photocatalysts, known for their high activity and stability, hold substantial potential in organic synthetic chemistry. This study synthesized two Au(I) supramolecular cluster catalysts with different nuclearities: a tetranuclear cluster, C1 ([(dppmAu<sub>2</sub>)<sub>2</sub>L<sup>1</sup>] • PF<sub>6</sub> <sup>-</sup>), and a hexadecanuclear cluster, C2 [(dppmAu<sub>2</sub>)<sub>6</sub>(Au<sub>4</sub>)(L<sup>1</sup>)<sub>4</sub>] • 4PF<sub>6</sub> <sup>-</sup>, through a multicomponent stepwise self-assembly approach. Both cluster structures feature aurophilicity interaction motifs that endow them with exceptional photocatalytic performance, exhibiting optical band gaps of 2.27 eV and 2.41 eV, respectively. Upon photoexcitation, these clusters efficiently generate reactive oxygen species, significantly enhancing their photocatalytic efficacy for the oxidative hydroxylation of phenylboronic acids and oxidative coupling of benzylamines under mild conditions. Catalytic efficiencies exceeding 90 % were achieved. Turnover frequencies for C2 and C1 were measured at 52.045 h<sup>-1</sup> and 6.030 h<sup>-1</sup>, respectively, representing the highest efficiencies reported for photocatalysts to date. Compared to C1, C2 exhibited superior photocatalytic activity, attributed to its higher photoelectric sensitivity and greater exposure of active metal sites. Using a combination of experimental data and density functional theory calculations, the plausible mechanisms were proposed for two photocatalytic reactions. This study demonstrates that the use of multicomponent cooperative self-assembly strategy to synthesize high-nuclearity Au(I) clusters offers innovative pathways for the development of efficient, green, light-driven organic synthesis. Hydroxylation ; Supramolecular chemistry ; Oxidative phosphorylation ; Photocatalysis ; Oxidative coupling of methane ; Chemistry ; Photochemistry ; Coupling (piping) ; Catalysis ; Materials science ; Crystallography ; Organic chemistry ; Crystal structure ; Biochemistry Nanocluster Synthesis and Applications ; Catalytic Processes in Materials Science ; Advanced Nanomaterials in Catalysis
Authors: Frances E. Bugden | Joanna Westwood | H. E. N. Stone | Yingjian Xu | Mark D. Greenhalgh
Source: Organic Chemistry Frontiers (article, 2024-01-01)
Field: Chemistry — Organic Chemistry

Synthesis and applications of fluorinated, polyfluoroalkyl- and polyfluoroaryl-substituted 1,2,3-triazoles This review summarises methods to synthesise and apply fluorine- and polyfluoroalkyl/aryl-substituted 1,2,3-triazoles. Focus is devoted to recent examples and those where the properties of both the 1,2,3-triazole and fluorine groups are important. Chemistry ; Fluorine ; Aryl ; Combinatorial chemistry ; Triazole ; Organic chemistry Click Chemistry and Applications ; Fluorine in Organic Chemistry ; Synthesis and Biological Evaluation
Authors: Yong Zhou | Anne Galarneau | Jérémy Rodriguez | Maksym Opanasenko | Mariya Shamzhy
Source: Materials Advances (article, 2024-01-01)
Field: Chemistry — Inorganic Chemistry

Correlating mesoporosity/acidity with catalytic performances for surfactant-templated mesoporous FAU zeolites A surfactant-templated synthesis results in hierarchical zeolites with controllable micropore-to-mesopore volume ratio. However, the relationships between the synthesis conditions, acidity and catalytic performance of thus prepared zeolites are not fully understood and require further investigation. Mesoporous material ; Pulmonary surfactant ; Catalysis ; Chemical engineering ; Chemistry ; Materials science ; Organic chemistry Zeolite Catalysis and Synthesis ; Mesoporous Materials and Catalysis ; Metal-Organic Frameworks: Synthesis and Applications
Authors: I‐Wen Peter Chen | Yi-Lun Tseng | Jeremiah Hao Ran Huang | Kuan-Lun Chen | Tsai Yun Liu | Jui‐Chin Lee
Source: The Journal of Physical Chemistry Letters (article, 2024-02-22)
Field: Materials Science — Materials Chemistry

