jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Charu Gupta | Mahendra K. Gupta | Shivani Tripathi
Source: Journal of Applied Biology & Biotechnology (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Green synthesis of silver nanoparticles using soil bacteria and its antibacterial potential Silver nanoparticles (AgNPs) are a well-known antimicrobial agent used in disease management and commercial production of biomedicine. Nowadays, biological synthesis of AgNPs is a green way to replace conventional chemical methods. In the present study, AgNPs were prepared using the cell-free supernatant of a bacterial isolate, which was then identified as Enterobacter mori strain C29(1)CG by 16S ribosomal RNA molecular sequencing. Based on optical color shift, the biosynthesized AgNPs were characterized using Ultraviolet (UV)-visible spectroscopy, X-ray diffraction (XRD) pattern, Fourier Transform Infrared (FTIR), scanning electron microscopy (SEM), and energy dispersive X (EDX) analysis. These nanoparticles showed a characteristic absorption peak between 400 and 500 nm in the UV-visible spectrum. The crystalline nature of AgNPs was estimated by XRD. FTIR reveals the functional group present in the biosynthesized AgNP sample. SEM image and EDX analysis revealed the formation of irregular spherical nanoparticles. Furthermore, the antimicrobial activity of AgNPs was also assessed against three test pathogens-Staphylococcus aureus, Streptococcus mutans, and Klebsiella pneumoniae by measuring the inhibition zone. Hereby, the findings revealed that these biosynthesized AgNPs showed maximum zone of inhibition against S. aureus and can be considered a powerful antimicrobial agent against pathogenic bacteria. Silver nanoparticle ; Fourier transform infrared spectroscopy ; Nuclear chemistry ; Antimicrobial ; Scanning electron microscope ; Chemistry ; Nanoparticle ; Antibacterial activity ; Bacteria ; Materials science ; Nanotechnology ; Microbiology ; Biology ; Chemical engineering ; Organic chemistry Nanoparticles: synthesis and applications
Authors: Mikhail I. Smolkov | Ekaterina O. Bukhteeva | Ekaterina D. Barabanova | A. Ф. Крутов | Vladislav A. Blatov
Source: Research Square (preprint, 2025-09-01)
Field: Chemistry — Inorganic Chemistry

Triply periodic surfaces based on metal-organic frameworks Metal-organic framework ; Metal ; Materials science ; Chemistry ; Metallurgy ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Supramolecular Self-Assembly in Materials ; Supramolecular Chemistry and Complexes
Authors: P. Poornima
Source: International Journal of Apllied Mathematics (article, 2025-11-16)
Field: Materials Science — Polymers and Plastics

TIME-DEPENDENT THERMOCHROMIC AND ELECTRICAL SIGNATURES IN MALACHITE GREEN–PVA FILMS FOR SUSTAINABLE ANTI-COUNTERFEITING APPLICATIONS Packaging counterfeiting is a big challenge faced by the industries that are looking for novel, secured, and green solutions. The objective of this work was to prepare and thermally treat Malachite Green doped polyvinyl alcohol (PVA) multi-mechanism functional films with a view to sensing application, primarily for anti-counterfeit packaging. The materials had showed tuneable optical and electrical properties, and three domains were observed where transition occurs, namely green (1–14 min), pink (15–32 min), and yellow (33–120 min). The changes are due to the reversible noncovalent interactions between hydroxyl groups of PVA and functional groups of the Malachite Green which dissociate slowly with the heat and do not modify the PVA structure. The finding were systematic shifts in wavelength observed through UV-vis Spectroscopy along with change in significance with I-V measurement. We made models to help predicting wavelength and conductance shifts against thermal treatment duration. These results prove Malachite Green-doped PVA films are eco-friendly materials that are customizable for anti-counterfeiting technology. This work fills in the gap of knowledge on the thermal effects on of dye-polymer systems. Additionally, the creditable and scalable work offers sustainable packaging with advanced security features. Malachite green ; Polyvinyl alcohol ; Work (physics) ; Thermochromism ; Thermal ; Malachite ; Spectroscopy Polymer Nanocomposite Synthesis and Irradiation ; Nanocomposite Films for Food Packaging ; Advanced Sensor and Energy Harvesting Materials
Authors: Fabian Gumpert | Dominik Eitel | Olaf Kottas | Uta Helbig | Jan Lohbreier
Source: ArXiv.org (preprint, 2025-01-28)
Field: Materials Science — Materials Chemistry

