jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Y.C. Park | Bong‐Seop Lee
Source: Separations (article, 2024-01-22)
Field: Materials Science — Materials Chemistry

Solubility of Gallic Acid in Single and Mixed Solvents Gallic acid, known for its biological activity contributing to human health, including antioxidant, anti-inflammatory, anticancer, and antimutagenic properties, was the focus of this study. The solubility of gallic acid was experimentally measured in pure and mixed solvents of water, ethanol, and acetic acid and predicted using the COSMO-SAC model and the Hansen solubility parameter. The Hansen solubility parameter method predicted a higher solubility of gallic acid in pure water than in pure ethanol, and in a mixed solvent, it predicted the maximum solubility at 80% water content, showing different results from the experimental data trends. However, using the molar volume obtained from COSMO calculations resulted in a tendency that matched the experimental results. The results revealed higher solubility in ethanol compared to water, with the solubility in mixed solvent falling within the range between them. Using the same method, the Hansen solubility parameter obtained was applied to acetic acid/water and acetic acid/ethanol mixtures, and similar trends were observed compared to experimental data. In particular, gallic acid in the acetic acid/water mixture solvent exhibited maximum solubility, and this phenomenon was well-predicted. As the temperature increased, solubility in both pure and mixed solvents also increased. While the COSMO-SAC model effectively captured this trend, the predicted solubility values were slightly lower than the experimental data. The solubility trends depending on solvent types were confirmed by comparing the σ-profiles of each compound. The σ-profile of gallic acid closely resembled that of ethanol, and this result led to higher solubility than water and acetic acid. The maximum solubility in ethanol/water and acetic acid/water mixed solvents could be anticipated when two solvents with significant differences in their σ-profiles are mixed in an appropriate ratio. Solubility ; Gallic acid ; Acetic acid ; Chemistry ; Solvent ; Ethanol ; Hildebrand solubility parameter ; Organic chemistry ; Chromatography ; Nuclear chemistry ; Inorganic chemistry ; Antioxidant Crystallization and Solubility Studies ; Pharmacological Effects of Natural Compounds ; Analytical Chemistry and Chromatography
Authors: Maniklal Shee | Julia Schleisiek | Nishith Maity | Gourav Das | Nicolás Montesdeoca | Minh‐Huong Ha‐Thi | Kiran R. Gore | Johannes Karges | N. D. Pradeep Singh
Source: Small (article, 2024-12-23)
Field: Chemistry — Inorganic Chemistry

Exploring Excited‐State Intramolecular Proton‐Coupled Electron Transfer in Dinuclear Ir(III)‐Complex via Covalently Tagged Hydroquinone: Phototherapy Through Futile Redox Cycling Anticipating intramolecular excited-state proton-coupled electron transfer (PCET) process within dinuclear Ir<sub>2</sub>-photocatalytic system via the covalent linkage is seminal, yet challenging. Indeed, the development of various dinuclear complexes is also promising for studying integral photophysics and facilitating applications in catalysis or biology. Herein, this study reports dinuclear [Ir<sub>2</sub>(bis{imidazo-phenanthrolin-2-yl}-hydroquinone)(ppy)<sub>4</sub>]<sup>2+</sup> (1<sup>2+</sup>) complex by leveraging both ligand-centered redox property and intramolecular H-bonding for exploring dual excited-state proton-transfer assisted PCET process. The vital role of covalently placed hydroquinone in bridged ligand is investigated as electron-proton transfer (ET-PT) mediator in intramolecular PCET and validated from triplet spin density plot. Moreover, bimolecular photoinduced ET reaction is studied in acetonitrile/water medium, forging the lowest energy triplet charge separated (<sup>3</sup>CS<sub>Phen-Im</sub>) state of 1<sup>2+</sup> with methyl viologen via favorably concerted-PCET pathway. The result indicates strong donor-acceptors coupling, which limits charge recombination and enhances catalytic efficiency. To showcase the potential application, this bioinspired PCET-based photocatalytic platform is studied for phototherapeutics, indicating significant mitochondrial localization and leading to programmed cell death (apoptosis) through futile redox cycling. Indeed, the consequences of effective internalization (via energy-dependent endocytosis), better safety profile, and higher photoinduced antiproliferative activity of 1<sup>2+</sup> compared to Cisplatin, as explored in 3D tumor spheroids, this study anticipates it to be a potential lead compound. Proton-coupled electron transfer ; Photochemistry ; Intramolecular force ; Chemistry ; Electron transfer ; Redox ; Covalent bond ; Photoinduced electron transfer ; Excited state ; Hydroquinone ; Stereochemistry ; Organic chemistry Metal-Catalyzed Oxygenation Mechanisms ; Porphyrin and Phthalocyanine Chemistry ; Metal complexes synthesis and properties
Authors: Divekar Kalpana | Shishir Kumar Prasad
Source: International Journal of Applied Pharmaceutics (article, 2024-05-07)
Field: Chemistry — Analytical Chemistry