Enhancing Hydrogen Evolution Catalysis through Potential-Induced Structural Phase Transition in Transition-Metal Dichalcogenide Thin Sheets Enhancing electrocatalytic performance relies on effective phase control, which influences key catalytic properties, such as chemical stability and electrical conductivity. Traditional methods for manipulating the phase of transition-metal dichalcogenides (TMDs), including high-temperature synthesis, Li intercalation, and doping, involve harsh conditions and energy-intensive processes. This study introduces an innovative approach to crafting heterophase structures (2H-1T-WS<sub>2</sub>) in TMDs, using WS<sub>2</sub> as a model compound, encompassing both semiconducting (2H) and metallic (1T) types through a straightforward potential activation method. Insights from in situ electrochemical Raman spectroscopy, HR-TEM, and XPS measurements reveal distinctive partial phase-transition behavior. This behavior enables the partially exposed basal plane of 2H-1T-WS<sub>2</sub> to demonstrate superior activity in the hydrogen evolution reaction (HER), attributed to enhanced electrical conductivity and the exposure of highly active sites. The potential-induced phase transition presents promising avenues for the development of catalysts with heterophase structures. Materials science ; X-ray photoelectron spectroscopy ; Transition metal ; Catalysis ; Raman spectroscopy ; Phase transition ; Intercalation (chemistry) ; Chemical physics ; Phase (matter) ; Electrochemistry ; Nanotechnology ; Conductivity ; Chemical engineering ; Chemistry ; Physical chemistry ; Inorganic chemistry ; Electrode ; Condensed matter physics 2D Materials and Applications ; Advanced Photocatalysis Techniques ; MXene and MAX Phase Materials
Authors: Ola El Samrout | Gloria Berlier | Jean‐François Lambert
Source: ChemPlusChem (article, 2024-01-16)
Field: Materials Science — Biomaterials

Amino Acid Polymerization on Silica Surfaces The polymerization of unactivated amino acids (AAs) is an important topic because of its applications in various fields including industrial medicinal chemistry and prebiotic chemistry. Silica as a promoter for this reaction, is of great interest owing to its large abundance and low cost. The amide/peptide bond synthesis on silica has been largely demonstrated but suffers from a lack of knowledge regarding its reaction mechanism, the key parameters, and surface features that influence AA adsorption and reactivity, the selectivity of the reaction product, the role of water in the reaction, etc. The present review addresses these problems by summarizing experimental and modeling results from the literature and attempts to rationalize some apparent divergences in published results. After briefly presenting the main types of silica surface sites and other relevant macroscopic features, we discuss the different deposition procedures of AAs, whose importance is often neglected. We address the possible AA adsorption mechanisms including covalent grafting and H-bonding and show that they are highly dependent on silanol types and density. We then consider how the adsorption mechanisms determine the occurrence and outcome of AA condensation (formation of cyclic dimers or of long linear chains), and outline some recent results that suggest significant polymerization selectivity in systems containing several AAs, as well as the formation of specific elements of secondary structure in the growing polypeptide chains. Silanol ; Polymerization ; Chemistry ; Adsorption ; Covalent bond ; Combinatorial chemistry ; Peptide bond ; Condensation reaction ; Reactivity (psychology) ; Selectivity ; Amide ; Organic chemistry ; Amino acid ; Polymer chemistry ; Catalysis ; Polymer Diatoms and Algae Research ; Chemical Synthesis and Analysis ; Surface Chemistry and Catalysis
Authors: Loris Gelas | Tatiana Budtova
Source: Biomacromolecules (article, 2024-10-04)
Field: Chemistry — Spectroscopy

