jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Maged W. Helmy | Mohamed Youssef | Imane Yamari | Alaa Amr | Farouzia I. Moussa | Abeer El Wakil | Samir Chtita | Lamia M. El‐Samad | Mohamed A. Hassan
Source: Scientific Reports (article, 2024-11-07)
Field: Materials Science — Biomaterials

Repurposing of sericin combined with dactolisib or vitamin D to combat non-small lung cancer cells through computational and biological investigations This study aims to repurpose sericin in combating non-small lung cancer cells (A549 and H460) by combining it with dactolisib or vitamin D to reduce the dose of dactolisib and boost the anticancer effectiveness of dactolisib and vitamin D. Therefore, the binding affinities of individual and combined drugs were examined using in silico and protein-protein interaction studies, targeting NF-κB, Cyclin D1, p-AKT, and VEGF1 proteins. The findings manifested remarkable affinities for combinatorial drugs compared to individual compounds. To substantiate these findings, the combined IC<sub>50</sub> for each combination (sericin + dactolisib and sericin + vitamin D) were determined, reporting 31.9 and 41.8 µg/ml, respectively, against A549 cells and 47.9 and 55.3 µg/ml, respectively, against H460 cells. Furthermore, combination indices were assessed to lower the doses of each drug. Interestingly, in vitro results exhibited marked diminutions in NF-κB, Cyclin D1, p-AKT, and VEGF1 after treatment with sericin + dactolisib and sericin + vitamin D compared to control lung cancer cells and those treated with a single drug. Moreover, A549 and H460 cells treated with both combinations demonstrated augmented caspase-3 levels, implying substantial apoptotic activity. Altogether, these results accentuated the prospective implementation of sericin in combination with dactolisib and vitamin D at low doses to preclude lung cancer cell proliferation. Repurposing ; Sericin ; Cancer ; Autophagy ; Vitamin D and neurology ; Lung ; Medicine ; Computational biology ; Bioinformatics ; Computer science ; Cancer research ; Biology ; Pathology ; Internal medicine ; Biochemistry ; Apoptosis ; Alternative medicine ; Ecology Silk-based biomaterials and applications ; Antimicrobial Peptides and Activities ; Protein Hydrolysis and Bioactive Peptides
Authors: Divya Chouhan | Poulami Dutta | D. Dutta | Ankita Dutta | Anoop Kumar | Palash Mandal | Chandrani Choudhuri | Piyush Mathur
Source: Phytopathology Research (article, 2024-08-09)
Field: Materials Science — Materials Chemistry

Effect of silver nanochitosan on control of seed-borne pathogens and maintaining seed quality of wheat Abstract Seeds, considered as the foundation of agriculture, are invaded by a broad spectrum of seed-borne pathogens. The current study aimed to control seed-borne fungal pathogens of wheat, Aspergillus flavus and A. niger , by using Ag + nanochitosan (Ag-NC) for nano-priming of seeds and enhancing seed quality. Nanochitosan (NC) and Ag-NC were synthesized using the gelation method and characterized by UV–vis spectrophotometry, FESEM, EDXS, and HRTEM. NC and Ag-NC showed irregular surface topography with an average particle size of 275 and 325 nm, respectively. Antifungal activity of both the nanoparticles at 0.1, 0.2, 0.3, 0.4, and 0.5 mg/mL revealed that Ag-NC at 0.5 mg/mL has completely terminated the mycelial growth of both pathogens. Malonaldehyde content increased to 77.77% in A. flavus and 82.66% in A. niger when exposed to 0.5 mg/mL Ag-NC. High-intensity fluorescence due to oxidative stress was observed in Ag-NC-treated pathogens. Ultra-structural changes in Ag-NC treated pathogenic spores under SEM displayed pronounced membrane damages. Wheat seeds were nano-primed with NC and Ag-NC at 0.5 mg/mL, and fungal load was examined to evaluate the mitigation of pathogenic stress and its effect on seedling growth promotion activity. Ag-NC priming reduced the fungal load and allowed successful seed germination. Ag-NC priming increased the albumin, gliadin, gluten, and glutenin content along with total phenol, reducing sugar and starch levels. Ag-NC priming increased the overall protein levels traced through SDS-PAGE. Seed priming with Ag-NC promotes seed germination, mean germination time, stress tolerance index, vigour, etc. NC and Ag-NC at 0.5 mg/mL showed no cytotoxic effect on the Human Embryonic Kidney (HEK293) cell line that ensures the nanoparticles are non-toxic. Thus, the synthesized nanoparticles exhibit a dual role in antifungal activity and plant growth promotion. Quality (philosophy) ; Biology ; Horticulture ; Agronomy ; Physics Nanoparticles: synthesis and applications ; Nanocomposite Films for Food Packaging ; Medical and Biological Ozone Research
Authors: Sergio Bessa‐Jambrina | Anna Marlés‐Torres | Cristóbal Galán‐Rodríguez
Source: Separation Science Plus (article, 2024-02-02)
Field: Chemistry — Spectroscopy

