jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Wenbei Bo | Hongtao Zhang | Guocheng Yin | Liangzhu Zhang | Jieqiong Qin
Source: C – Journal of Carbon Research (article, 2023-09-27)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Recent Advances in Graphene-Based Mesoporous Nanosheets for Supercapacitors Among typical energy storage devices, supercapacitors play a predominant role in industry and our life owing to their rapid charge/discharge rate, superior lifespan, high power density, low cost, and outstanding safety. However, their low energy density has severely hindered their further development. For active electrode materials, graphene-based mesoporous nanosheets (GMNs) can combine the advantages from graphene and mesoporous materials, which can be applied to significantly enhance the energy density of supercapacitors. Here, we review the recent advances in GMNs for supercapacitors, focusing on in-plane mesoporous graphene and sandwich-like graphene-based heterostructures. Firstly, the synthesis of in-plane mesoporous graphene with ordered and disordered mesopores for supercapacitors is introduced. Secondly, sandwich-like graphene-based heterostructures are classified into mesoporous carbon/graphene, mesoporous heteroatom-doped carbon/graphene, mesoporous conducting polymer/graphene, and mesoporous metal oxide/graphene, and their applications in supercapacitors are discussed in detail. Finally, the challenges and opportunities of GMNs for high-performance supercapacitors are proposed. Supercapacitor ; Graphene ; Mesoporous material ; Materials science ; Nanotechnology ; Energy storage ; Electrode ; Capacitance ; Chemistry ; Power (physics) ; Catalysis Supercapacitor Materials and Fabrication ; Advancements in Battery Materials ; Graphene research and applications
Authors: Ran Cheng | Danchen Jia | Zhiyi Du | Ji-Xin Cheng | Chen Yang
Source: RSC Advances (article, 2023-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Gap-enhanced gold nanodumbbells with single-particle surface-enhanced Raman scattering sensitivity Gap-enhanced Raman tags (GERTs) have been widely used for surface-enhanced Raman scattering (SERS) imaging due to their excellent SERS performances. Here, we reported a synthetic strategy for novel gap-enhanced dumbbell-like nanoparticles with anisotropic shell coatings. Controlled shell growth at the tips of gold nanorods was achieved by using cetyltrimethylammonium bromide (CTAB) as a capping agent. A mechanism related to the shape-directing effects of CTAB was proposed to explain the findings. Optimized gap-enhanced gold dumbbells exhibited highly enhanced SERS responses compared to rod cores, with an enhancement ratio of 101.5. We further demonstrated that gap-enhanced AuNDs exhibited single-particle SERS sensitivity with an acquisition time as fast as 0.1 s per spectrum, showing great potential for high-speed SERS imaging. Nanorod ; Raman scattering ; Materials science ; Raman spectroscopy ; Particle (ecology) ; Bromide ; Nanotechnology ; Dumbbell ; Colloidal gold ; Nanoparticle ; Chemistry ; Optics ; Inorganic chemistry Gold and Silver Nanoparticles Synthesis and Applications ; Nanocluster Synthesis and Applications ; Quantum Dots Synthesis And Properties
Authors: Wenqing Yang | Zimu Zhang | Y. P. Chen | Kai Luo
Source: Frontiers in Nutrition (article, 2023-11-17)
Field: Materials Science — Biomaterials