Multiscale simulations of three-dimensional nanotube networks: Enhanced modeling using unit cells This study presents a simulation approach for three-dimensional nanotube networks using cubic and tetragonal unit cells to enhance modeling efficiency. A random-walk algorithm was developed to generate these networks, which were analyzed in a Finite Element Method (FEM) simulation to assess their electrical conductivity. The percolation probability as a function of the nanotube filling factor can be derived from these simulation results. It is found that smaller tetragonal unit cells can replicate the behavior of larger networks with significantly reduced computational effort, achieving a 20 times reduction in computational time while receiving similar results. In this work, we focus on carbon-doped titanate nanotubes for hydrogen applications, but the method is adaptable for other nanocomposite applications. The findings provide a universal framework for the investigation of nanotube-based materials. Nanotube ; Multiscale modeling ; Materials science ; Unit (ring theory) ; Nanotechnology ; Computer science ; Biological system ; Carbon nanotube ; Mathematics ; Chemistry ; Computational chemistry Carbon Nanotubes in Composites ; Nanotechnology research and applications ; Quantum-Dot Cellular Automata
Authors: Anca-Emanuela Minuti | Cristina Stavilă | Adrian Ghemes | Oana Dragos | Nicoleta Lupu | H. Chiriac
Source: Journal of Nanoparticle Research (article, 2025-04-21)
Field: Materials Science — Biomaterials

Co-Fe nanowires: a viable strategy for destroying cancer cells via a magnetomechanical effect Abstract This study explores the potential use of Co-Fe nanowires for the targeted destruction of cancer cells through a magnetomechanical effect. This research specifically focuses on the impact of nanowire composition, size, and magnetic properties on their efficacy in inducing cell death. Co-Fe nanowires, chosen for their high saturation magnetization and shape anisotropy, were tested against human osteosarcoma cells (HOS) and normal human fibroblasts (NHDF). The results demonstrated that Co-Fe nanowires could significantly reduce the viability of cancer cells through magnetomechanical actuation while having a less pronounced effect on normal cells. These findings suggest that Co-Fe nanowires (NWs) could be a viable tool in cancer therapy, leveraging their magnetic properties to target and destroy malignant cells selectively. Materials science ; Nanowire ; Nanotechnology Nanoparticle-Based Drug Delivery ; Magnetic properties of thin films ; Carbon Nanotubes in Composites
Authors: Joseph J. Gair | Mayuko Isomura | Corin Wagen | Daniel A. Strassfeld | Eric N. Jacobsen
Source: ChemRxiv (preprint, 2025-01-08)
Field: Chemistry — Organic Chemistry

Enantioselective Ring Opening of Azetidines via Charge Recognition in Hydrogen-Bond-Donor Catalysis We report the highly enantioselective ring-opening of 3-substituted azetidines by alkyl and acyl halides promoted by a chiral squaramide H-bond donor catalyst. Broad scope is achieved across a variety of substrate combinations possessing disparate steric features. The same catalyst had been identified previously to promote enantioselective opening of oxetanes via both Lewis and Bronsted acid mechanisms. This remarkable generality is interpreted to arise from catalyst recognition of the conserved electrostatic features of the dipolar enantioselectivity-determining transition states in the ring- opening SN2 mechanisms with simultaneous tolerance of variation of the specific functional group and steric features of the reactions. Specific experimental and computational evidence is provided for a network of electrostatic interactions that forms a shared basis for enantioinduction across these transformations. This work provides a framework for designing catalysts that achieve high enantioselectivity across diverse reactions unified by conserved polar mechanisms. Enantioselective synthesis ; Ring (chemistry) ; Catalysis ; Hydrogen bond ; Charge (physics) ; Chemistry ; Combinatorial chemistry ; Organic chemistry ; Physics ; Particle physics ; Molecule Synthesis and Catalytic Reactions ; Asymmetric Hydrogenation and Catalysis ; Synthesis of β-Lactam Compounds
Authors: Firli Rahmah Primula Dewi | Aulia Umi Rohmatika | Arniza Khairani Mohd Jamil | Turan Demircan | Muhammad Idris | Litazkiyyah Litazkiyyah | Muhammad Fahmi | A’liyatur Rosyidah | Alfiah Hayati | Sugiharto Sugiharto
Source: Narra J (article, 2025-04-27)
Field: Materials Science — Materials Chemistry