Ultra‐high‐performance liquid chromatography‐tandem mass spectrometry analytical method for the determination of nitrosamine drug substance‐related impurity in sitagliptin base and salts Abstract A reversed‐phase ultra‐high‐performance liquid chromatography‐tandem mass spectrometry method is presented for the quantification of the mutagenic impurity 7‐nitroso‐3‐(trifluoromethyl)‐5,6,7,8‐tetrahydro‐[1,2,4]triazolo[4,3‐a]pyrazine found in three sitagliptin drug substances (sitagliptin base [SG], sitagliptin hydrochloride monohydrate [SG HCl{H}] salt, and sitagliptin phosphate monohydrate [SG P{H}] salt). A simple and highly sensitive method was developed for SG, SG HCl(H) salt, and SG P(H) salt. Sample preparation was adapted to each product considering solubility, sensitivity, and accuracy issues. Chromatographic separation was achieved using an Acquity HSS T3 column (3.0 × 100 mm, 1.8 μm) and a mobile phase consisting of formic acid 0.1% in water combined with methanol. Detection and quantification of the impurity were carried out using triple quadrupole mass spectrometry detection with electrospray ionization in the multiple reaction monitoring mode. The limit of detection and limit of quantification was found to be 0.1–0.3 and 10 ppb, respectively. The accuracy and precision of the method were satisfactorily determined with recovery values between 74.1% and 119.4%. Linearity is demonstrated in the range of 10 and 2000 ppb with regression coefficients (R) within the range of 0.9918–0.9972. The method is currently used for the analysis of the mutagenic impurity in the three‐drug substances in the Moehs Group. Chromatography ; Chemistry ; Impurity ; Mass spectrometry ; Liquid chromatography–mass spectrometry ; Tandem mass spectrometry ; High-performance liquid chromatography ; Tandem ; Drug ; Sitagliptin ; Base (topology) ; Analytical Chemistry (journal) ; Materials science ; Organic chemistry ; Pharmacology ; Medicine ; Internal medicine Mass Spectrometry Techniques and Applications ; Pharmacological Effects and Assays ; Analytical Chemistry and Chromatography
Authors: Mohammad Mahboob Alam
Source: Journal of Umm Al-Qura University for Applied Sciences (article, 2024-02-19)
Field: Chemistry — Organic Chemistry

New 1,2,4-triazole based eugenol derivatives as antiCOX-2 and anticancer agents Eugenol ; Chemistry ; Pharmacology ; Docking (animal) ; In silico ; Carcinogenesis ; Angiogenesis ; Doxorubicin ; Carcinogen ; Cytotoxicity ; Cancer research ; Biochemistry ; Medicine ; Chemotherapy ; In vitro ; Internal medicine Synthesis and biological activity ; Click Chemistry and Applications ; Inflammatory mediators and NSAID effects
Authors: Niamh Mac Fhionnlaoich | Jacek Żegliński | Melba Simon | Barbara Wood | Sharon Davin | Brian Glennon
Source: Process Safety and Environmental Protection (article, 2024-07-24)
Field: Materials Science — Materials Chemistry