Evaluation of the use of Idesia polycarpa Maxim protein coating to extend the shelf life of European sweet cherries <i>Idesia polycarpa</i> Maxim protein was used as a substrate to prepare a novel food packaging material with bioactive functions for encapsulating and extending the postharvest shelf life of sweet cherries. The film-forming solution was prepared from a mixture of <i>Idesia polycarpa</i> Maxim protein, glycerol, and gelatin, and was cast to form a film at room temperature and evaluated for mechanical, optical, structural, crystallinity, thermal properties, morphology, and antioxidant activity. <i>Idesia polycarpa</i> Maxim protein composite film solution was applied as an edible coating on sweet cherries and evaluated for changes in physical and biochemical parameters of sweet cherries in storage at 20°C and 50% relative humidity for 9 days. The results showed that the film tensile strength increased from 0.589 to 1.981 Mpa and the elongation at break increased from 42.555% to 58.386% with the increase of <i>Idesia polycarpa</i> Maxim protein concentration. And in the <i>in vitro</i> antioxidant assay, IPPF-4.0% was found to have the best antioxidant activity, with scavenging rates of 65.11% ± 1.19%, 70.74% ± 0.12%, and 90.96% ± 0.49% for DPPH radicals, ABTS radicals, and hydroxyl radicals, respectively. <i>Idesia polycarpa</i> Maxim protein coating applied to sweet cherries and after storage at 20°C and 50% relative humidity for 9 days, it was found that the <i>Idesia polycarpa</i> Maxim protein coating significantly reduced the weight loss (54.82% and 34.91% in the Control and Coating-2.5% groups, respectively) and the loss of ascorbic acid content (16.47% and 37.14% in the Control and Coating-2.5% groups, respectively) of the sweet cherries, which can effectively extend the aging of sweet cherry fruits and prolong their shelf life. The developed protein film of <i>Idesia polycarpa</i> Maxim with antioxidant activity can be used as a new food packaging material in the food industry. Chemistry ; ABTS ; Antioxidant ; DPPH ; Ascorbic acid ; Food science ; Relative humidity ; Coating ; Shelf life ; Organic chemistry Nanocomposite Films for Food Packaging ; biodegradable polymer synthesis and properties ; Food and Agricultural Sciences
Authors: Swapnil P. Bhujbal | Jung‐Mi Hah
Source: Pharmaceuticals (review, 2023-09-13)
Field: Chemistry — Organic Chemistry

An Innovative Approach to Address Neurodegenerative Diseases through Kinase-Targeted Therapies: Potential for Designing Covalent Inhibitors Owing to the dysregulation of protein kinase activity in various diseases such as cancer and autoimmune, cardiovascular, neurodegenerative, and inflammatory conditions, the protein kinase family has emerged as a crucial drug target in the 21st century. Notably, many kinases have been targeted to address cancer and neurodegenerative diseases using conventional ATP-mimicking kinase inhibitors. Likewise, irreversible covalent inhibitors have also been developed for different types of cancer. The application of covalent modification to target proteins has led to significant advancements in the treatment of cancer. However, while covalent drugs have significantly impacted medical treatment, their potential for neurodegenerative diseases remains largely unexplored. Neurodegenerative diseases present significant risks to brain function, leading to progressive deterioration in sensory, motor, and cognitive abilities. Alzheimer's disease (AD), Huntington's disease (HD), Parkinson's disease (PD), and multiple sclerosis (MS) are among the various examples of such disorders. Numerous research groups have already reported insights through reviews and research articles on FDA-approved covalent inhibitors, revealing their mechanisms and the specific covalent warheads that preferentially interact with particular amino acid residues in intricate detail. Hence, in this review, we aim to provide a concise summary of these critical topics. This summary endeavors to guide medicinal chemists in their quest to design covalent inhibitors for protein kinases, specifically targeting neurodegenerative diseases. Kinase ; Disease ; Drug discovery ; Medicine ; Cancer ; Amyotrophic lateral sclerosis ; Computational biology ; Neuroscience ; Pharmacology ; Bioinformatics ; Biochemistry ; Biology ; Pathology ; Internal medicine Click Chemistry and Applications ; Protein Degradation and Inhibitors ; Histone Deacetylase Inhibitors Research
