jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Lucas Rannier Melo de Andrade | Larissa F. dos Santos | Débora S. Pires | Erika Pontes Machado | Marco António Utrera Martines | Maria Lı́gia Rodrigues Macedo | Teófilo Fernando Mazon Cardoso | Patrícia Severino | Eliana B. Souto | Nájla Mohamad Kassab
Source: Pharmaceuticals (article, 2024-09-17)
Field: Chemistry — Spectroscopy

A Newly Validated HPLC-DAD Method for the Determination of Ricinoleic Acid (RA) in PLGA Nanocapsules The assessment of ricinoleic acid (RA) incorporated into polymeric nanoparticles is a challenge that has not yet been explored. This bioactive compound, the main component of castor oil, has attracted attention in the pharmaceutical field for its valuable anti-inflammatory, antifungal, and antimicrobial properties. This work aims to develop a new and simple analytical method using high-performance liquid chromatography with diode-array detection (HPLC-DAD) for the identification and quantification of ricinoleic acid, with potential applicability in several other complex systems. The method was validated through analytical parameters, such as linearity, limit of detection and quantification, accuracy, precision, selectivity, and robustness. The physicochemical properties of the nanocapsules were characterized by dynamic light scattering (DLS) to determine their hydrodynamic mean diameter, polydispersity index (PDI), and zeta potential (ZP), via transmission electron microscopy (TEM) and quantifying the encapsulation efficiency. The proposed analytical method utilized a mobile phase consisting of a 65:35 ratio of acetonitrile to water, acidified with 1.5% phosphoric acid. It successfully depicted a symmetric peak of ricinoleic acid (retention time of 7.5 min) for both the standard and the RA present in the polymeric nanoparticles, enabling the quantification of the drug loaded into the nanocapsules. The nanocapsules containing ricinoleic acid (RA) exhibited an approximate size ranging from 309 nm to 441 nm, a PDI lower than 0.2, ζ values of approximately -30 mV, and high encapsulation efficiency (~99%). Overall, the developed HPLC-DAD procedure provides adequate confidence for the identification and quantification of ricinoleic acid in PLGA nanocapsules and other complex matrices. Ricinoleic acid ; Nanocapsules ; PLGA ; Chromatography ; Chemistry ; Materials science ; Nanotechnology ; Organic chemistry ; Biochemistry Analytical Chemistry and Chromatography ; Analytical Chemistry and Sensors ; Protein Interaction Studies and Fluorescence Analysis
Authors: Remzi Gürfidan | Zekeriya AKÇAY
Source: International Journal of Intelligent Systems and Applications (article, 2024-10-01)
Field: Chemistry — Analytical Chemistry

Real-time Deep Learning Based Mobile Application for Detecting Edible Fungi: Mushapp Mushroom consumption and wild mushroom gathering are increasing in our country and in the world. Mushroom poisoning has an important place in food poisoning cases. Mushroom poisoning accounts for approximately 7% of poisoning cases in adults. Mushroom collection and consumption is common in many regions of our country. In this study, a deep learning based mobile application was developed to reduce the incidence of mushroom poisoning by taking a photo of a mushroom and determining the type and toxicity of the mushroom from the photo. This mobile application is called MushAPP. In the first phase of the study, 5150 mushroom images of 20 mushroom species were used to create the dataset. The dataset was then pre-processed and converted into a format that can be used by the deep learning algorithm. The mobile application side of the project was developed in Android Studio IDE environment. An artificial intelligence model was integrated into the designed mobile application. In the application, the type and toxicity status of the mushroom viewed from the mobile device camera are determined and presented to the user. The research findings were analyzed and it was determined that the accuracy rate of the application in detecting the mushroom species was 99.8%. Computer science ; Deep learning ; Artificial intelligence ; Fungal growth ; Real-time computing ; Botany ; Biology Spectroscopy and Chemometric Analyses
Authors: Thirupathi Damera | Sambhani Naga Gayatri | Ramakanth Pagadala | Venugopal Abbu | Kishor Palle | Kumaraswamy Gullapelli
Source: ChemistrySelect (review, 2024-09-09)
Field: Chemistry — Organic Chemistry