From Cellulose Solutions to Aerogels and Xerogels: Controlling Properties for Drug Delivery A cheap and easy-to-recycle solvent, namely, aqueous NaOH with no additives, was used to dissolve cellulose and make cross-linker-free materials with varying porosity, testing them as drug delivery devices. Cellulose solutions were gelled, coagulated in a nonsolvent (water, ethanol), and dried either using supercritical CO<sub>2</sub> (aerogels) or low-vacuum evaporation (named "xerogels"). Aerogels had densities of around 0.1 g/cm<sup>3</sup> and specific surface areas (SSAs) of 200-400 m<sup>2</sup>/g. A significant influence of the first nonsolvent and drying mode on material properties was recorded: when the first nonsolvent was ethanol and low-vacuum drying was performed from ethanol, aerogel-like xerogels were obtained with densities of around 0.2 g/cm<sup>3</sup> and SSAs of 200-260 m<sup>2</sup>/g. Other conditions (under evaporative drying) resulted in cellulose with much lower porosity and SSA. All materials were evaluated as drug delivery devices in simulated gastrointestinal fluids; theophylline was used as a model drug. Materials of high porosity exhibited shrinking and rapid drug release, whereas denser materials swelled and showed slower release. Two release mechanisms were suggested: diffusion through aqueous media in pores and diffusion through swollen pore walls. The results demonstrate a large spectrum of options for tuning the properties of porous cellulose materials for drug release applications. Cellulose ; Aqueous solution ; Chemical engineering ; Solvent ; Supercritical fluid ; Drug delivery ; Porosity ; Chemistry ; Ethanol ; Organic chemistry ; Materials science ; Polymer chemistry Aerogels and thermal insulation ; Phase Equilibria and Thermodynamics ; Mesoporous Materials and Catalysis
Authors: Nathan Dao | Xu-cheng Gan | Ryan A. Shenvi
Source: The Journal of Organic Chemistry (review, 2024-06-26)
Field: Chemistry — Organic Chemistry

Metal-Hydride C–C Cross-Coupling of Alkenes Through a Double Outer-Sphere Mechanism This Synopsis covers recent reports of metal-catalyzed alkene functionalizations that likely involve iterative outer-sphere reactions in which the substrate reacts directly with a metal ligand instead of with the metal center itself. Traditional metal hydride-catalyzed alkene functionalizations involve this latter pathway whereby the alkene forms part of the metal ligand sphere (i.e. an inner-sphere reaction). In contrast, alkenes do not ligate the metal in so-called outer-sphere reactions and instead react with a metal ligand. These transformations have proved crucial for the synthesis of high fraction sp<sup>3</sup> (F<sub>sp</sub>3) targets, especially in hindered fragment couplings of relevance to natural product space. Alkene ; Chemistry ; Hydride ; Coordination sphere ; Ligand (biochemistry) ; Metal ; Outer sphere electron transfer ; Coupling reaction ; Stereochemistry ; Photochemistry ; Catalysis ; Organic chemistry ; Ion Catalytic C–H Functionalization Methods ; Asymmetric Hydrogenation and Catalysis ; Catalytic Cross-Coupling Reactions
Authors: Ke-Hsin Wang | Chung‐Hao Liu | Dun-Heng Tan | Mu‐Ping Nieh | Wei‐Fang Su
Source: ACS Applied Materials & Interfaces (article, 2024-01-30)
Field: Chemistry — Organic Chemistry

Block Sequence Effects on the Self-Assembly Behaviors of Polypeptide-Based Penta-Block Copolymer Hydrogels Peptide-based hydrogels have great potential for applications in tissue engineering, drug delivery, and so on. We systematically synthesize, characterize, and investigate the self-assembly behaviors of a series of polypeptide-based penta-block copolymers by varying block sequences and lengths. The copolymers contain hydrophobic blocks of poly(γ-benzyl-l-glutamate) (PBG, B<sub><i>x</i></sub>) and two kinds of hydrophilic blocks, poly(l-lysine) (PLL, K<sub><i>y</i></sub>) and poly(ethylene glycol) (PEG, EG<sub>34</sub>), where <i>x</i> and <i>y</i> are the number of repeating units of each block, where PBG and PLL blocks have unique functions for nerve regeneration and cell adhesion. It shows that a sufficient length of the middle hydrophilic segment capped with hydrophobic end PBG blocks is required. They first self-assemble into flower-like micelles and sequentially form transparent hydrogels (as low as 2.3 wt %) with increased polymer concentration. The hydrogels contain a microscale porous structure, a desired property for tissue engineering to facilitate the access of nutrient flow for cell growth and drug delivery systems with high efficiency of drug storage. We hypothesize that the structure of B<sub><i>x</i></sub>-K<sub><i>y</i></sub>-EG<sub>34</sub>-K<sub><i>y</i></sub>-B<sub><i>x</i></sub> agglomerates is beyond micron size (transparent), while that of K<sub><i>y</i></sub>-B<sub><i>x</i></sub>-EG<sub>34</sub>-B<sub><i>x</i></sub>-K<sub><i>y</i></sub> is on the submicron scale (opaque). We establish a working strategy to synthesize a polypeptide-based block copolymer with a wide window of sol-gel transition. The study offers insight into rational polypeptide hydrogel design with specific morphology, exploring the novel materials as potential candidates for neural tissue engineering. Copolymer ; Materials science ; Self-healing hydrogels ; Self-assembly ; Block (permutation group theory) ; Sequence (biology) ; Polymer chemistry ; Chemical engineering ; Nanotechnology ; Composite material ; Polymer ; Combinatorics Advanced Polymer Synthesis and Characterization ; Hydrogels: synthesis, properties, applications ; Supramolecular Self-Assembly in Materials
Authors: Yunhui Yang | Pilar Fernández‐Seriñán | Borja Ortín‐Rubio | Partha Samanta | Felipe Gándara | Davide Μ. Proserpio | Dongsik Nam | Judith Juanhuix | Inhar Imaz | Daniel Maspoch
Source: Journal of the American Chemical Society (article, 2024-12-23)
Field: Chemistry — Inorganic Chemistry