A hybrid approach to aqueous solubility prediction using COSMO-RS and machine learning Solubility ; Aqueous solution ; Computer science ; Machine learning ; Chemistry ; Artificial intelligence ; Process engineering ; Environmental science ; Engineering ; Organic chemistry Crystallization and Solubility Studies ; Analytical Chemistry and Chromatography ; Process Optimization and Integration
Authors: Bohan Yin | Jiareng Chen | Guangli Xiang | Zhejun Xu | Mo Yang | Siu Hong Dexter Wong
Source: Biosensors and Bioelectronics (article, 2024-12-14)
Field: Materials Science — Materials Chemistry

Multiscale and stimuli-responsive biosensing in biomedical applications: Emerging biomaterials based on aggregation-induced emission luminogens Biosensor ; Nanotechnology ; Aggregation-induced emission ; Materials science ; Chemistry ; Physics ; Fluorescence Luminescence and Fluorescent Materials ; Supramolecular Self-Assembly in Materials ; Molecular Sensors and Ion Detection
Authors: Luciana Cicco | Sara Urselli | Claudia Favia | Filippo Maria Perna | Paola Vitale | Vito Capriati
Source: European Journal of Organic Chemistry (article, 2024-04-22)
Field: Chemistry — Inorganic Chemistry

Iron‐Based Deep Eutectic Solvents: Key Players for Amide and Sulfonamide Synthesis and Alcohol Oxidation Abstract A sustainable protocol has been devised for the oxidation of activated secondary alcohols to their corresponding carbonyl compounds, as well as their utilization as selective mono‐alkylating reagents for both amide and arylsulfonamide derivatives. These reactions proceed smoothly and in good yields (up to 98 %) when conducted in Fe‐based deep eutectic solvents (DESs), which serve dual roles as solvents and catalysts. Operating under mild (40 °C) and aerobic conditions, these transformations are completed within a 4 h time frame. A pharmacologically relevant amide derivative, specifically a PMRT1 inhibitor, has also been successfully synthesized on a 3 g‐scale utilizing a reusable FeCl 3 ⋅ 6H 2 O/glycerol Lewis acidic DES. Chemistry ; Amide ; Sulfonamide ; Eutectic system ; Alcohol ; Alcohol oxidation ; Organic chemistry ; Combinatorial chemistry ; Alloy Asymmetric Hydrogenation and Catalysis ; Chemical Synthesis and Reactions ; Nanomaterials for catalytic reactions
Authors: Paulo Henrique Fonseca do Carmo | Anna Carolina Pinheiro Lage | Maíra Terra Garcia | Newton Soares da Silva | Daniel Assis Santos | Eleftherios Mylonakis | Juliana Campos Junqueira
Source: Virulence (article, 2024-10-19)
Field: Materials Science — Materials Chemistry