Plant-based synthesis of gold and silver nanoparticles using Artocarpus heterophyllus aqueous leaf extract and its anticancer activities Green synthesis of nanoparticles has garnered significant attention for its sustainable and environmentally friendly approach. Despite extensive research on <i>Artocarpus heterophyllus</i>-derived nanoparticles using seeds, fruits, and rind, the therapeutic potential of its leaf extract remains largely unexplored, particularly in MCF-7 breast cancer cells. The aim of this study was to investigate the potential of aqueous leaf extract from <i>A. heterophyllus</i> as a reducing and capping agent to synthesize silver nanoparticles (AgNPs) and gold nanoparticles (AuNPs), as well as to evaluate their anticancer efficacy. The nanoparticles were characterized using ultraviolet-visible spectroscopy, transmission electron microscopy, Fourier-transform infrared spectroscopy, X-ray diffraction, and particle size analysis to confirm the formation. To evaluate anticancer potential, key oncogenes associated with cancer proliferation and survival were analyzed, including <i>c-Myc, cyclin D1, human epidermal growth factor receptor-2 (HER-2), microRNA-622</i> (<i>miR-622</i>), and <i>cyclooxygenase-2 (COX-2)</i>. The present study demonstrated that AgNPs and AuNPs synthesized from <i>A. heterophyllus</i> extract had distinct sizes and shapes, with AgNPs averaging approximately 12.75 nm and exhibiting a spherical morphology, while AuNPs averaged 109.26 nm and had a pentagonal shape. Furthermore, AuNPs had no anticancer activity. In contrast, AgNPs showed potent anticancer effects, with inhibitory concentration (IC<sub>50)</sub> values of 124.626 and 54.981 µg/mL at 48 and 72 hours, respectively. The AgNPs treatment increased the proportion of cells in G2/M phase, indicating the induction of mitotic catastrophe leading to cell death. AgNPs downregulated the expression of several oncogenes associated with cancer cell proliferation and survival (<i>cyclin D1, COX-2, HER-2</i>, and <i>miR622),</i> but did not significantly reduce <i>c-Myc</i> expression. In conclusion, AgNPs derived from <i>A. heterophyllus</i> leaf extract have significant potential as a novel therapeutic agent in cancer treatment while preserving its biocompatibility, emphasizing the promise of sustainable and cost-effective synthesis of plant-based nanoparticles. Artocarpus ; Moraceae ; Chemistry ; Aqueous extract ; Colloidal gold ; Aqueous solution ; Traditional medicine ; Nanoparticle ; Nanotechnology ; Botany ; Organic chemistry ; Biology ; Materials science ; Medicine Nanoparticles: synthesis and applications ; Moringa oleifera research and applications
Authors: Jiayao Yang | Xingxing Wang | Hongpeng Wang | Jun Huang
Source: Catalysts (article, 2025-05-22)
Field: Materials Science — Biomaterials

Preparation of Metal-Hybridized Magnetic Nanocellulose for ω-Transaminase Immobilization The enzyme ω-transaminase (ω-TA) has garnered significant attention due to its capacity to catalyze the synthesis of chiral amines with high efficiency. Nevertheless, the lack of stability of ω-TA and the difficulty of recycling and reuse are still challenges that limit its application. This study developed a novel magnetic nanocellulose composite carrier (NNC@Fe3O4@Ni), synthesized from microcrystalline cellulose via low-eutectic solvent treatment, amine modification, and metal hybridization. The NNC@Fe3O4@Ni was characterized by FTIR, XPS, XRD, BET, and VSM. Additionally, the performance and catalytic behavior of the immobilized enzyme were investigated. The results revealed that NNC@Fe3O4@Ni exhibited a high specific surface area, superparamagnetism, and dual-site functionality (amine/Ni2⁺). Response Surface Methodology (RSM) optimized the carrier-enzyme interaction parameters, yielding optimal immobilization conditions: a mass ratio of 50.8 mg g−1, temperature of 12.5 °C, and duration of 58.6 min, achieving 82.91% enzyme activity recovery. Compared to free enzymes, the immobilized variant demonstrated enhanced catalytic stability, with expanded optimal pH (9.0) and temperature (30 °C). Thermal stability assessments showed 84.39% activity retention after 5 h at 30 °C and 90.30% residual activity post-120 h storage. The catalyst maintained &gt;80% efficiency over 10 reuse cycles. These findings confirm the efficacy of magnetic nanocellulose carriers in enhancing ω-TA stability, reusability, and catalytic performance, offering a viable strategy for industrial biocatalytic processes. Nanocellulose ; Chemistry ; Materials science ; Biochemistry ; Cellulose Advanced Cellulose Research Studies
Authors: Zi-Jing Zhang | Ziyue Liu | Xinran Chen | Prof. Dr. Lutz Ackermann
Source: Nature Communications (article, 2025-12-26)
Field: Chemistry — Organic Chemistry