Merging and Clipping Nets for the Synthesis of Three- and Two-Merged Net Metal–Organic Frameworks Herein, we report how merging and clipping nets in metal-organic frameworks (MOFs) can be controlled in a single-crystal-to-single-crystal fashion using three different approaches─the merged net, clip-off chemistry, and linker reinstallation─to design and synthesize three- and two-merged net MOFs. Initially, we show the formation of three isoreticular three-merged net MOFs by linking a trimeric Sc<sup>3+</sup> cluster, Sc<sub>3</sub>(μ<sub>3</sub>-Ο)(-COO)<sub>6</sub>, with ditopic zigzag and tritopic linkers. The resulting MOFs exhibit three-merged edge-transitive nets─<b>kgd</b> + <b>hxl</b> + <b>pcu</b>─for the first time. Then, using these three-merged net MOFs as precursors, we selectively remove one of these subnets, the <b>hxl</b> net, via clip-off chemistry to form two-merged net MOFs. This process involves the cleavage of olefinic groups via ozonolysis, providing the resulting two-merged net MOFs with free carboxylic acid groups that can be used to tune their sorption properties such as the removal of cationic organic pollutants. Finally, we use the linker reinstallation approach to convert the two-merged net MOFs back to the three-merged net MOFs. This approach allows for the postsynthetic addition of the previously removed <b>hxl</b> merged net, enabling recovery of the initial three-merged net MOFs or synthesis of new ones using novel ditopic zigzag linkers. Net (polyhedron) ; Chemistry ; Linker ; Metal-organic framework ; Zigzag ; Cationic polymerization ; Combinatorial chemistry ; Organic chemistry ; Computer science Metal-Organic Frameworks: Synthesis and Applications ; Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes
Authors: María Ormeño-Martínez | Eduardo Guzmán | Laura Fernández‐Peña | Andrew Greaves | Lionel Bureau | Francisco Ortega | Ramón G. Rubio | Gustavo S. Luengo
Source: Biomimetics (article, 2024-09-04)
Field: Materials Science — Biomaterials

Roles of Polymer Concentration and Ionic Strength in the Deposition of Chitosan of Fungal Origin onto Negatively Charged Surfaces This study examines the potential of fungal chitosan derived from <i>Aspergillus niger</i> as a sustainable alternative to traditional petrochemical-based ingredients in cosmetic products. Specifically, the research examines the solubility of fungal chitosan in aqueous solutions of varying ionic strength and its adsorption onto negatively charged surfaces that mimic human hair keratin. The adsorption behavior, water content, and frictional properties of chitosan films were evaluated using a quartz crystal microbalance with dissipation monitoring and a surface force apparatus (SFA). The findings indicated that fungal chitosan exhibits good solubility at a pH of 4.5. Conversely, the adsorption of chitosan is subject to the influence of both polymer concentration and ionic strength. At the lowest ionic strengths, a screening-enhanced adsorption process occurs as a consequence of the reduction in chitosan solubility in the presence of salt. This results in the depletion of polymer chains from the solution and their subsequent deposition. An increase in ionic strength above 15-20 mM results in a worsening of the chitosan-surface interaction, due to the simultaneous screening of both the chitosan and the surface charges. This results in a hindrance to the adsorption process. The deposited films are highly hydrated, and this hydration increases with both polymer concentration and ionic strength. Furthermore, the films exhibit a predominantly elastic behavior, and the response of the films under shear deformations shows a strong dependence on the polymer concentration. These findings contribute to the development of environmentally friendly cosmetic formulations that meet consumer demands for sustainability. Chitosan ; Ionic strength ; Adsorption ; Chemical engineering ; Quartz crystal microbalance ; Polymer ; Solubility ; Aqueous solution ; Surface charge ; Materials science ; Ionic bonding ; Chemistry ; Polymer chemistry ; Organic chemistry ; Ion ; Physical chemistry Nanocomposite Films for Food Packaging ; Microencapsulation and Drying Processes ; Polysaccharides Composition and Applications
Authors: Shaomin Wang | Qian Zhang | Yitao Li | Si‐Chao Liu | Qing‐Yuan Yang
Source: Chem & Bio Engineering (article, 2024-02-16)
Field: Chemistry — Inorganic Chemistry