Resveratrol-coated gold nanorods produced by green synthesis with activity against <i>Candida albicans</i> <i>Candida albicans</i> is an opportunistic yeast capable of causing a wide range of mucosal, cutaneous, and systemic infections. However, therapeutic strategies are limited to a few antifungal agents. Inorganic nanoparticles have been investigated as carrier systems for antifungals as potential new treatments. In this study, we focused on the antifungal activity of gold nanorods, a specific rod-shaped gold nanoparticle, produced by green synthesis using resveratrol as a metal-reducing agent. The synthesis method resulted in stable control nanoparticles (AuNp) and resveratrol-coated gold nanoparticles (AuNpRSV) with medium sizes of 32.4 × 15.9 nm for AuNp, and 33.5 × 15.3 nm for AuNpRSV. Both AuNp and AuNpRSV inhibited the <i>C. albicans</i> grown at 2.46 µg/mL, exhibited fungicidal effects at 4.92 µg/mL, and significantly decreased filamentation, biofilm viability, reactive oxygen species production and ergosterol levels of <i>C. albicans</i>. In addition, exposure to AuNpRSV reduced the ability of <i>C. albicans</i> to grow in the presence of cell membrane stressors. Transmission electron microscopy revealed enlargement of the cell wall and retraction of the cell membrane after treatment with AuNp and AuNpRSV. Promisingly, <i>in vivo</i> toxicity analysis demonstrated that both nanoparticles maintained the full viability of <i>Galleria mellonella</i> larvae at 49.20 µg/mL. In conclusion, both gold nanoparticles exhibited antifungal activity; however, these effects were enhanced by AuNpRSV. Altogether, AuNps and AuNpRSVs are potential antifungal agents for the treatment of <i>C. albicans</i> infections. Candida albicans ; Resveratrol ; Biology ; Nanorod ; Microbiology ; Biochemistry ; Nanotechnology ; Materials science Nanoparticles: synthesis and applications ; Advanced Nanomaterials in Catalysis ; Gold and Silver Nanoparticles Synthesis and Applications
Authors: Yi Xia | Juan He | Long Tang | Miao Hu | Jie Zhou | Yao‐Yu Xiao | Zhi‐Chao Jiang | Xue Jiang
Source: Food Chemistry X (article, 2024-02-20)
Field: Materials Science — Materials Chemistry

Multifunctional bimetallic MOF with oxygen vacancy synthesized by microplasma for rapid total antioxidant capacity assessment in agricultural products The assessment of total antioxidant capacity (TAC) is crucial for evaluating overall antioxidant potential, predicting the risk of chronic diseases, guiding dietary and nutritional interventions, and studying the effectiveness of antioxidants. However, achieving rapid TAC assessment with high sensitivity and stability remains a challenge. In this study, Ce/Fe-MOF with abundant oxygen vacancies was synthesized using microplasma for TAC determination. The microplasma synthesis method was rapid (30 min) and cost-effective. The presence of oxygen vacancies and the collaboration between iron and cerium in Ce/Fe-MOF not only enhanced the catalyst's efficiency but also conferred multiple enzyme-like properties: peroxidase-like, oxidase-like, and superoxide dismutase mimetic activities. Consequently, a simple colorimetric assay was established for TAC determination in vegetables and fruits, featuring a short analysis time of 15 min, a good linear range of 5-60 μM, a low detection limit of 1.3 μM and a good recovery of 91 %-107 %. This method holds promise for rapid TAC assessment in agricultural products. Microplasma ; Bimetallic strip ; Cerium ; Detection limit ; Antioxidant capacity ; Superoxide dismutase ; Antioxidant ; Linear range ; Chemistry ; Reactive oxygen species ; Nuclear chemistry ; Materials science ; Catalysis ; Biochemistry ; Chromatography ; Inorganic chemistry ; Plasma Advanced Nanomaterials in Catalysis ; Electrochemical sensors and biosensors ; Carbon and Quantum Dots Applications
Authors: Xueguo Zhang | Wenxuan Bi | Zhenyu Cao | Jian Shen | Baohua Chen
Source: Molecules (review, 2024-11-19)
Field: Chemistry — Organic Chemistry

Recent Developments in the Metal-Catalyzed Synthesis of Nitrogenous Heterocyclic Compounds Metal-catalyzed cyclization reactions have become a powerful and efficient approach for the stereoselective construction of both carbocyclic and heterocyclic ring systems. Transition metal complexes, with their ability to activate and selectively functionalize organic substrates, have revolutionized various areas of synthetic chemistry. This review highlights recent advancements in metal-catalyzed cyclization reactions, especially in the synthesis of nitrogen-containing heterocycles like imidazoles, pyridines, pyrimidines, and indoles. These advancements have significantly impacted fields such as natural product synthesis, pharmaceuticals, functional materials, and organic electronics. Novel catalytic systems, ligand designs, and reaction conditions continue to expand the capabilities of these reactions, driving further the progress made in synthetic organic chemistry. This review provides a comprehensive overview of recent research. Catalysis ; Organic synthesis ; Chemistry ; Natural product ; Combinatorial chemistry ; Nanotechnology ; Ring (chemistry) ; Metal ; Organic chemistry ; Materials science Catalytic C–H Functionalization Methods ; Asymmetric Hydrogenation and Catalysis ; Synthesis and Biological Evaluation
Authors: Francesca M. Ippoliti | Laura G. Wonilowicz | Nathan J. Adamson | Evan R. Darzi | Joyann S. Donaldson | Daniel J. Nasrallah | Milauni M. Mehta | Andrew V. Kelleghan | K. N. Houk | Neil K. Garg
Source: Angewandte Chemie International Edition (article, 2024-05-02)
Field: Chemistry — Organic Chemistry