AUTOMATION IN ANALYTICAL CHEMISTRY: THE ROLE OF AI IN CHROMATOGRAPHY Artificial Intelligence (AI) has facilitated significant breakthroughs in drug discovery, the design of materials, and organic synthesis. The advancements in the latter group are especially remarkable due to the abilities of the latest computational methods (molecular design algorithms) that enable the exploration of extensive chemical spaces and enhance research in fields such as predicting molecule properties, designing molecules, retrosynthesis, predicting reaction conditions, and predicting reaction outcomes. A literary review was conducted following PRISMA guidelines. This study aimed to review existing data on the application of AI in separation chromatography. The evolution and utilization of AI in the pharmaceutical industry and its future aspects were articulated in this study. The utilization of AI can completely transform the field of chromatography analysis by facilitating expedited, more precise, and more effective data processing. By automating chromatography analysis, AI can enhance efficiency and minimize the potential for human mistakes. This advancement enables scientists to dedicate their efforts towards addressing intricate and demanding analytical issues. With the evolution of technology and the increasing adoption, we can anticipate more progress in chromatography analysis and analytical chemistry. Chemistry ; Automation ; Chromatography ; Engineering Spectroscopy and Chemometric Analyses ; Analytical Chemistry and Chromatography ; Mineral Processing and Grinding
Authors: Ayesha Zafar | Muhammad Adnan Iqbal | Ghazala Iram | Umar Sohail Shoukat | Faisal Jamil | Muhammad Asad Saleem | Muhammad Yousif | Zain Ul Abidin | Mohammad Asad
Source: RSC Advances (article, 2024-01-01)
Field: Chemistry — Organic Chemistry

Advances in organocatalyzed synthesis of organic compounds The recent advancements in utilizing organocatalysts for the synthesis of organic compounds have been described in this review by focusing on their simplicity, effectiveness, reproducibility, and high selectivity which lead to excellent product yields. The organocatalytic methods for various derivatives, such as indoles, pyrazolones, anthrone-functionalized benzylic amines, maleimide, polyester, phthalimides, dihydropyrimidin, heteroaryls, <i>N</i>-aryl benzimidazoles, stilbenoids, quinazolines, quinolines, and oxazolidinones have been specifically focused. The review provides more understanding by delving into potential reaction mechanisms. We anticipate that this collection of data and findings on successful synthesis of diverse compound derivatives will serve as valuable resources and stimulating current and future research efforts in organocatalysis and industrial chemistry. Simplicity ; Selectivity ; Organic synthesis ; Organocatalysis ; Chemistry ; Biochemical engineering ; Organic chemistry ; Combinatorial chemistry ; Catalysis ; Enantioselective synthesis ; Engineering ; Philosophy Asymmetric Synthesis and Catalysis ; Axial and Atropisomeric Chirality Synthesis ; Chemical synthesis and alkaloids
Authors: Dan Wu | Jianfeng Wang | Xian‐Long Du | Yibin Cao | Kunmin Ping | Dahai Liu
Source: Journal of Nanobiotechnology (article, 2024-05-09)
Field: Chemistry — Organic Chemistry

Cucurbit[8]uril-based supramolecular theranostics Different from most of the conventional platforms with dissatisfactory theranostic capabilities, supramolecular nanotheranostic systems have unparalleled advantages via the artful combination of supramolecular chemistry and nanotechnology. Benefiting from the tunable stimuli-responsiveness and compatible hierarchical organization, host-guest interactions have developed into the most popular mainstay for constructing supramolecular nanoplatforms. Characterized by the strong and diverse complexation property, cucurbit[8]uril (CB[8]) shows great potential as important building blocks for supramolecular theranostic systems. In this review, we summarize the recent progress of CB[8]-based supramolecular theranostics regarding the design, manufacture and theranostic mechanism. Meanwhile, the current limitations and corresponding reasonable solutions as well as the potential future development are also discussed. Supramolecular chemistry ; Nanotechnology ; Chemistry ; Computer science ; Materials science ; Crystallography Supramolecular Chemistry and Complexes ; Molecular Sensors and Ion Detection ; Crystallography and molecular interactions
Authors: Saba Abaei | Ali Tarighatnia | Asghar Mesbahi | Ayuob Aghanejad
Source: Sensors & Diagnostics (review, 2024-01-01)
Field: Materials Science — Biomaterials

