jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Sarah Al-Nasser | Maha‐Hamadien Abdulla | Noura Alhassan | Mansoor‐Ali Vaali‐Mohammed | Suliman Yousef Alomar | Naceur Hamdi | Yasser A. Elnakady | Sabine Matou‐Nasri | Lamjed Mansour
Source: Preprints.org (preprint, 2024-05-03)
Field: Chemistry — Organic Chemistry

A Novel N-heterocyclic Carbene Compound Exhibits Anticancer Properties by Inducing Apoptosis, Inhibiting Cell Migration, and Improving Standard Therapeutic Efficacy in Human Colorectal Cancer Cell Lines 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, investigation for new therapeutic approaches is necessary. 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. Tested at various concentrations, the half-maximal inhibitory concentrations (IC50) of IMBZC on HT29 and SW620 cell growth were determined to be 6.97 &amp;mu;g/mL and 4.89 &amp;mu;g/mL, respectively. IMBZC did not alter cell growth of normal cells HEK293. In addition, IMBZC inhibited cell migration and significantly decreased colony formation, suggesting its promising role in suppressing cancer metastasis. Mechanistic analyzes 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. In conclusion, the 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 ; Carbene ; Cancer research ; Colorectal cancer ; Cell culture ; Chemistry ; Combinatorial chemistry ; Cancer ; Medicine ; Biology ; Internal medicine ; Biochemistry ; Genetics ; Catalysis N-Heterocyclic Carbenes in Organic and Inorganic Chemistry ; Quinazolinone synthesis and applications ; Synthesis and biological activity
Authors: Magali Teresinha Ritter | Isabel Padilla | María Ángeles Lobo-Recio | M. Romero | Aurora López‐Delgado
Source: Preprints.org (preprint, 2024-08-12)
Field: Chemistry — Inorganic Chemistry

Waste Symbiosis through the Synthesis of Highly Crystalline LTA and SOD Zeolites In recent years, the demand for natural and synthetic zeolites has surged due to their distinctive properties and myriad industrial applications. This research aims to synthesise crystalline zeolites by co-recycling two industrial wastes: salt slag (SS) and rice husk ash (RHA). Salt slag, a problem-atic by-product of secondary aluminium smelting, is classified as hazardous waste due to its reac-tive and leachable nature, though it is rich in aluminium. Conversely, RHA, an abundant and cost-effective by-product of the agro-food sector, boasts a high silicon content. These wastes were utilised as aluminium and silicon sources for synthesising various zeolites. The study examined the effects of temperature, ageing time, and sodium concentration on the formation of different zeolite phases and their crystallinity. Results indicated that increased Na+ concentration favoured SOD zeolite formation, whereas LTA-type zeolite formation was promoted at higher temperatures and extended ageing times. The formation range of the different zeolites was defined and supported by a crystallographic, microstructural, and morphological analysis. Additionally, the thermal be-haviour of the zeolites was investigated. This work underscores the potential to transform indus-trial waste, including hazardous materials like salt slag, into sustainable, high-value materials, fostering efficient waste co-recycling and promoting clean, sustainable industrial production through cross-sectoral industrial symbiosis. Zeolite ; Materials science ; Slag (welding) ; Industrial waste ; Smelting ; Aluminium ; Husk ; Waste management ; Municipal solid waste ; Chemical engineering ; Metallurgy ; Chemistry ; Catalysis ; Organic chemistry Zeolite Catalysis and Synthesis ; Recycling and utilization of industrial and municipal waste in materials production ; Bauxite Residue and Utilization
Authors: Ákos Szabó | Béla Iván | Ervin Kovács
Source: Chemical Engineering Journal Advances (article, 2024-10-09)
Field: Chemistry — Organic Chemistry

