jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Satyapriya Nath | Kiran Devi Tulsiyan | Binayak Mohapatra | Adithyan Puthukkudi | Pankaj V. Alone | Himansu S. Biswal | Bishnu P. Biswal
Source: Chemistry - A European Journal (article, 2024-03-05)
Field: Materials Science — Materials Chemistry

Covalent Organic Frameworks as Nano‐Reservoir for Room Temperature RNA Storage The emerging role of Ribonucleic acids (RNAs) as therapeutics is alluring. However, RNAs are extremely labile under ambient conditions and typically need to be stored in cryogenic conditions (-20 °C to -80 °C). Hence, storage, stabilization, and transportation of RNA under ambient conditions have been an arduous task and remain an unsolved problem. In this work, a guanidinium-based ionic covalent organic framework (COF), TTG<sub>Cl</sub> with nanotubular morphology, was synthesized and used as nano-reservoirs for room-temperature storage of RNA. To understand the role of the nanotubular morphology and chemical nature of TTG<sub>Cl</sub> in stabilizing the RNA structure and for comparison purposes, a neutral COF, TMT-TT, is synthesized and studied. Further, density functional theory (DFT) studies confirmed non-covalent interaction between the COFs and the RNA nucleobases, facilitating reversible storage of RNA. RNA loaded in COFs was found to be resistant to enzymatic degradation when treated with RNase. Gel electrophoresis and sequencing confirmed the structural integrity of the recovered RNAs and their further processibility. RNA ; RNase P ; Covalent bond ; Chemistry ; Nucleobase ; Ionic bonding ; Hydrogen storage ; Nanotechnology ; Biophysics ; Materials science ; Biochemistry ; Hydrogen ; Organic chemistry ; Biology ; DNA Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Fuel Cells and Related Materials
Authors: Yan Zhang | shota fukuma | Rui Shang | Eiichi Nakamura
Source: ChemRxiv (preprint, 2024-02-20)
Field: Chemistry — Organic Chemistry

Iron-Catalyzed Aza-Annulative π-Extension with Alkynes via C–H Activation using an Oxidative Auxiliary Aza-annulative π-extension (AAPE) reactions offer a potent pathway to create novel donor-acceptor conjugated materials by integrating an imine moiety into the conjugated system, serving as an electron-accepting unit. However, the affinity of late-transition metals for conjugated π-systems, coupled with their elevated cost, has posed significant challenges, restricting efficient AAPE reactions on straightforward C–H substrates for developing conjugated new materials. In this study, we unveil an iron-catalyzed C–H activation methodology, facilitating AAPE with diverse internal alkynes and employing oxime ether as both a self-oxidizing auxiliary and nitrogen source, derived seamlessly from accessible carbonyl compounds. The AAPE reaction was enabled by using trisphosphine as a ligand, and isobutyl aluminum(III) catecholate as a base. By using the reaction, we discovered an aza-oxa[5]helicene from dixanthone as a potential circularly polarized luminescence material and two narrow-band-emissive molecules from easily accessible pentacene-6,13-dione and quinacridone, which emit blue and yellow light with high color purity and high fluorescence quantum yield. These findings emphasize the potential of iron-catalyzed C–H activation in expanding the range of donor-acceptor-type conjugated materials for organic electronics. Oxidative phosphorylation ; Catalysis ; Extension (predicate logic) ; Chemistry ; Combinatorial chemistry ; Organic chemistry ; Computer science ; Biochemistry ; Programming language Catalytic C–H Functionalization Methods ; Oxidative Organic Chemistry Reactions ; Catalytic Cross-Coupling Reactions
Authors: Vinay N. Basavanakatti | Mohd Sajid Ali | D. R. Bharathi | Sheikh Murtuja | Barij Nayan Sinha | Venkatesan Jayaprakash | Faiyaz Shakeel
Source: BMC Chemistry (article, 2024-11-07)
Field: Chemistry — Spectroscopy