Antibody conjugates as CT/MRI Theranostics for diagnosis of cancers: a review of recent trends and advances The constant need for cancer diagnosis in the early stages drives the development of contrast agents and imaging methods. Medicine ; Antibody ; Conjugate ; Medical physics ; Immunology ; Mathematics Nanoparticle-Based Drug Delivery ; Medical Imaging Techniques and Applications ; Radiopharmaceutical Chemistry and Applications
Authors: Maiyier Muheyati | Guangheng Wu | Yilin Li | Zhongda Pan | Yueyue Chen
Source: Journal of Nanobiotechnology (review, 2024-12-23)
Field: Chemistry — Organic Chemistry

Supramolecular nanotherapeutics based on cucurbiturils Polymeric biomaterials have important applications in aiding clinical disease treatment, including drug delivery, bioimaging, and tissue engineering. Currently, conventional tumor chemotherapy faces obstacles such as poor solubility/stability, inability to target, and uncontrolled drug release in clinical trials, for which the emergence of supramolecular material therapeutics combining non-covalent interactions with conventional therapies is a very promising candidate. Due to their molecular recognition abilities with a range of biomolecules, cucurbit[n]uril (CB[n]), a type of macrocyclic receptors with robust backbones, hydrophobic cavities, and carbonyl-binding channels, have garnered a lot of attention. Therefore, this paper reviews recent advances in CB[n] material-based supramolecular therapeutics for clinical treatments, including targeted delivery applications and related imaging and sensing systems. This study also covers the distinctive benefits of CB materials for biological applications, as well as the trends and prospects of this interdisciplinary subject, based on numerous state-of-the-art research findings. Supramolecular chemistry ; Cucurbituril ; Nanotechnology ; Drug delivery ; Chemistry ; Biomolecule ; Nanomedicine ; Combinatorial chemistry ; Materials science ; Organic chemistry ; Molecule Supramolecular Chemistry and Complexes ; Supramolecular Self-Assembly in Materials ; Molecular Sensors and Ion Detection
Authors: Ilaria Abdel Aziz | Johannes Gladisch | Chiara Musumeci | Maximilian Moser | Sophie Griggs | Christina J. Kousseff | Magnus Berggren | Iain McCulloch | Eleni Stavrinidou
Source: Materials Horizons (article, 2024-01-01)
Field: Materials Science — Polymers and Plastics

Electrochemical modulation of mechanical properties of glycolated polythiophenes Electrochemical doping of organic mixed ionic-electronic conductors is key for modulating their conductivity, charge storage and volume enabling high performing bioelectronic devices such as recording and stimulating electrodes, transistors-based sensors and actuators. However, electrochemical doping has not been explored to the same extent for modulating the mechanical properties of OMIECs on demand. Here, we report a qualitative and quantitative study on how the mechanical properties of a glycolated polythiophene, p(g3T2), change <i>in situ</i> during electrochemical doping and de-doping. The Young's modulus of p(g3T2) changes from 69 MPa in the dry state to less than 10 MPa in the hydrated state and then further decreases down to 0.4 MPa when electrochemically doped. With electrochemical doping-dedoping the Young's modulus of p(g3T2) changes by more than one order of magnitude reversibly, representing the largest modulation reported for an OMIEC. Furthermore, we show that the electrolyte concentration affects the magnitude of the change, demonstrating that in less concentrated electrolytes more water is driven into the film due to osmosis and therefore the film becomes softer. Finally, we find that the oligo ethylene glycol side chain functionality, specifically the length and asymmetry, affects the extent of modulation. Our findings show that glycolated polythiophenes are promising materials for mechanical actuators with a tunable modulus similar to the range of biological tissues, thus opening a pathway for new mechanostimulation devices. Modulation (music) ; Electrochemistry ; Materials science ; Nanotechnology ; Biophysics ; Chemistry ; Electrode ; Biology ; Physics Conducting polymers and applications ; Organic Electronics and Photovoltaics ; Analytical Chemistry and Sensors
Authors: Achasih Quinta Nkemzi | Kunle Okaiyeto | Omolola R. Oyenihi | Chinyerum S. Opuwari | Okobi E. Ekpo | Oluwafemi Omoniyi Oguntibeju
Source: 3 Biotech (article, 2024-11-04)
Field: Materials Science — Materials Chemistry