Metal‐Supported Heterogeneous Catalysts for the Synthesis of Nitrogen‐Containing Heterocycles: A Comprehensive Review Abstract The use of metals in the preparation of heterocycles has become increasingly popular due to several key advantages of metals as catalysts. These include recycling capability, eco‐friendliness, simplicity of catalyst preparation and separation, longer lifespan, abundance, and higher yields. As a result of their novel applications in organic, inorganic, medicinal, industrial, polymer chemistry, material sciences, nanotechnology, and biological processes, the utilization of nitrogen‐containing heterocycles has rapidly increased in recent years. Various nitrogen‐containing organic moieties are used in therapeutic processes to enhance effectiveness against several bacterial and viral diseases. This review covers the preparation of imidazoles, triazoles, tetrazoles, pyridine derivatives, azo compounds, pyrimidines, quinoxalines, and quinolines using metals as heterogeneous catalysts. It provides an overview of current methodologies for metal‐assisted heterogeneous catalytic reactions, including product yield, operating temperature, and solvents, among other factors. Heterogeneous catalyst‐mediated organic synthetic reactions offer several advantages, particularly in medicinal chemistry, pharmaceuticals, and industrial applications, by reducing time and energy consumption. This review emphasizes recent advancements in the fabrication of nitrogen heterocycles utilizing heterogeneous catalysts, taking into account various economic, eco‐friendly, and user‐friendly considerations. Additionally, it discusses the benefits, reaction conditions, and yields reported in the literature over the past six years. Catalysis ; Metal ; Nitrogen ; Heterogeneous catalysis ; Chemistry ; Environmental science ; Materials science ; Environmental chemistry ; Organic chemistry Nanomaterials for catalytic reactions ; Multicomponent Synthesis of Heterocycles ; Synthesis of Tetrazole Derivatives
Authors: Silvia Cattani | Neeraj Kumar Pandit | Michele Buccio | Davide Balestri | Lutz Ackermann | Gianpiero Cera
Source: Angewandte Chemie (article, 2024-05-24)
Field: Chemistry — Organic Chemistry

Iron‐Catalyzed C−H Alkylation/Ring Opening with Vinylbenzofurans Enabled by Triazoles Abstract We report an unprecedented iron‐catalyzed C−H annulation using readily available 2‐vinylbenzofurans as the reaction pattern. The redox‐neutral strategy, based on cheap, non‐toxic, and earth‐abundant iron catalysts, exploits triazole assistance to promote a cascade C−H alkylation, benzofuran ring‐opening and insertion into a Fe−N bond, to form highly functionalized isoquinolones. Detailed mechanistic studies supported by DFT calculations fully disclosed the manifold of the iron catalysis. Annulation ; Catalysis ; Alkylation ; Chemistry ; Ring (chemistry) ; Benzofuran ; Combinatorial chemistry ; Triazole ; Redox ; Stereochemistry ; Organic chemistry Catalytic C–H Functionalization Methods ; Asymmetric Hydrogenation and Catalysis ; Synthesis and Catalytic Reactions
Authors: Malkhey Verma | Nate Hoxie | John Janiszewski | Charles Bonney | Matthew D. Hall | Sam Michael | Tom Covey | Jonathan H. Shrimp
Source: SLAS TECHNOLOGY (article, 2024-12-01)
Field: Chemistry — Spectroscopy

Notes on AEMS methods development for high throughput experimentation in drug discovery Drug discovery ; Throughput ; Computer science ; Data science ; Bioinformatics ; Operating system ; Biology Mass Spectrometry Techniques and Applications ; Analytical Chemistry and Chromatography ; Protein purification and stability
Authors: Huilong Zhu | Dingcheng Sun | Shengxiang Zhang | Junning Chen | Zhou Xu
Source: Chemistry - A European Journal (article, 2024-07-22)
Field: Chemistry — Organic Chemistry

Rhodium‐Catalyzed Pyridylation of Alkynamides with Pyridylboronic Acids: A Route to Functionalized Enamides The catalytic direct hydroarylation of alkynamides is a highly efficient approach for accessing functionalized trisubstituted arylalkenes with amide groups. Herein, we report a rhodium-catalyzed pyridylation of alkynamides with pyridylboronic acids, producing a variety of primary, secondary, and tertiary enamides with high yields (up to 94 %). This reaction demonstrates broad tolerance towards various alkyl and aryl functional groups, providing convenient access to a diverse array of alkenylpyridine derivatives. To demonstrate potential applications in late-stage hydropyridylation, we synthesized α,β-unsaturated ketones, aldehydes, and esters with high yields from the pyridylation product of Weinreb amides. This indirect expansion of the substrate scope enhances the practicality of this strategy. Additionally, the α,β-unsaturated ketone obtained can be further reduced to yield a chiral alcohol with a 99 % ee, further demonstrating the versatility and potential utility of this approach. Rhodium ; Catalysis ; Chemistry ; Combinatorial chemistry ; Organic chemistry Catalytic C–H Functionalization Methods ; Cyclopropane Reaction Mechanisms ; Click Chemistry and Applications
Authors: Zhengwei Ding | Zhijun Wang | Yingying Wang | Xicheng Wang | Yuanji Xue | Ming Xu | Hailong Zhang | Liang Xu | Pengfei Li
Source: Angewandte Chemie (article, 2024-06-26)
Field: Chemistry — Organic Chemistry