Authors: Olga Yu. Selyutina | Viktor A. Timoshnikov | Nikolay E. Polyakov | George J. Kontoghiorghes
Source: Molecules (article, 2023-05-20)
Field: Chemistry — Organic Chemistry

Metal Complexes of Omadine (N-Hydroxypyridine-2-thione): Differences of Antioxidant and Pro-Oxidant Behavior in Light and Dark Conditions with Possible Toxicity Implications Omadine or <i>N</i>-hydroxypyridine-2-thione and its metal complexes are widely used in medicine and show bactericidal, fungicidal, anticancer, and photochemical activity. The redox activity of omadine complexes with iron, copper, and zinc on lipid peroxidation under light and dark conditions has been investigated. The monitoring of the oxidation of linoleic acid micelles, resembling a model of lipid membrane, was carried out using nuclear magnetic resonance (<sup>1</sup>H-NMR). It has been shown that the omadine-zinc complex can induce the oxidation of linoleic acid under light irradiation, whereas the complexes with iron and copper are photochemically stable. All the chelating complexes of omadine appear to be redox-inactive in the presence of hydrogen peroxide under dark conditions. These findings suggest that omadine can demonstrate antioxidant behavior in processes involving reactive oxygen species generation induced by transition metals (Fenton and photo-Fenton reactions). However, the omadine complex with zinc, which is widely used in shampoos and ointments, is photochemically active and may cause oxidative cell membrane damage when exposed to light, with possible implications to health. Chemistry ; Hydrogen peroxide ; Antioxidant ; Redox ; Zinc ; Photochemistry ; Copper ; Reactive oxygen species ; Chelation ; Linoleic acid ; Pro-oxidant ; Metal ; Lipid peroxidation ; Hydroxyl radical ; Inorganic chemistry ; Organic chemistry ; Biochemistry ; Fatty acid Free Radicals and Antioxidants ; Vitamin C and Antioxidants Research ; Insect and Pesticide Research
Authors: María de los Ángeles Peña | G. Spanò | Norma Sofía Torres Pabón | Fleming Martínez
Source: Ars Pharmaceutica (Internet) (article, 2023-09-22)
Field: Materials Science — Materials Chemistry

Solubility data and solubility parameters of barnidipine in different pure solvents Introduction: Solubility studies and obtaining physicochemical data on drugs in pure solvents belonging to different chemical classes are key to developing new drug formulations. In this work, Hansen partial solubility parameters (HSP) were calculated to assess the miscibility and intermolecular interactions of barnidipine in seventeen pure solvents. The comparison of the results obtained with the theoretical values ​​calculated according to the structure of barnidipine, were valuable to analyse the influence of the solute-solute, solute-solvent relationships of the additive contribution groups, on the chemical and physical properties of this molecule with the solvents of different polarity tested, to provide relevant information highly useful in the pharmaceutical industry. Method: Equilibrium barnidipine solubilities in mono-solvents was determined using the classical shake-flask method, followed by UV-spectrophotometric analysis at 298.15 K. The partial solubility parameters were calculated by applying theoretical group contribution methods, proposed by Hoftyzer-Van Krevelen and Fedors. The KAT-LSER model was used to investigate the effect of solvent based on the concept of linear solvation energy relationships. The mole fraction was obtained from the densities of the solutions. Solid-phase analyses were made by calorimetry differential scanning. Results: The modification introduced in the extended Hansen method, that is, the use of lnX2 as the dependent variable, provided