Development and validation of HPLC-UV and LC-MS/MS methods for the quantitative determination of a novel aminothiazole in preclinical samples Aminothiazoles are the important class of chemical groups which have proven their broad range of biological activities. A novel aminothiazole (21MAT) was quantified in analytical solutions using a high-performance liquid chromatography (HPLC) approach that was developed and partially validated for the analysis of in vitro experimental samples. An isocratic elution on reverse phase Phenomenex<sup>®</sup> Luna C<sub>18</sub> (50 mm × 4.6 mm, 5 μm) column with 55% 0.1% v/v orthophosphoric acid in water and 45% of orthophosphoric acid in acetonitrile at a flow rate of 1 mL/min was used. The analyte was detected at 272 nm. Similar to this, a robust bioanalytical technique, LC-mass spectrometry (LC-MS/MS) was created and verified to measure 21MAT in rat plasma for use in in vitro screening study samples and early-stage pharmacokinetic research. The protein precipitation method was used to extract 21MAT from plasma. The mixture of 95: 5% v/v methanol: acetonitrile and 0.1% v/v formic acid, along with 15% of 5 mM ammonium formate solution, was used to separate the mixture on a reverse phase Waters Xterra RP<sup>®</sup> C<sub>18</sub> (150 mm × 4.6 mm, 5 μm) column at a flow rate of 1 mL/min. Using electro spray ionisation mode in multiple reaction monitoring mode, the analyte and internal standard (a structural analogue) were both identified. According to current criteria, all validation parameters (specificity, selectivity, accuracy, precision, recovery, matrix factor, hemolysis effect, and stability) were evaluated in rat plasma. The area response of 21MAT was found to be linear over the concentration range of 1.25-1250 ng/mL in rat plasma. Both techniques are suitable for use in any format of preclinical research and were sufficiently reliable to measure 21MAT precisely in various matrices. In silico prediction helped in understanding absorption, distribution, metabolism, excretion, and toxicity (ADMET) behaviour of the molecule. Both developed LC-MS/MS and HPLC-UV methods were successfully used to quantify the analyte in in vitro screening study samples. Chromatography ; High-performance liquid chromatography ; Chemistry Analytical Chemistry and Chromatography ; Metabolomics and Mass Spectrometry Studies ; thermodynamics and calorimetric analyses
Authors: Hajra Iqbal | Kainat Ilyas | Muhammad Sajid Hamid Akash | Kanwal Rehman | Amjad Hussain | Jamshed Iqbal
Source: RSC Advances (article, 2024-01-01)
Field: Chemistry — Spectroscopy

Real-time fluorescent monitoring of phase I xenobiotic-metabolizing enzymes This article explores the intricate landscape of advanced fluorescent probes crafted for the detection and real-time monitoring of phase I xenobiotic-metabolizing enzymes. Employing state-of-the-art technologies, such as fluorescence resonance energy transfer, intramolecular charge transfer, and solid-state luminescence enhancement, this article unfolds a multifaceted approach to unraveling the dynamics of enzymatic processes within living systems. This encompassing study involves the development and application of a diverse range of fluorescent probes, each intricately designed with tailored mechanisms to heighten sensitivity, providing dynamic insights into phase I xenobiotic-metabolizing enzymes. Understanding the role of phase I xenobiotic-metabolizing enzymes in these pathophysiological processes, is essential for both medical research and clinical practice. This knowledge can guide the development of approaches to prevent, diagnose, and treat a broad spectrum of diseases and conditions. This adaptability underscores their potential clinical applications in cancer diagnosis and personalized medicine. Noteworthy are the trifunctional fluorogenic probes, uniquely designed not only for fluorescence-based cellular imaging but also for the isolation of cellular glycosidases. This innovative feature opens novel avenues for comprehensive studies in enzyme biology, paving the way for potential therapeutic interventions. The research accentuates the selectivity and specificity of the probes, showcasing their proficiency in distinguishing various enzymes and their isoforms. The sophisticated design and successful deployment of these fluorescent probes mark significant advancements in enzymology, providing powerful tools for both researchers and clinicians. Beyond their immediate applications, these probes offer illuminating insights into disease mechanisms, facilitating early detection, and catalyzing the development of targeted therapeutic interventions. This work represents a substantial leap forward in the field, promising transformative implications for understanding and addressing complex biological processes. In essence, this research heralds a new era in the development of fluorescent probes, presenting a comprehensive and innovative approach that not only expands the understanding of cellular enzyme activities but also holds great promise for practical applications in clinical settings and therapeutic endeavors. Xenobiotic ; Fluorescence ; Enzyme ; Chemistry ; Phase (matter) ; Biochemistry ; Combinatorial chemistry ; Organic chemistry ; Physics Analytical Chemistry and Chromatography ; Cholinesterase and Neurodegenerative Diseases ; Molecular Sensors and Ion Detection
Authors: Anaís Bezerra de Gusmão | Priscilla Barbosa Sales de Albuquerque | Ana Carolina de Carvalho Correia
Source: Preprints.org (review, 2024-01-10)
Field: Materials Science — Materials Chemistry