Exploring the ring-opening metathesis polymerization process by kinetic Monte Carlo simulation • ROMP is investigated by kinetic Monte Carlo simulation based on Gillespie algorithm. • Decrease in the cross-metathesis rate results slower evolution of population levels • Higher catalyst amounts stabilize structural parameters at higher conversions. • No relevant PDI changes, steady state achieved by sequential component addition. • Effect of feed parameters, ratio of rate coefficients on functionality is revealed. Investigating the kinetics of polymerization reactions is a powerful tool to obtain information for the engineering design of such processes. It provides insights into how the relative rates of elementary reactions which influence both the kinetics of the reactions and thus characteristics of the products as well, particularly when the reaction parameters of these reactions are unknown. Among polymerization processes, ring-opening metathesis polymerization (ROMP) has gained broad academic and industrial interest, due to its mild conditions to obtain a wide range of polymer products. In this study, kinetic Monte Carlo simulation was applied to reveal the effect of the elementary reactions of ROMP on the kinetics and product distribution. Both the propagation and the cross-metathesis reactions were considered, with the latter leading to the formation of various types of macrospecies whose population levels were also monitored. Relevant tendencies were observed regarding how the variations in the reaction parameters of the elementary reactions of this polymerization process, such as reaction probabilities, monomer addition method, catalyst-to-monomer ratio, and reaction time, affect the kinetics of the polymerization process and the product distributions. These variations also influence the key macromolecular parameters of the resulting polymeric materials, including chain length distribution (CLD), population levels, and polymer functionalities. The results of this study indicate that this simulation technique is a valuable tool for mapping the tailoring possibilities of modifying the reaction parameters of ROMP to achieve desired properties. These properties include number average molecular weight, polydispersity, chain end functionality, and macrocycle-free products. Kinetic Monte Carlo ; Monte Carlo method ; Polymerization ; Kinetic energy ; Process (computing) ; Ring-opening metathesis polymerisation ; Metathesis ; Statistical physics ; Ring (chemistry) ; Materials science ; Chemistry ; Computer science ; Polymer ; Physics ; Organic chemistry ; Composite material ; Mathematics ; Classical mechanics Synthetic Organic Chemistry Methods ; Chemical Synthesis and Analysis ; Model-Driven Software Engineering Techniques
Authors: Peter Šimon | Bálint Lőrinczi | István Szatmári
Source: Heliyon (article, 2024-05-31)
Field: Chemistry — Organic Chemistry

C–3 alkoxymethylation of 4-oxo-1,4-dihydroquinoline 2-carboxylic acid esters via organic additives Esters of kynurenic acid, a known neuroprotective agent were reacted with cyclic amino acids to yield novel alkoxymethylated products under optimized reaction conditions. The importance of amino acid based (primary, secondary, biogenic and synthetic) organic additives was proven by the conduction of numerous test reactions. Thoroughly extended investigations, directly focusing on amino acid catalysis, which is an emerging and up-to-date field of catalysis and green chemical processes, have been conducted. The mechanism of the alkoxymethylation reaction was proposed and later the findings supported the hypothesis of the first <i>retro</i>-Mannich step (formation of the <i>ortho</i>-quinone methide intermediate) and subsequent formation of the alkoxymethylated derivatives. As a preparative result, two novel kynurenic acid derivatives bearing an alkoxymethyl moiety and two additional derivatives having amino acid residues at the site C-3 were synthesized, thus setting the scope and limitations of the modified Mannich reaction of kynurenic acid derivatives using amino acid nucleophiles. The mechanistic investigations highlighted the significant physicochemical effects of used nucleophiles on the amino-acid driven one-pot <i>retro</i>-Mannich initiated alkoxylation of kynurenic acid. Carboxylic acid ; Organic chemistry ; Chemistry Chemical Reaction Mechanisms ; Structural and Chemical Analysis of Organic and Inorganic Compounds ; Phenothiazines and Benzothiazines Synthesis and Activities
Authors: Martina Salati | Florian Dorchies | Jia‐Wei Wang | Marta Ventosa | Soranyel González‐Carrero | Carlota Bozal‐Ginesta | Jan Holub | Olaf Rüdiger | Serena DeBeer | Carolina Gimbert‐Suriñach | James R. Durrant | Mehmed Z. Ertem | Marcos Gil‐Sepulcre | Antoni Llobet
Source: ChemRxiv (preprint, 2024-01-05)
Field: Materials Science — Materials Chemistry