excellent results. The highest solubility values have been found in polar solvents. It is observed that solvent-solvent and solute-solvent intermolecular interactions through hydrogen bonds and van der Waals forces, significantly influence drug solubility. Conclusions: The affinity between barnidipine and each one of the selected solvent was evaluated by using HSP. Results showed that HSP could be well used to analyse drug solubility in particular solvents. Barnidipine is easier to dissolve in solvents with shorter carbon chains and higher polarity. Solubility ; Chemistry ; Solvation ; Solvent ; Intermolecular force ; Thermodynamics ; Hildebrand solubility parameter ; Dissolution ; Differential scanning calorimetry ; Mole fraction ; Enthalpy change of solution ; Miscibility ; van der Waals force ; Organic chemistry ; Enthalpy ; Physical chemistry ; Computational chemistry ; Molecule ; Polymer Crystallization and Solubility Studies ; Analytical Chemistry and Chromatography ; Chemical Thermodynamics and Molecular Structure
Authors: Tatsiana Auchynnikava | Antti Äärelä | Heidi Liljenbäck | Juulia Järvinen | Putri Andriana | Luciana Kovacs | Jarkko Rautio | Johan Rajander | Pasi Virta | Anne Roivainen | Xiang‐Guo Li | Anu J. Airaksinen
Source: ACS Omega (article, 2023-11-24)
Field: Chemistry — Organic Chemistry

Tetrazine Glycoconjugate for Pretargeted Positron Emission Tomography Imaging of <i>trans</i>-Cyclooctene-Functionalized Molecular Spherical Nucleic Acids Pretargeted concept in positron emission tomography (PET) together with bioorthogonal chemistry is an elegant solution to study processes with slow pharmacokinetics by utilizing radiotracers labeled with short-lived radionuclides. Namely, radiotracers based on tetrazine ligation with <i>trans</i>-cyclooctene (TCO) via the inverse electron demand Diels-Alder (IEDDA) reaction have become a state-of-the-art for the pretargeted PET imaging. For radiolabeling of tetrazine scaffolds, indirect radiofluorination methods are often preferred, as tetrazines are vulnerable to harsh conditions typically necessary for the direct radiofluorination. <sup>18</sup>F-Fluoroglycosylation is an indirect radiofluorination method, which allows the introduction of a widely accessible glucose analog 2-[<sup>18</sup>F]fluoro-2-deoxy-d-glucose ([<sup>18</sup>F]FDG) to aminooxy-functionalized precursors via oxime formation. Here, we report the biological evaluation of [<sup>18</sup>F]FDG-Tz as a tracer for pretargeted PET imaging of TCO-functionalized molecular spherical nucleic acids (MSNA) against human epidermal growth factor receptor 2 (HER2) mRNA. The oxime ether formation between [<sup>18</sup>F]FDG and tetrazine oxyamine resulted in [<sup>18</sup>F]FDG-Tz with high radiochemical purity (>99%) and moderate yields (6.5 ± 3.6%, <i>n</i> = 5). Biological evaluation of [<sup>18</sup>F]FDG-Tz in healthy mice indicated favorable pharmacokinetics with quick blood clearance, urinary excretion as the main elimination route, and the absence of GLUT1 transportation. The successful pretargeted experiments with TCO-functionalized MSNA revealed higher tumor uptake compared to preclicked MSNA in HER2-expressing human breast cancer xenograft-bearing mice. Tetrazine ; Bioorthogonal chemistry ; Pretargeting ; Positron emission tomography ; Chemistry ; Molecular imaging ; Combinatorial chemistry ; Radiochemistry ; Nuclear medicine ; Click chemistry ; Medicine ; Organic chemistry ; In vivo Click Chemistry and Applications ; Monoclonal and Polyclonal Antibodies Research ; Radiopharmaceutical Chemistry and Applications
Authors: Yuting SUN | Ming Guo | Xiaoxue Zhao Xiaoxue Zhao | Ronghui Wu
Source: TURKISH JOURNAL OF CHEMISTRY (article, 2023-01-01)
Field: Chemistry — Physical and Theoretical Chemistry