Use of Metallic Nanoparticles Synthesized from Plant Extracts in the Wound Healing – a Review Wound healing is rarely seen as a problem in healthy individuals; however, under certain pathophysiological conditions, this process can be impaired, leading to the emergence of chronic wounds, which are themselves a serious public health problem. This work aimed to review the most important and recent literature on the use of metallic nanoparticles, in this case those produced from plant extracts, and their application as healing agents. For this, we firstly provided an insight into the pathophysiology of the wound healing process and then the main routes for obtaining metallic nanoparticles. The methodology of synthesis, which is part of the so-called green synthesis, has been the subject of several studies reporting the use of medicinal plants as subtracts for the production of different nanoparticles (of silver, gold, and zinc). Additionally, their use as wound healing agents is close related with biological properties such as antimicrobial, anti-inflammatory, and healing. Finally, we addressed in vitro and in vivo studies reporting the efficiency of metallic nanoparticles synthesized with plant extracts and applied in different pharmaceutical forms on the wound healing process. Based on these satisfactory results, we verified that metallic nanoparticles are potential therapeutic alternatives when compared to the traditional synthetic healing agents, thus foreseeing the production of new drugs in the pharmaceutical market. Wound healing ; In vivo ; Nanoparticle ; Nanotechnology ; Process (computing) ; Materials science ; Medicine ; Biotechnology ; Surgery ; Computer science ; Biology Nanoparticles: synthesis and applications
Source: International Journal of Veterinary Science (article, 2024-01-01)
Field: Chemistry — Analytical Chemistry

Additives in Fish Feeds: Non-Conventional Way for Improving Fish Health More than half of the world's population gets their protein from fish, which is an affordable and effective source of lean meat.Nevertheless, aquaculture has financial loss, fish health issues, and viral illnesses.Proper nutrition accounts for 50-80% of the costs associated with aquaculture output.If growth performance and feed efficiency are improved in commercial aquaculture, production costs should go down.Fish would have significantly lower total production costs if their ability to survive increased.Aquaculture feeds are composed of various substances to give fish the nutrition they require for normal physiological functions such as growth, reproduction, and the upkeep of a strong natural immune system.To ensure that the dietary elements are taken in, broken down, absorbed, and given to the cells, an increasing number of feed additives are being employed in aquatic diets.Chemicals added to fish diets in trace amounts are known as feed additives.Additives can be Essential (Vitamins, minerals), non-essential (antibiotics, prebiotics, enzymes) and Auxiliary (binders, Color enhancers) additives, each having specific functions.To guarantee sustained growth in aquaculture, the right amount of chemicals must be employed. Fish <Actinopterygii> ; Fishery ; Biology Dye analysis and toxicity ; Meat and Animal Product Quality ; Spectroscopy and Chemometric Analyses
Authors: Ange W. Embo-Ibouanga | Michel Nguyen | Lucie Paloque | Jean‐Patrick Joly | Raphaël Bikanga | Jean‐Michel Augereau | Anne Robert | Gérard Audran | Philippe Mellet | Jérôme Boissier | Françoise Benoit‐Vical | Sylvain R. A. Marque
Source: Organic & Biomolecular Chemistry (article, 2024-12-03)
Field: Chemistry — Organic Chemistry

Dynamic covalent bonding (DCB): the bond lability of alkoxyamines as drugs against <i>Schistosoma mansoni</i> and <i>Plasmodium falciparum</i> Dynamic covalent bonding (DCB) has been a rising concept for the past several years in materials sciences. This article describes how the bond lability involved in DCB is applied to develop drugs against tropical parasitic diseases such as malaria and bilharziasis. Recently, we showed that some alkoxyamines (typical molecules exhibiting DCB) exhibit <i>in vitro</i> activities against <i>S. mansoni</i> (for A8L, 100% worm mortality in 48 hours at 10 μg ml<sup>-1</sup>) and <i>P. falciparum</i> (for A8L, IC<sub>50</sub> = 270 nM). Here, the combination of enzymatic-physical (solvent effect) activation or of enzymatic-chemical (acetal hydrolysis) activation is used to develop alkoxyamines that show activity against both parasites. The enzymatic step controls the specificity of the drug. Lability ; Schistosoma mansoni ; Plasmodium falciparum ; Covalent bond ; Peptide ; Chemistry ; Biology ; Malaria ; Schistosomiasis ; Biochemistry ; Organic chemistry ; Immunology ; Helminths Chemical Reaction Mechanisms ; Synthesis and Characterization of Heterocyclic Compounds ; Cholinesterase and Neurodegenerative Diseases
Authors: Seyed‐Mola Khatami | Mehdi Khalaj | Maryam Zarandi | Taha Zeynali | Ashraf Sadat Shahvelayati
Source: Scientific Reports (article, 2024-10-29)
Field: Chemistry — Organic Chemistry