Covalent Triazine-based Frameworks with Covalently Anchored Ru-tda based Catalyst for Photoinduced Water Oxidation Light-induced water splitting (hv-WS) for the production of hydrogen as a solar fuel is considered a promising sustainable strategy for the replacement of fossil fuels. An efficient system for hv-WS involves a photoactive material that, upon shining light, is capable of separating and transferring charges to catalysts for the hydrogen and oxygen evolution processes. Covalent triazine-based frameworks (CTFs) represent an interesting class of 2D organic light-absorbing materials that have recently emerged thanks to their tunable structural, optical and morphological properties. Typically, catalysts (Cat) are metallic nanoparticles generated in situ after photoelectroreduction of metal precursors or directly drop-casted on top of the CTF material to generate Cat-CTF assemblies. In this work, we report the synthesis, characterization and photocatalytic performance of a novel hybrid material, Ru-CTF, based on a CTF structure featuring dangling pyridyl groups that allow to covalently bond to a Ru-tda (tda is [2,2':6',2''-terpyridine]-6,6''-dicarboxylic acid) water oxidation catalyst (WOC) unit. The Ru-CTF molecular hybrid material can carry out the light-induced water oxidation reaction very efficiently at neutral pH, reaching values of maximum TOF of 17 h-1 and TONs in the range of 220 using sodium persulfate as a sacrificial electron acceptor and in the absence of Ag. The present molecular hybrid system based on organic light-absorbers, constitutes a low cost and sustainable alternative to metal-based inorganic semiconductors generally containing expensive and/or critical metals. Covalent bond ; Catalysis ; Materials science ; Hybrid material ; Water splitting ; Photocatalysis ; Triazine ; Photochemistry ; Terpyridine ; Chemical engineering ; Metal ; Nanotechnology ; Chemistry ; Inorganic chemistry ; Polymer chemistry ; Organic chemistry Covalent Organic Framework Applications ; Advanced Photocatalysis Techniques ; Solar-Powered Water Purification Methods
Authors: Giacomo Armani-Calligaris | Sergio Carrasco | Pedro Atienzar | Sergio Navalón | Charlotte Martineau | David Ávila‐Brande | Víctor A. de la Peña O’Shea | Hermenegildo Garcı́a | Fabrice Salles | Patricia Horcajada
Source: ACS Applied Materials & Interfaces (article, 2024-08-19)
Field: Chemistry — Inorganic Chemistry

Regioselectivity in Pyrene-Templated Polymerization Using MOFs as 1D Porous Scaffolds Physicochemical properties of polymers strongly depend on the arrangement and distribution of attached monomers. Templated polymerization using porous crystalline materials appears as a promising route to gain control on the process. Thus, we demonstrate here the potential of metal-organic frameworks as scaffolds with a versatile and very regular porosity, well adapted for the regioselective oxidative polymerization of pyrene. This photoresponsive monomer was first encapsulated within the one-dimensional (1D) microporosity of the robust zirconium(IV) carboxylate metal-organic framework (MOF) (MIL-140D) to, later, undergo <i>in situ</i> oxidative polymerization, enabling the growth of a highly selective polypyrene (PPyr) regioisomer over other potential polymer configurations. To confirm the polymerization and the geometry control of pyrene, the resulting composites were exhaustively characterized by powder X-ray diffraction (PXRD), thermogravimetric analysis (TGA), N<sub>2</sub> sorption measurements, scanning transmission electron microscopy coupled with energy-dispersive X-ray (STEM-EDX) spectroscopy, and fluorescence spectroscopy. Among others, photoluminescence quenching and emission shift in the solid state demonstrated the presence of PPyr inside the MOF porosity. Furthermore, an in-depth joint analysis combining solid-state, magic-angle spinning (MAS) <sup>1</sup>H and <sup>13</sup>C NMR spectroscopy, Fourier transform infrared (FTIR) spectroscopy, matrix-assisted laser desorption/ionization time-of-flight mass spectroscopy (MALDI-TOF MS), and molecular simulations (grand canonical Monte Carlo (GCMC) and density functional theory (DFT)) allowed the elucidation of the spatial, host-guest interactions driving the polymerization reaction. Materials science ; Polymerization ; Porosity ; Monomer ; Polymer ; Chemical engineering ; Pyrene ; Zirconium ; Regioselectivity ; Polymer chemistry ; Organic chemistry ; Catalysis ; Chemistry ; Composite material Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Luminescence and Fluorescent Materials
Authors: Minjun Chen | Guido Bolognesi | Robina Begum | Zahoor H. Farooqi | Goran T. Vladisavljević
Source: Emergent Materials (article, 2024-02-07)
Field: Chemistry — Organic Chemistry