Imaging supermolecular interactions of the pharmaceutical- cocrystal of apigeninnicotinamide binding with serum albumin In this paper, a new pharmaceutical cocrystal was synthesized using apigenin (AP) and pharmaceutically acceptable conformer nicotinamide (Nico), and the drug delivery between AP-Nico pharmaceutical cocrystal and human serum albumin (HSA) in vivo was studied at atomic scale. The pharmaceutical cocrystal was characterized using Fourier-transform infrared (FTIR) spectroscopy, <sup>1</sup>H NMR spectroscopy, differential scanning calorimetry (DSC), and powder X-ray diffraction (PXRD), and the self-assembling mechanism was explored. The dissolution and cumulative release in vitro were investigated. Molecular dynamic (MD) simulation combined with fluorescence spectroscopy was used to study the delivery mechanism of AP-Nico to HSA. The results showed that AP was pharmaceutically cocrystallized with Nico, which formed a pharmaceutical cocrystal mainly through hydrogen interaction between the -OH groups of AP and -NH<sub>2</sub> groups of Nico. The solubility of the AP-Nico was 3 times higher than raw AP and the cumulative release rate was 71%. The fluorescence spectroscopy results showed that the AP-Nico pharmaceutical cocrystal bind with Sudlow's site I inside the HSA molecule with hydrogen-bond interaction as the main force. The Sudlow's site I of HSA conjugated with AP-Nico explains the conformational changes of HSA in-silico. This study provided a useful reference for synthesizing flavonoid pharmaceutical cocrystal to improve solubility and exploring the interaction mechanism while understanding its delivery mechanism in vivo. Cocrystal ; Chemistry ; Human serum albumin ; Differential scanning calorimetry ; Hydrogen bond ; Fourier transform infrared spectroscopy ; Solubility ; Stereochemistry ; Crystallography ; Nuclear chemistry ; Molecule ; Organic chemistry ; Chromatography ; Chemical engineering Crystallography and molecular interactions ; Analytical Chemistry and Chromatography ; Crystallization and Solubility Studies
Authors: Mahmoud A. A. Ibrahim | Mohammed N. I. Shehata | Hassan A. A. Abuelliel | Nayra A. M. Moussa | Shaban R. M. Sayed | Muhammad Naeem Ahmed | M. K. Abd El-Rahman | Eslam Dabbish | Tamer Shoeib
Source: Royal Society Open Science (article, 2023-12-01)
Field: Chemistry — Inorganic Chemistry

Hole interactions of aerogen oxides with Lewis bases: an insight into σ-hole and lone-pair-hole interactions σ-Hole and lone-pair (lp)-hole interactions of aerogen oxides with Lewis bases (LB) were comparatively inspected in terms of quantum mechanics calculations. The ZO<sub>n</sub> ⋯ LB complexes (where Z = Kr and Xe, <i>n</i> = 1, 2, 3 and 4, and LB = NH<sub>3</sub> and NCH) showed favourable negative interaction energies. The complexation features were explained in light of σ-hole and lp-hole interactions within optimum distances lower than the sum of the respective van der Waals radii. The emerging findings outlined that σ-hole interaction energies generally enhanced according to the following order: KrO<sub>4</sub> ⋯ < KrO⋯ < KrO<sub>3</sub>⋯ < KrO<sub>2</sub>⋯LB and XeO<sub>4</sub>⋯ < XeO⋯ < XeO<sub>2</sub>⋯ < XeO<sub>3</sub>⋯LB complexes with values ranging from -2.23 to -12.84 kcal mol<sup>-1</sup>. Lp-hole interactions with values up to -5.91 kcal mol<sup>-1</sup> were shown. Symmetry-adapted perturbation theory findings revealed the significant contributions of electrostatic forces accounting for 50-65% of the total attractive forces within most of the ZO<sub>n</sub>⋯LB complexes. The obtained observations would be useful for the understanding of hole interactions, particularly for the aerogen oxides, with application in supramolecular chemistry and crystal engineering. Lone pair ; Supramolecular chemistry ; van der Waals force ; Chemistry ; Crystallography ; Lewis acids and bases ; Computational chemistry ; Crystal structure ; Molecule ; Organic chemistry ; Catalysis Inorganic Fluorides and Related Compounds ; Methane Hydrates and Related Phenomena ; Advanced Chemical Physics Studies