Regio‐ and Diastereoselective Synthesis of Polysubstituted Piperidines Enabled by Boronyl Radical‐Catalyzed (4+2) Cycloaddition Abstract Piperidines are widely present in small molecule drugs and natural products. Despite many methods have been developed for their synthesis, new approaches to polysubstituted piperidines are highly desirable. This work presents a radical (4+2) cycloaddition reaction for synthesis of piperidines featuring dense substituents at 3,4,5‐positions that are not readily accessible by known methods. Using commercially available diboron(4) compounds and 4‐phenylpyridine as the catalyst precursors, the boronyl radical‐catalyzed cycloaddition between 3‐aroyl azetidines and various alkenes, including previously unreactive 1,2‐di‐, tri‐, and tetrasubstituted alkenes, has delivered the polysubstituted piperidines in generally high yield and diastereoselectivity. The reaction also features high modularity, atom economy, broad substrate scope, metal‐free conditions, simple catalysts and operation. The utilization of the products has been demonstrated by selective transformations. A plausible mechanism, with the ring‐opening of azetidine as the rate‐limiting step, has been proposed based on the experimental and computational results. Cycloaddition ; Chemistry ; Catalysis ; Combinatorial chemistry ; Organic chemistry Catalytic C–H Functionalization Methods ; Radical Photochemical Reactions ; Cyclopropane Reaction Mechanisms
Authors: Sarangerel Oidovsambuu | Tuul Tsagaantsooj | Bekh-Ochir Davaapurev | Nomin Myagmar | Indra Batjikh | Saruul Erdenebileg | Orgilkhatan Munkhuu | Odgerel Oidovsambuu | Javzan Batkhuu
Source: Mongolian Journal of Chemistry (article, 2024-03-27)
Field: Chemistry — Analytical Chemistry

Cytotoxicity screening of 114 Mongolian plant extracts on liver, colon, breast, and cervix cancer cell lines A total of 114 Mongolian plant species were subjected to cytotoxicity screening against liver (HepG2), colon (HCT116), breast (MCF7), and cervical (HeLa) cancer cell lines. Among them, ethanolic extracts of Androsace incana, Artemisia rutifolia, Saussurea amara, and Inula salsoloides exhibited remarkable cytotoxicity, with IC50 values below 1.5 μg/mL against at least 2 tested cell lines when treated for 48 hours. Erysimum flavum, Juniperus sibirica, and Stellaria dichotoma demonstrated selective cytotoxicity against specific cancer cell lines. Extracts from 23 plant species, such as Artemisia xerophytica, Ajania trifida, Melandrium brachypetalum, Brachanthemum mongolicum, and Rhinanthus songaricus, showed moderate toxicity. Further research on the phytochemicals and biological activities of these species is crucial for a deeper understanding and potential applications. These screening results of the cytotoxic effects of numerous Mongolian plants could establish a foundational dataset for subsequent comprehensive studies on the screened plants. Cytotoxicity ; Cervix ; Oncology ; Medicine ; Cancer research ; Colorectal cancer ; Liver cancer ; Breast cancer ; Cancer ; Internal medicine ; Traditional medicine ; Gynecology ; Biology ; In vitro ; Genetics Chromatography in Natural Products ; Natural product bioactivities and synthesis ; Medicinal plant effects and applications
Authors: Robert Cavanagh | Saif Baquain | Cameron Alexander | Oren A. Scherman | Ruman Rahman
Source: RSC Pharmaceutics (article, 2024-01-01)
Field: Materials Science — Biomaterials