Monodispersed biodegradable microparticles with wrinkled surface coated with silver nanoparticles for catalytic degradation of organic toxins Abstract Microfluidic fabrication of monodisperse microgels for biomedical, nanotechnological, environmental, and catalytic applications has become the subject of growing interest. In this work, monodisperse polyethylene glycol diacrylate [P(EGDA)] microgel particles were fabricated using a CNC-milled microfluidic device with a Lego-inspired interlocking mechanism. Silver nanoparticles (AgNPs) were synthesised and stabilised in situ on the wrinkled surface of the microgel particles using AgNO 3 as a metal precursor and NaBH 4 as a reductant. The loading of AgNPs (7.5 wt%) on microgel beads was confirmed by energy-dispersive X-ray spectroscopy, X-ray diffraction, and thermogravimetric analysis. Surface wrinkles were found to be a useful morphological feature acting as reservoirs for the accumulation of AgNPs. Ag–P(EGDA) hybrid polymer particles were shown to be an efficient catalyst for the reduction of 4-nitrophenol (4NP) into 4-aminophenol (4AP) by sodium borohydride at room temperature. After 40 min, 0.08 M 4NP was completely converted into 4AP using 2.1 mg/mL of Ag–P(EGDA) catalytic particles, and the reaction followed a pseudo-first-order kinetics. The apparent rate constant increased from 0.0142 to 0.117 min −1 when the loading of catalytic particles increased from 1.7 to 2.50 mg/mL indicating that the reduction is occurring on the catalyst surface according to the Langmuir–Hinshelwood model. Ag–P(EGDA) hybrid microgel was a potent and recyclable catalyst for room-temperature degradation of methylene blue (MeB) by NaBH 4 . At the Ag–P(EGDA) loading of 2.0 mg/mL, 25 µM of MeB was completely degraded in 6 min. Composite Ag–P(EGDA) microgel beads can be used as an eco-friendly and easily recoverable catalyst for the transformation of other organic pollutants into useful chemicals. Graphical abstract Catalysis ; Sodium borohydride ; Dispersity ; Chemical engineering ; Materials science ; Silver nanoparticle ; Nanoparticle ; Thermogravimetric analysis ; Nanotechnology ; Nuclear chemistry ; Chemistry ; Polymer chemistry ; Organic chemistry Nanomaterials for catalytic reactions ; Advanced Materials and Mechanics ; Micro and Nano Robotics
Authors: Nalan Türköz Karakullukçu
Source: Preprints.org (preprint, 2024-05-08)
Field: Chemistry — Organic Chemistry

The Investigation of the Synthesis, Characterization, Molecular Docking, and Pharmacokinetic Properties of New Thiocarbohydrazones Based on Schiff Bases Ten new Schiff bases, including thiocarbohydrazone derivatives (1&amp;ndash;10), were synthesized using an efficient, uncomplicated, and environmentally friendly approach using the reaction of alkyl-substituted aldehydes. The thiocarbohydrazones that were obtained were derived from o-phthalaldehyde. The chemical structures of the compounds were identified by the utilization of UV-Vis spectroscopy, Fourier transform infrared (FT-IR), 1H nuclear magnetic resonance (1H NMR), 13C nuclear magnetic resonance (13C NMR), and elemental analysis methods. The thermal stability of thiocarbohydrazones was examined using thermogravimetric analysis (TGA-DSC). Investigations were conducted on urease inhibition tests, pharmacokinetic property research, and molecular docking. The collection of samples with the urease enzyme revealed significant molecular docking findings, with MolDock scores ranging from -153 to -189. The compounds have the potential to be effective drug candidates for treating certain diseases, as indicated by the consistent results of molecular docking, urease inhibition tests, and pharmacokinetic characteristics investigations. Docking (animal) ; Combinatorial chemistry ; Characterization (materials science) ; Chemistry ; Computer science ; Computational chemistry ; Stereochemistry ; Materials science ; Nanotechnology ; Medicine Synthesis and Characterization of Heterocyclic Compounds ; Synthesis and Reactivity of Sulfur-Containing Compounds ; Metal complexes synthesis and properties
Authors: Dandan Wang | Xiaofei Yan | Xinsheng Zhu | Ying Liu | Laihong Zhang | Yaqiu Lu | Jie Li | Ding‐Ming Xue
Source: Catalysts (article, 2024-09-24)
Field: Materials Science — Materials Chemistry