Synthesis of furan-2-ones and spiro[furan-2,3ʹ-indoline] derivatives using polyether sulfone sulfamic acid catalysis Polyether sulfone sulfamic acid (PES-NHSO<sub>3</sub>H) was prepared by simple sulfonation of a modified polyether sulfone. The number of acidic sites (SO<sub>3</sub>H) was determined to be 4.23 mmol H<sup>+</sup>/g by acid-base titration and 4.29 mmol H<sup>+</sup>/g by barium sulfate test. PES-NHSO<sub>3</sub>H was used as an efficient acidic catalytic system for the preparation of functionalized furan-2-ones and 2',5-dioxo-5 H-spiro[furan-2,3 ' -indoline]-3-carboxylate derivatives via the three-component reaction of anilines, aldehydes/1-ethylindoline-2,3-dione, and diethyl acetylene dicarboxylate in high yields (85-97%). The effect of polar and non-polar solvents on the productivity of the reaction was investigated. The catalyst was recovered 11 times without losses in catalytic potential. Sulfamic acid ; Furan ; Catalysis ; Chemistry ; Sulfone ; Organic chemistry ; Indoline ; Medicinal chemistry Multicomponent Synthesis of Heterocycles ; Sulfur-Based Synthesis Techniques ; Synthesis of Organic Compounds
Authors: Marco Manenti | Tommaso Villa | Giovanni Macetti | Alessandra Silvani
Source: Organic & Biomolecular Chemistry (article, 2024-01-01)
Field: Chemistry — Organic Chemistry

Alkene carboamination/oxidative denitrogenation of 3-allyl-3-hydrazinylindolin-2-ones: one-pot entry to spirocyclopropyloxindoles A one-pot protocol, consisting of a Pd-catalysed carboamination reaction, followed by <i>N</i>-deprotection and oxidative denitrogenation, has been developed for the synthesis of diversely substituted spirocyclopropyloxindoles, in yields up to 73% and with diastereoselectivity close to 1 : 1. Readily accessible starting materials, mild reaction conditions, an easy to operate one-pot procedure and good functional group tolerance make this transformation a versatile tool for the synthesis of substituted spirocyclopropyloxindoles. This protocol successfully works on the gram-scale and allows access to both diastereoisomers separately. A plausible mechanism was proposed, and a series of post-transformations were performed on the obtained products, showing their remarkable synthetic versatility. Alkene ; Oxidative phosphorylation ; Chemistry ; Organic chemistry ; Catalysis ; Biochemistry Catalytic C–H Functionalization Methods ; Cyclopropane Reaction Mechanisms ; Asymmetric Synthesis and Catalysis
Authors: Fatma Nur Parın
Source: Journal of Innovative Engineering and Natural Science (article, 2024-05-03)
Field: Materials Science — Biomaterials

Mini-review of the bi-component nanofibrous scaffolds and drug delivery applications Drug delivery systems perform to improve the drug's efficacy and heal the affected region. Electrospun nanofibers are strong drug carriers as a scaffold due to their high specific surface area, easy processing, lightweight material. Fibrous scaffolds encapsulating functional bioactive agents are important for drug delivery applications, and they show higher encapsulation efficiency and higher drug loading capacity than various types of carrier materials such as hydrogels, micro/nanobeads, films, conventional fibers, and sponges. In comparison to conventional electrospinning, bi-component electrospinning where drug loading does not occur largely on the surface of the polymer matrix, core-shell nanofibers showed delayed release and a decrease in burst release because the drug was loaded into the core layer. The purpose of this mini-review is to investigate the production and applications of the drug-loaded bi-component nanofibers in structure core-shell, side-by-side, hollow nanofibers, and also emulsion nanofibers using co-axial nozzles. Further, the parameters which influence of these electrospinning process, such as working conditions and polymer properties, as well as drug delivery profile of the resulting nanofibers, have been outlined briefly. The limited clinical studies on the nanofibers have been discussed. Eventually, perspectives on the problems, possibilities, and new approaches for electrospinning advancements have been presented, as well. Nanofiber ; Electrospinning ; Drug delivery ; Materials science ; Nanotechnology ; Polymer ; Scaffold ; Self-healing hydrogels ; Composite material ; Biomedical engineering ; Polymer chemistry Electrospun Nanofibers in Biomedical Applications ; Electrohydrodynamics and Fluid Dynamics ; Advanced Sensor and Energy Harvesting Materials
Authors: Marina Kinzelmann | Nina Fröhlich | Alexander L. Vogel | Milan Kivala | Thomas Drewello
Source: Journal of Mass Spectrometry (article, 2024-08-12)
Field: Chemistry — Organic Chemistry