Total Synthesis of Lissodendoric Acid A We describe a full account of our synthetic strategy leading to the first total synthesis of the manzamine alkaloid lissodendoric acid A . These efforts demonstrate that strained cyclic allenes are valuable synthetic building blocks and can be employed efficiently in total synthesis. Total synthesis ; Alkaloid ; Chemistry ; Stereochemistry Chemical synthesis and alkaloids ; Alkaloids: synthesis and pharmacology ; Marine Sponges and Natural Products
Authors: Jiefang He | Wen‐Wen Yang | Wenxuan Quan | Y F Yang | Zhengwei Zhang | Qingying Luo
Source: RSC Advances (review, 2024-01-01)
Field: Materials Science — Materials Chemistry

Application of rare earth elements in dual-modality molecular probes The unique 4f subshell electronic structure of rare earth elements endows them with exceptional properties in electrical, magnetic, and optical domains. These properties include prolonged fluorescence lifetimes, large Stokes shifts, distinctive spectral bands, and strong resistance to photobleaching, making them ideal for the synthesis of molecular probes. Each imaging technique possesses unique advantages and specific applicabilities but also inherent limitations due to its operational principles. Dual-modality molecular probes effectively address these limitations, particularly in applications involving high-resolution Magnetic Resonance Imaging (MRI) such as MRI/OI, MRI/PET, MRI/CT, and MRI/US. This review summarizes the applications, advantages, challenges, and current research status of rare earth elements in these four dual imaging modalities, providing a theoretical basis for the future development and application of rare earth elements in the field of dual-modality molecular probes. Modality (human–computer interaction) ; Photobleaching ; Molecular imaging ; Fluorescence ; Dual (grammatical number) ; Rare earth ; Materials science ; Chemistry ; Nanotechnology ; Nuclear magnetic resonance ; Computer science ; Optics ; Physics ; Mineralogy ; Artificial intelligence ; Biology Lanthanide and Transition Metal Complexes ; Medical Imaging Techniques and Applications ; Advanced MRI Techniques and Applications
Authors: Qinbo Jiao | Zhenbo Guo | Mingwen Zheng | Wentao Lin | Yujie Liao | Weitao Yan | Tianfei Liu | Chunfa Xu
Source: Advanced Science (article, 2024-01-15)
Field: Chemistry — Organic Chemistry

Anion‐Bridged Dual Hydrogen Bond Enabled Concerted Addition of Phenol to Glycal A noncovalent organocatalytic concerted addition of phenol to glycal is developed for the stereoselective and regioselective construction of biologically important phenolic 2-deoxyglycosides, featuring wide substrate tolerance. The method relies on an anion-bridged dual hydrogen bond interaction which is experimentally proved by Nuclear Magnetic Resonance (NMR), Ultraviolet and visible (UV-vis), and fluorescence analysis. Experimental evidence including kinetic analysis, Kinetic Isotope Effect (KIE) studies, linear free energy relationship, Hammett plot, and density functional theory (DFT) calculations is provided for a concerted mechanism where a high-energy oxocarbenium ion is not formed. In addition, the potential utility of this method is further demonstrated by the synthesis of biologically active glycosylated flavones. The benchmarking studies demonstrate significant advances in this newly developed method compared to previous approaches. Hydrogen bond ; Glycal ; Phenol ; Chemistry ; Ion ; Combinatorial chemistry ; Organic chemistry ; Molecule ; Stereoselectivity ; Catalysis Carbohydrate Chemistry and Synthesis ; Chemical Synthesis and Analysis ; Fluorine in Organic Chemistry
Authors: Peng Lu | William R. Burgenson | Bryan J. Simmons | Shuang Liu | Kap‐Sun Yeung | Jennifer X. Qiao | Jin‐Quan Yu
Source: Journal of the American Chemical Society (article, 2024-12-31)
Field: Chemistry — Organic Chemistry