Antidiabetic, anti-inflammatory, antioxidant, and cytotoxicity potentials of green-synthesized zinc oxide nanoparticles using the aqueous extract of Helichrysum cymosum The current research involved the synthesis of zinc oxide nanoparticles (ZnO-NPs) using an aqueous extract of <i>Helichrysum cymosum</i> shoots, and subsequent characterization via different analytical methods, such as UV-Vis spectroscopy, Scanning electron microscope (SEM), Energy-dispersive X-ray spectroscopy (EDX), X-ray diffraction (XRD), Transmission electron microscope (TEM), and zeta potential. The biological effects of the ZnO-NPs were then tested against C3A hepatocyte cells and L6 myocyte cell lines via series of analysis, including cytotoxicity, antioxidant, anti-inflammatory, and antidiabetic effect via enzymatic inhibition. The UV-Vis analysis showed a maximum absorption spectrum at 360, and the TEM analysis reveals a spherical and hexagonal structures, with an average dimension of 28.05-58.3 nm, and the XRD reveals a crystalline hexagonal structure. The zeta potential evaluation indicated that the ZnO-NPs are relatively stable at - 20 mV, and the FTIR analysis identified some important functional group associated with phenolics, carboxylic acid, and amides that are responsible for reducing and stabilizing the ZnO-NPs. The synthesized ZnO-NPs demonstrated cytotoxic effects on the cell lines at higher concentrations (125 µg/mL and 250 µg/mL), complicating the interpretation of the results of the inflammatory and antioxidant assays. However, there was a significant (<i>p</i> < 0.05) increase in the inhibitions of pancreatic lipase, alpha-glucosidase, and alpha-amylase, indicating beneficial antidiabetic effects. Zeta potential ; Nuclear chemistry ; Cytotoxicity ; Zinc ; Antioxidant ; Aqueous solution ; Nanoparticle ; Transmission electron microscopy ; Fourier transform infrared spectroscopy ; Chemistry ; Scanning electron microscope ; Materials science ; Organic chemistry ; Nanotechnology ; Chemical engineering ; Biochemistry ; In vitro Nanoparticles: synthesis and applications ; Moringa oleifera research and applications ; Phytochemistry and Bioactivity Studies
Authors: Sérgio R. S. Veloso | Mariangela Rosa | Carlo Diaferia | Célio Fernandes
Source: Gels (review, 2024-08-01)
Field: Materials Science — Biomaterials

A Review on the Rheological Properties of Single Amino Acids and Short Dipeptide Gels Self-assembled peptide-based hydrogels have attracted considerable interest from the research community. Particularly, low molecular weight gelators (LMWGs) consisting of amino acids and short peptides are highly suitable for biological applications owing to their facile synthesis and scalability, as well as their biocompatibility, biodegradability, and stability in physiological conditions. However, challenges in understanding the structure-property relationship and lack of design rules hinder the development of new gelators with the required properties for several applications. Hereby, in the plethora of peptide-based gelators, this review discusses the mechanical properties of single amino acid and dipeptide-based hydrogels. A mutual analysis of these systems allows us to highlight the relationship between the gel mechanical properties and amino acid sequence, preparation methods, or N capping groups. Additionally, recent advancements in the tuning of the gels' rheological properties are reviewed. In this way, the present review aims to help bridge the knowledge gap between structure and mechanical properties, easing the selection or design of peptides with the required properties for biological applications. Self-healing hydrogels ; Dipeptide ; Biocompatibility ; Amino acid ; Rheology ; Peptide ; Nanotechnology ; Materials science ; Chemistry ; Combinatorial chemistry ; Organic chemistry ; Biochemistry ; Polymer chemistry Supramolecular Self-Assembly in Materials ; RNA Interference and Gene Delivery ; Lipid Membrane Structure and Behavior
Authors: Aswathy V. Girija | Weixuan Zeng | William K. Myers | Rachel C. Kilbride | Daniel T. W. Toolan | Cheng Zhong | Felix Plasser | Akshay Rao | Hugo Bronstein
Source: Journal of the American Chemical Society (article, 2024-06-26)
Field: Chemistry — Physical and Theoretical Chemistry