Supramolecular hydrogels enable co-delivery of chemotherapeutics with synergistic efficacy against patient-derived glioblastoma cells and spheroids Drug combinations have been shown to be highly effective in many cancer therapies but the ratios of the individual drugs must be adjusted carefully and formulated appropriately to ensure synergistic action. Spheroid ; Glioblastoma ; Self-healing hydrogels ; Supramolecular chemistry ; Drug delivery ; Site of action ; Drug ; Cancer cell ; Chemistry ; Pharmacology ; Cancer ; Cancer research ; Medicine ; Internal medicine ; Biochemistry ; In vitro ; Crystallography ; Organic chemistry Nanoparticle-Based Drug Delivery ; Nanoplatforms for cancer theranostics ; Supramolecular Self-Assembly in Materials
Authors: Valery M. Dembitsky
Source: Preprints.org (preprint, 2024-04-23)
Field: Chemistry — Organic Chemistry

Highly Oxygenated Cyclobutane Ring in Biomolecules: Insights into Structure and Activity This review explores the unique structural and functional characteristics of natural products featuring highly oxygenated cyclobutane rings, with a specific focus on oxetane and 1,2-dioxetane motifs. It presents the structures and biological activities of compounds containing these rings, highlighting their contribution to molecular stability and pharmacological potency. Through detailed case studies and recent research findings, it has been demonstrated that these oxygen-rich rings enhance the molecular diversity and biological efficacy of natural products, potentially offering new avenues for drug development. Notably, these compounds are predominantly synthesized by microorganisms and can also be found in extracts from fungi, plants, and certain marine invertebrates. Compounds with oxetane and 1,2-dioxetane rings are primarily noted for their strong antineoplastic properties, among other biological activities. In contrast, most 1,2-dioxetanes exhibit potent antiprotozoal effects. It is important to note that 1,2-dioxetanes often serve as intermediate products in oxidation reactions, characterized by their instability and propensity to decompose into new compounds. Cyclobutane ; Biomolecule ; Ring (chemistry) ; Chemistry ; Nanotechnology ; Materials science ; Organic chemistry ; Biochemistry Organic Chemistry Cycloaddition Reactions ; Eicosanoids and Hypertension Pharmacology ; Cancer, Hypoxia, and Metabolism
Authors: Aliona Pintea | Andrei Ciursin | Roman Rusnac | Aurélian Gulea
Source: Studia Universitatis Moldaviae Seria Științe ale Naturii (article, 2024-05-01)
Field: Chemistry — Organic Chemistry

Coordination compounds of Cu(II) with n-hexyl-2-[(pyridin-2-yl)methylidene]hydrazine-1-carbothioamide: design, synthesis, evaluation of antimicrobial and antifungal properties The development of antibiotic resistance, new pandemics and the rise of cancer cases are among the main challenges for modern society. Solving these problems is directly linked to the synthesis of new substances with the necessary biological effects. A big perspective presents the class of substances called thiosemicarbazones. Their representatives are already used in the pharmaceutical industry, for example Ambazone or Triapine. In general, thiosemicarbazones exhibit a wide range of useful biological activities, including antibacterial, antifungal and anticancer. It is known that coordination of thiosemicarbazones in many cases leads to enhanced biological activity. In this work, 5 copper (II) coordinative compounds based on a thiosemicarbazone have been synthesized. Antimicrobial and antifungal properties of the synthesized substances were evaluated. Antifungal ; Antimicrobial ; Hydrazine (antidepressant) ; Chemistry ; Combinatorial chemistry ; Organic chemistry ; Microbiology ; Biology ; Biochemistry Organometallic Compounds Synthesis and Characterization ; Synthesis and Characterization of Heterocyclic Compounds ; Synthesis and biological activity
Authors: Cheng Wang | Jiaoyang Pan | Shaoqing Chen | Lin Qiu | Huaanzi Hu | Li Ji | Jianhao Wang | W. Liu | Xinye Ni
Source: International Journal of Nanomedicine (article, 2024-05-01)
Field: Materials Science — Biomaterials

Polyvinylpyrrolidone Assisted One-Pot Synthesis of Size-Tunable Cocktail Nanodrug for Multifunctional Combat of Cancer In summary, Cur-Dox ND might be a promising ND for better cancer therapy. Polyvinylpyrrolidone ; Materials science ; Cancer ; Nanotechnology ; Medicine ; Polymer chemistry Nanoparticle-Based Drug Delivery ; Graphene and Nanomaterials Applications ; Nanoplatforms for cancer theranostics
Authors: Shawana Ahmad | Julien Eng | Thomas J. Penfold
Source: The Journal of Physical Chemistry A (article, 2024-09-17)
Field: Materials Science — Materials Chemistry