Synthesis of Chiral Saturated Heterocycles Bearing Quaternary Centers via Enantioselective β-C(sp<sup>3</sup>)–H Activation of Lactams The development of catalytic methods for the synthesis of enantiopure saturated heterocycles has been a long-standing challenge in asymmetric catalysis. We describe the first highly enantioselective palladium-catalyzed β<i>-</i>C(sp<sup>3</sup>)-H arylation and olefination of lactams for the preparation of various chiral N-heterocycles bearing quaternary carbon centers. The presence of strongly electron-withdrawing groups on the chiral bifunctional MPAThio ligand is crucial to the reactivity of weakly coordinating lactams. The resulting enantioenriched lactams are readily converted to a family of chiral piperidines and imides that are highly desirable in drug discovery. Enantiopure drug ; Enantioselective synthesis ; Chemistry ; Bifunctional ; Reactivity (psychology) ; Catalysis ; Combinatorial chemistry ; Ligand (biochemistry) ; Stereochemistry ; Quaternary carbon ; Chiral ligand ; Organic chemistry ; Receptor Catalytic C–H Functionalization Methods ; Synthesis and Catalytic Reactions ; Asymmetric Hydrogenation and Catalysis
Authors: Chiara Maria Vitagliano | Alessandro Camilli | Vyali Georgian Moldoveanu | Antonio Di Sabato | Marta Feroci | Elisa Sturabotti | Viviana Scognamiglio | Francesca Leonelli | Annalisa Masi | Fabrizio Vetica
Source: Chemistry - A European Journal (article, 2024-09-13)
Field: Materials Science — Materials Chemistry

Selective Interaction of Chiral Carbon Dots with Nucleic Acids: A Promising Nanosensing Platform Carbon dots (CDs) represent an emerging class of nanomaterials that combine outstanding photoluminescent properties with low toxicity and excellent biocompatibility. These unique features have garnered significant interest for potential applications in sensing as well as nanovectors for bioactive compounds. Within this context, the possibility of synthesizing chiral carbon dots (CCDs) has paved the way for a plethora of bioapplications in their interaction with chiral biomolecules. In this study we report the synthesis and characterization of CCDs with opposite chiralities and their selective interaction with nucleic acids. A systematic study on their interaction with different oligonucleotides (ODNs) using UV-vis, photoluminescence, and circular dichroism analyses highlighted how the chiral surface of the CCDs induces distinct spectroscopic responses in CCDs-ODN conjugates. These findings establish the foundation for innovative applications of CCDs as nanosensors and nanocarriers for nucleic acids. Additionally, the antioxidant properties of CCDs were investigated, highlighting their dual potential as both sensing and preservative nanomaterials for genetic material. Our results suggest significant implications for the development of chiral-specific diagnostic tools, drug delivery systems, and therapeutic agents. Furthermore, these properties open new avenues for the use of CCDs in antibiotic residue detection, fluorescence imaging, and photodynamic therapy. Nanotechnology ; Nanomaterials ; Nanocarriers ; Nucleic acid ; Biomolecule ; Biocompatibility ; Oligonucleotide ; Nanosensor ; Context (archaeology) ; Materials science ; Drug delivery ; Chemistry ; Combinatorial chemistry ; DNA ; Organic chemistry ; Biochemistry ; Biology Carbon and Quantum Dots Applications ; Nanocluster Synthesis and Applications ; Advanced biosensing and bioanalysis techniques