Authors: Dong Han | Mengyu Tang | Shi‐Li Shen | Xiaoqun Cao | Xiaofan Zhang
Source: Molecules (article, 2023-12-06)
Field: Chemistry — Spectroscopy

A Small-Molecule Fluorescent Probe for the Detection of Mitochondrial Peroxynitrite Reactive oxygen species (ROS) are pivotal signaling molecules that control a variety of physiological functions. As a member of the ROS family, peroxynitrite (ONOO<sup>-</sup>) possesses strong oxidation and nitrification abilities. Abnormally elevated levels of ONOO<sup>-</sup> can lead to cellular oxidative stress, which may cause several diseases. In this work, based on the rhodamine fluorophore, we designed and synthesized a novel small-molecule fluorescent probe (<b>DH-1</b>) for ONOO<sup>-</sup>. Upon reaction with ONOO<sup>-</sup>, <b>DH-1</b> exhibited a significant fluorescence signal enhancement (approximately 34-fold). Moreover, <b>DH-1</b> showed an excellent mitochondria-targeting capability. Confocal fluorescence imaging validated its ability to detect ONOO<sup>-</sup> changes in HeLa and RAW264.7 cells. Notably, we observed the ONOO<sup>-</sup> generation during the ferroptosis process by taking advantage of the probe. <b>DH-1</b> displayed good biocompatibility, facile synthesis, and high selectivity, and may have potential applications in the study of ONOO<sup>-</sup>-associated diseases in biosystems. Peroxynitrite ; Chemistry ; Fluorescence ; Reactive oxygen species ; Fluorophore ; Biophysics ; Oxidative stress ; Biocompatibility ; HeLa ; Reactive nitrogen species ; Small molecule ; Mitochondrion ; Biochemistry ; Photochemistry ; Cell biology ; Superoxide ; Biology ; In vitro Molecular Sensors and Ion Detection ; Sulfur Compounds in Biology ; Nitric Oxide and Endothelin Effects
Authors: Zahra Barreto | Areej Fatima | Tuba Tariq | Ayesha Zafar | Muhammad Saqib Saif | Amina Zafar | Areeba Yousaf | Xue Huang | Murtaza Hasan
Source: Biomaterials and Biosensors (review, 2023-08-16)
Field: Materials Science — Materials Chemistry

A comprehensive review on biogenically synthesized inorganic nanoparticles and their applications in anticancer activities &lt;p style="text-align: justify;"&gt;The progression in nanotechnology has revolutionized the biomedical sciences for diagnosis and treatment of diseases like cancer. There have been many kinds of nanomaterials but Inorganic nanomaterials have been considered potential candidates for anticancer activities due to their high biocompatibility, less toxicity, high stability, and high precision in targeting affected cells. Several synthesis approaches have been used to prepared these nanoparticles, such as physical, chemical, and biogenic methods. Due to higher toxicity and adverse effects of chemical methods, eco-friendly way such as biosynthesized inorganic nanomaterials have attained much attention for multiple application particularly treatment of diseases. This review presents a comprehensive and updated knowledge (2015-2023) regarding the cancer treatment. The article first categorizes biogenically synthesized inorganic nanoparticles into three main groups: metallic nanoparticles, metal oxide nanoparticles, and quantum dots and then successful stories related to cancer treatment. This will also provide very effective platform for researchers and academia to detail the biogenically synthesized inorganic nanoparticles&amp;rsquo; morphology, their characterization, targeted cancer cells.&lt;/p&gt; Nanomaterials ; Nanotechnology ; Nanoparticle ; Biocompatibility ; Cancer therapy ; Chemistry ; Materials science ; Cancer ; Medicine ; Internal medicine ; Organic chemistry Nanoparticles: synthesis and applications ; Graphene and Nanomaterials Applications ; Advanced Nanomaterials in Catalysis