Singlet Fission in Pechmann Dyes: Planar Chromophore Design and Understanding Singlet fission in organic chromophores holds the potential for enhancing photovoltaic efficiencies beyond the single-junction limit. The most basic requirement of a singlet fission material is that it has a large energy gap between its first singlet and triplet excited states. Identifying such compounds is not simple and has been accomplished either through computational screening or by subtle modifications of previously known fission materials. Here, we propose an approach that leverages ground and excited-state aromaticity combined with double-bond conformation to establish simple qualitative design rules for predicting fundamental optical properties without the need for computational modeling. By investigating two Pechmann dye isomers, we demonstrate that although their planarity and degree of charge transfer are similar, singlet fission is active in the isomer with a <i>trans</i>-conformation, while the <i>cis</i>-isomer exhibits greater favorability for polaronic processes, experimentally validated using ultrafast and electron spin resonance spectroscopy. Our results offer a new design perspective that provides a rational framework for tailoring optoelectronic systems to specific applications such as singlet fission or triplet-triplet annihilation. Chemistry ; Chromophore ; Photochemistry ; Singlet fission ; Singlet state ; Planar ; Fission ; Organic chemistry ; Molecule ; Excited state ; Nuclear physics Photochemistry and Electron Transfer Studies ; Spectroscopy and Quantum Chemical Studies ; Advanced Fluorescence Microscopy Techniques
Authors: Viktoria V. Khistiaeva | Stefan Buss | Toni Eskelinen | Pipsa Hirva | Niko Kinnunen | Joshua Friedel | Lukas Kletsch | Axel Klein | Cristian A. Strassert | Igor O. Koshevoy
Source: Chemical Science (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Cyanido-bridged diplatinum( <scp>ii</scp> ) complexes: ligand and solvent effect on aggregation and luminescence The association of platinum(ii)-based luminophores, which is caused by metal⋯metal and π-π stacking interactions, has been actively exploited in supramolecular construction of photofunctional molecular materials. Herein, we describe a series of bimetallic complexes [{Pt(C^N^<sup>/</sup>*N)}<sub>2</sub>(CN)][BAr<sub>4</sub><sup>F</sup>], containing cyanido-bridged cyclometalated Pt(ii) chromophore fragments (HC^N^N = 6-phenyl-2,2'-bipyridine, (benzyltriazolyl)-phenylpyridine, and pyrazolyl-phenylpyridine; HC^N*N = <i>N</i>-pentyl-6-phenyl-<i>N</i>-(pyridin-2-yl)pyridin-2-amine; ^/* denote five/six-membered metallocycles). These compounds are intensely phosphorescent at room temperature showing quantum yields up to 0.73 in solution and 0.62 in the solid state, which are generally higher than those of the mononuclear relatives [Pt(C^N^<sup>/</sup>*N)(CN)]. The complex cations bearing sterically unhindered <sup>-</sup>C^N^N ligands readily assemble in solution, reaching the tetrameric species [{Pt(C^N^N)}<sub>2</sub>(CN)]<sub>4</sub><sup>4+</sup> as suggested by diffusion NMR spectroscopy. The size of the aggregates can be regulated by the concentration, temperature, and polarity of the solvent that allows to alter the emission from green to near-IR. In the solid state, the maximum of low-energy luminescence is shifted up to 912 nm. The results show that photophysical properties of discrete complexes and the intermolecular aggregation can be substantially enhanced by utilizing the rigid bimetallic units giving rise to novel dynamic light emitting Pt(ii) systems. Luminescence ; Chemistry ; Solvent ; Ligand (biochemistry) ; Bridge (graph theory) ; Aggregation-induced emission ; Combinatorial chemistry ; Photochemistry ; Receptor ; Organic chemistry ; Materials science ; Biochemistry ; Optoelectronics ; Physics ; Fluorescence ; Biology Nanocluster Synthesis and Applications ; Organic Light-Emitting Diodes Research ; Magnetism in coordination complexes
Authors: Norihito Arichi | Tsuyoshi Amano | Shuhan Wu | Shinsuke Inuki | Hiroaki Ohno
Source: Chemistry - A European Journal (article, 2024-06-24)
Field: Chemistry — Organic Chemistry

Synthesis of Sulfilimines via Visible‐Light‐Mediated Triplet Energy Transfer to Sulfonyl Azides Sulfilimines and their derivatives have garnered considerable interest in both synthetic and medicinal chemistry. Photochemical nitrene transfer to sulfides is known as a conventional synthetic approach to sulfilimines. However, the existing methods have a limited substrate scope stemming from the incompatibility of singlet nitrene intermediates with nucleophilic functional groups. Herein, we report the synthesis of N-sulfonyl sulfilimines via visible-light-mediated energy transfer to sulfonyl azides, uncovering the previously overlooked reactivity of triplet nitrenes with sulfides. This reaction features broad functional group tolerance, water compatibility, and amenability to the late-stage functionalization of drugs. Thus, this work represents an important example of energy transfer chemistry that overcomes challenges in traditional synthetic methods. Sulfonyl ; Photochemistry ; Energy transfer ; Chemistry ; Combinatorial chemistry ; Organic chemistry ; Chemical physics Synthesis and Catalytic Reactions ; Sulfur-Based Synthesis Techniques ; Radical Photochemical Reactions