Conformational Control of Donor–Acceptor Molecules Using Non-covalent Interactions Controlling the architecture of organic molecules is an important aspect in tuning the functional properties of components in organic electronics. For purely organic thermally activated delayed fluorescence (TADF) molecules, design is focused upon orthogonality orientated donor and acceptor units. In these systems, the rotational dynamics around the donor and acceptor bond has been shown to be critical for activating TADF; however, too much conformational freedom can increase the non-radiative rate, leading to a large energy dispersion of the emitting states and conformers, which do not exhibit TADF. To date, control of the motion around the D-A bond has focused upon steric hindrance. In this work, we computationally investigate eight proposed donor-acceptor molecules, exhibiting a B-N bond between the donor and acceptor. We compare the effect of steric hindrance and noncovalent interactions, achieved using oxygen (sulfur) boron heteroatom interactions, in exerting fine conformational control of the excited state dynamics. This work reveals the potential for judiciously chosen noncovalent interactions to strongly influence the functional properties of TADF emitters, including the accessible conformers and the energy dispersion associated with the charge transfer states. Covalent bond ; Acceptor ; Molecule ; Chemistry ; Physics ; Organic chemistry Luminescence and Fluorescent Materials ; Molecular Sensors and Ion Detection ; Porphyrin and Phthalocyanine Chemistry
Authors: Bojidarka Ivanova
Source: Crystals (article, 2024-10-18)
Field: Chemistry — Inorganic Chemistry

Crystallographic and Optical Spectroscopic Study of Metal–Organic 2D Polymeric Crystals of Silver(I)– and Zinc(II)–Squarates Metal–organic framework materials, as innovative functional materials for nonlinear optical technologies, feature linear and nonlinear optical responses, such as a laser damage threshold, outstanding mechanical properties, thermal stability, and optical transparency. Their non-centrosymmetric crystal structure induces a higher-order nonlinear optical response, which guarantees technological applications. ZnII– and AgI–squarate complexes are attractive templates for these purposes due to their good crystal growth, optical transparency, high thermal stability, etc. However, the space group type of the catena-((μ2-squarato)-tetra-aqua-zinc(II)) complex ([Zn(C4O4)(H2O)4]) is debatable, (1) showing centro- and non-centrosymmetric monoclinic C2/c and Cc phases. The same is valid for the catena-((μ3-squarato)-(μ2-aqua)-silver(I)) complex (Ag2C4O4), (2) exhibiting, so far, only a C2/c phase. This study is the first to report new crystallographic data on (1) and (2) re-determined at different temperatures (293(2) and 300(2)K) and the non-centrosymmetric Cc phase of (2), having different numbers of molecules per unit cell compared with the C2/c phase. There are high-resolution crystallographic measurements of single crystals, experimental electronic absorption, and vibrational spectroscopic data, together with ultra-high-resolution mass spectrometric ones. The experimental results are supported for theoretical optical and nonlinear optical properties obtained via high-accuracy static computational methods and molecular dynamics, using density functional theory as well as chemometrics. Zinc ; Metal ; Materials science ; Crystallography ; Inorganic chemistry ; Chemistry ; Metallurgy Metal-Organic Frameworks: Synthesis and Applications ; Nonlinear Optical Materials Research
Authors: Thibault Cauwenbergh | Steven Ballet | Charlotte Martin
Source: Materials Today Bio (review, 2024-12-25)
Field: Materials Science — Biomaterials

Peptide hydrogel-drug conjugates for tailored disease treatment Efficacy of therapeutic drugs is oftentimes limited in time by their low metabolic stability and rapid clearance mechanisms. Peptide hydrogels have been used for the physical encapsulation of a vast number of drugs in the treatment of many different disease states, thereby effectively prolonging activity profiles of these drugs. However, consistent drug loading and release is generally lacking, while the delivery of hydrophobic drugs remains problematic. Many of these shortcomings can be addressed by covalently attaching the drug to the hydrogelator, thereby creating hydrogel-drug conjugates. Their easy synthesis and functionalization, alongside their biocompatibility, makes peptide hydrogels particularly fit for this purpose. Release can readily be tuned depending on the choice of linker connecting the drug to the hydrogelator, where it can be specifically directed towards the site of action, which limits undesired side effects. By attaching appropriate targeting motifs, additional site-selectivity can be obtained. This review provides an overview of the main principles applied in the development of peptide-based hydrogel-drug conjugates, illustrated with a selection of representative examples from literature. Drug ; Pharmacology ; Peptide ; Conjugate ; Medicine ; Chemistry ; Biochemistry Supramolecular Self-Assembly in Materials ; Graphene and Nanomaterials Applications ; Nanoparticle-Based Drug Delivery