Facilitating Charge Separation of Donor–Acceptor Conjugated Microporous Polymers via Position Isomerism Strategy for Efficient CO2 Photoconversion Photoreduction of CO2 into the chemical feedstocks of fuels provides a green way to help solve both the energy crisis and carbon emission issues. Nevertheless, undesirable charge separation and migration, as well as rapid reverse charge recombination results in the unsatisfactory photocatalytic activity of most conjugated microporous polymers (CMPs). Herein, a pair of donor–acceptor (D-A) CMPs for CO2 photoconversion was developed through position isomerism by altering linkage sites. The results show that Py-D27F with 2,7-site linkage exhibits a completely conjugated structure and a large molecular dipole moment, thus significantly accelerating charge separation and transfer. As a result, Py-D27F achieves a higher yield of 320.9 μmol g−1 h−1 for CO2-to-CO photoreduction (without the addition of any photosensitizers and precious metals), which is about three-fold greater than that of Py-D36F (3,6-site linkage). This study provides a valuable idea for exploring outstanding CMP photocatalysts for the efficient processing of photocatalysis. Conjugated microporous polymer ; Conjugated system ; Microporous material ; Photocatalysis ; Acceptor ; Materials science ; Photochemistry ; Polymer ; Charge (physics) ; Charge carrier ; Nanotechnology ; Chemistry ; Organic chemistry ; Catalysis ; Optoelectronics ; Physics Covalent Organic Framework Applications ; Advanced Photocatalysis Techniques ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Huijuan Wang | Songmin Mo | Dongyan Li | Qinghe Wu
Source:  (preprint, 2024-04-04)
Field: Chemistry — Organic Chemistry

Recent advances of Imide-functionalized polymer Donors for Non-fullerene Solar Cells In recent years, there has been a shift towards using nonfullerene electron acceptors in organic solar cells (OSCs) as a replacement for fullerene derivatives. This change requires polymer donors that possess compatible physical properties, such as absorption range, HOMO energy level, miscibility, and crystallinity. Moreover, the high cost and poor batch-to-batch reproducibility of polymer donors also hinder future large-scale manufacturing. These emphasize the need to explore alternative types of polymer donors. The imide-functionalized building units possess several key attributes that make their polymers highly promising for non-fullerene OSCs. These attributes include ease of synthesis, strong electron-withdrawing ability, rigid and co-planar structure, and the ability to easily tune solubility through imide side chains. In this review, we summarized the synthetic routes of imide building units, and the struc-tural evolution of imide-functionalized polymer donors by focusing on the effects of polymer structure on their physical, optoelec-tronic, and photovoltaic properties. We hope that this mini-review will serve as a catalyst for future research on imide-functionalized polymers toward high-performance, cost-effective, and durable organic solar cells (OSCs). Imide ; Fullerene ; Materials science ; Polymer ; Polymer chemistry ; Nanotechnology ; Polymer science ; Chemistry ; Composite material ; Organic chemistry Fullerene Chemistry and Applications ; Organic Electronics and Photovoltaics
Authors: Somveer | FME Emerald | Manisha Kumari | Rushikesh R Deshmukh | Prince . | Ravikant V Vinchurkar | B Lakshmaiah
Source: International Journal of Social Science and Education Research (review, 2024-01-01)
Field: Materials Science — Materials Chemistry

A comprehensive review of characterization techniques empowering nanoparticle innovation for public benefits and sustainable future Nanoparticles (NPs) exhibit remarkable properties due to their diminutive size and high surface area, holding immense potential for revolutionizing various aspects of public welfare and sustainability. However, translating this potential into tangible applications hinges on thorough characterization, enabling precise knowledge of their physicochemical properties. The synthesis and application of NPs have witnessed significant growth, with particular emphasis on addressing societal challenges. From healthcare to environmental solutions, NPs play a crucial role. Key areas of focus include the analysis of physicochemical properties, surface functionalities, and structural attributes through advanced characterization tools. The integration of these techniques not only ensures the quality control of NP formulations but also guides the design of innovative solutions for diverse public welfare challenges. By scrutinizing aspects like biocompatibility, environmental impact, and potential toxicity, characterization techniques pave the way for safe and sustainable NPs formulations. Characterization (materials science) ; Nanotechnology ; Business ; Nanoparticle ; Knowledge management ; Materials science ; Computer science Nanoparticles: synthesis and applications