Destructive Adsorption of Nitrogen Trifluoride (NF<sub>3</sub>) Using M-MOF-74 with Open Metal Sites Using solid adsorbents for the destructive sorption of nitrogen trifluoride (NF<sub>3</sub>) presents a potential solution to its dual challenges as a potent greenhouse gas and hazardous compound in microelectronics. In this study, a series of MOFs (M-MOF-74, M = Mg, Co, Ni, Zn) with open metal sites (OMSs) are utilized for NF<sub>3</sub> adsorption. By employing single-component adsorption isotherms and the ideal adsorbed solution theory (IAST) selectivity calculations, the adsorption performance of various adsorbents is evaluated. The results indicate that Mg, Co, and Ni-MOF-74 exhibit high adsorption capacities for NF<sub>3</sub>, while Zn-MOF-74 shows a lower adsorption capacity, likely due to the weaker Lewis acidity of Zn<sup>2+</sup>. Experimental findings from PXRD and gas adsorption studies indicate structural pore alteration in the MOF-74 series following NF<sub>3</sub> gas adsorption. Theoretical computational analyses reveal that the MOF-74 series has a higher adsorption affinity for NF<sub>3</sub> compared to N<sub>2</sub>. This research provides insights into the use of efficient MOF sorbents for the destructive adsorption of NF<sub>3</sub>. Adsorption ; Sorption ; Chemistry ; Metal-organic framework ; Nitrogen ; Inorganic chemistry ; Trifluoride ; Selectivity ; Metal ; Chemical engineering ; Physical chemistry ; Organic chemistry ; Catalysis Metal-Organic Frameworks: Synthesis and Applications ; Magnesium Oxide Properties and Applications ; Inorganic Fluorides and Related Compounds
Authors: Lu-Lu Ma | Pavel N. Zolotarev | Kang Zhou | Xin Zhou | Jiaqi Liu | Jiafeng Miao | Shenfang Li | Guo‐Ping Yang | Yao‐Yu Wang | Davide Μ. Proserpio | Jing Li | Hao Wang
Source: Chemical Science (article, 2024-01-01)
Field: Chemistry — Inorganic Chemistry

Three in one: engineering MOF channels <i>via</i> coordinated water arrays for regulated separation of alkanes and alkenes Purifying alkenes (mainly ethylene and propylene) by removing their corresponding alkanes is crucial yet challenging in the chemical industry. Selective physisorption shows promise for effective separation but demands precise pore dimensions and/or pore chemistry of adsorbents. We report an yttrium-based metal-organic framework, Y<sub>2</sub>(TCHB)(OH)<sub>2</sub>·2H<sub>2</sub>O (HIAM-317, TCHB = 3,3',5,5'-tetrakis(4-carboxyphenyl)-2,2',4,4',6,6'-hexamethyl-1,1'-biphenyl), that can separate ethylene/ethane and propylene/propane <i>via</i> mechanisms regulated by coordinated water arrays. In the presence of coordinated water arrays, HIAM-317 sieves alkanes from alkenes. When fully activated by removing coordinated water arrays, it selectively adsorbs ethane over ethylene and propylene over propane. This separation ability has been experimentally verified, and the underlying mechanism was uncovered through theoretical calculations and modeling. Chemistry ; Separation (statistics) ; Combinatorial chemistry ; Computer science Metal-Organic Frameworks: Synthesis and Applications ; Gas Sensing Nanomaterials and Sensors ; Machine Learning in Materials Science