Tandem mass spectrometry of π‐expanded triphenylamine and <i>N</i>‐heterotriangulene scaffolds: Radical cation versus silver(I) adduct Triphenylamine (TPA) and N-heterotriangulene (N-HTA) scaffolds with up to three oligophenyl extensions are investigated by electrospray ionization (tandem) mass spectrometry (ESI-[MS/]MS). Due to their low oxidation potentials, all molecules readily form radical cations in the electrospray process. The energy-resolved collision-induced dissociation behaviour of the molecular ions is contrasted to that of the silver(I) adducts. Complexation with Ag(I) leads to the expected [1:1] and [2:1] complexes (MAg<sup>+</sup> and M<sub>2</sub>Ag<sup>+</sup>); however, even [1:2] complexes (MAg<sub>2</sub> <sup>2+</sup>) can be detected for molecules with two and three large π-expansions to allow stabilization of two charges. The TPA scaffolds decompose only at high collision energies through the loss of peripheral tert-butyl groups. A general mechanism for this is proposed commencing with a methyl loss and followed by the release of isobutene and butyl radical moieties. The N-HTA-based scaffolds are considerably less stable and molecular ions fragment at low collision energies. This is caused by the facile loss of methyl radicals from the dimethylmethylene-bridged triangulene core. In contrast, complexation with Ag<sup>+</sup> leads to a dramatic stabilization. Most interestingly, dissociation eventually proceeds via the loss of neutral AgCH<sub>3</sub>, which is indicative of strong bidentate, tweezer-like bonding of Ag<sup>+</sup> to the molecules. Chemistry ; Adduct ; Tandem mass spectrometry ; Dissociation (chemistry) ; Triphenylamine ; Electrospray ionization ; Mass spectrometry ; Molecule ; Collision-induced dissociation ; Tandem ; Radical ion ; Radical ; Photochemistry ; Electrospray ; Ion ; Organic chemistry ; Chromatography Synthesis and Properties of Aromatic Compounds ; Porphyrin and Phthalocyanine Chemistry ; Luminescence and Fluorescent Materials
Authors: S. Anand
Source: Orbital - The Electronic Journal of Chemistry (article, 2024-09-27)
Field: Chemistry — Organic Chemistry

Novel Piperidone Hydrazine Carbodithioate Derivative: Synthesis, In Silico Drug-Likeness Analysis and Anticancer Properties An efficient synthesis of a novel compound of hydrazine carbodithioate derivative of piperidone, (E)-methyl-2-(3-methyl-2,6-diphenylpiperidin-4-ylidene)hydrazinecarbodithioate (1), was performed using methyl dithiocarbazinate and 3-methyl-2,6-diphenylpiperidin-4-one as the starting materials. The reaction was carried out in an acidic medium using methanol as a solvent. The novel compound was characterized by FTIR, Mass, and NMR spectral techniques. The hydrazine carbodithioate derivative (1) was then tested for its anticancer activity against the liver cancer cell line, Hep G2, using the MTT assay. The IC50 values of the newly synthesized compound were found to be 34.33 ± 0.79 µM (24 hours) and 27.64 ± 1.42 µM (48 hours). The in vitro antitumor studies demonstrated that the novel compound (1) exhibited good inhibitory activity against the Hep G2 cancer cells. Furthermore, in silico properties such as lipophilicity, water solubility, pharmacokinetic properties, drug likeness, and medicinal chemistry were analyzed using the SwissADME tool. Derivative (finance) ; In silico ; Anticancer drug ; Chemistry ; Hydrazine (antidepressant) ; Drug ; Pharmacology ; Combinatorial chemistry ; Stereochemistry ; Biology ; Biochemistry Organometallic Compounds Synthesis and Characterization ; Synthesis and biological activity ; Metal complexes synthesis and properties