Mechanochemical ligand-controlled regiodivergent hydroarylation of alkenes via iron-catalyzed C−H activation The iron-catalyzed hydroarylation of alkenes with indoles is a sustainable, effective synthetic transformation towards the construction of functionalized indoles - crucial motifs for various bioactive molecules and drug candidates. However, such transformations have proven challenging for unactivated alkenes, and the requirement for (super)stoichiometric amounts of reactive Grignard reagents has limited broader applications. Herein, we address these major challenges by integrating iron/N-heterocyclic carbene-catalyzed C-H activation with mechanochemistry techniques. This approach enables mechanochemical iron-catalyzed anti-Markovnikov hydroarylations of unactivated alkenes using a bis(N-heterocyclic carbene) ligand, as well as regiodivergent hydroarylation of aryl alkenes by varying the N-heterocyclic carbene ligand. To this end, magnesium metal serves as a convenient reductant to form catalytically active iron(0) species by mechanochemistry, thereby improving the sustainability and functional group compatibility. Experimental and computational studies elucidate the possible catalytic mode of action, and a data science analysis captured the key features of the N-heterocyclic carbene ligands in controlling regiodivergent selectivity. Carbene ; Catalysis ; Aryl ; Mechanochemistry ; Reagent ; Molecule ; Functional group ; Magnesium ; Stereoisomerism Catalytic C–H Functionalization Methods ; N-Heterocyclic Carbenes in Organic and Inorganic Chemistry ; Crystallography and molecular interactions
Authors: Asmaa A. Jawad
Source: Al-Salam Journal for Medical Science (article, 2025-08-24)
Field: Chemistry — Organic Chemistry

Synthesis, Characterization, Molecular Docking, Synthesis and biological activity of Schiff bases derivatives derived from Ceftriaxone as Anti-PC3 Schiff bases are formed by reacting aromatic or aliphatic ketones or aldehydes with heterocyclic amines, yielding azo methine derivatives. The ceftriaxone reacts with aldehydes, such as 4-(N, N-dimethylamino) benzaldehyde and 4-heptoxybenzaldehyde, giving new schiff bases derivatives and characterization by FTIR. These derivatives (A and B) tested for in vitro biological activity against Bacillus subtilis, Streptococcus pneumonia, E. coli, Bacillus subtilis, Candida, and Aspergillus nigaer. The biological properties of derivatives A and B have been evaluated against different bacteria and fungi. Docking is crucial for examining binding mechanisms. The function of GP6 synthase in the formation of microbial cell walls. Both compounds had similar binding affinities, with ceftriaxone measuring -6.9 kcal/mol. Experiments confirm that both substances possess antibacterial properties. The derivative A has a more pronounced influence on suppressing bacterial growth in petri dish zones. The most substantial effect on fungus was seen in the case of Aspergillus niger due to derivative A. The cytotoxic effect of the prepared Ceftriaxone derivatives against human prostate cancer cells (PC3) was investigated using the MTT colorimetric assay. The cytotoxicity assay reveals that the B (heptoxybenzaldehyde Ceftriaxone derivative) is more active to inhibit the growth of PC3 cells compared to the A (N, N-dimethylamino) benzaldehyde Ceftriaxone derivative). Bacillus subtilis ; Chemistry ; Benzaldehyde ; Antibacterial activity ; Aspergillus niger ; Ceftriaxone ; Docking (animal) ; Biological activity ; Cytotoxicity ; Schiff base ; Growth inhibition ; Stereochemistry ; Biochemistry ; Bacteria ; In vitro ; Antibiotics ; Biology Synthesis and biological activity ; Click Chemistry and Applications ; Metal complexes synthesis and properties
Authors: Ethan Spielvogel | Jing Yuan | Norbert Hoffmann | Tianning Diao
Source: ChemRxiv (preprint, 2025-05-21)
Field: Chemistry — Inorganic Chemistry

Nickel-Mediated Radical Capture: Evidence for a Concerted Inner-Sphere Mechanism Nickel catalysis enables cross-coupling of a broad scope of C(sp3) moieties by mediating carbon–carbon bond formation from carbon-centered radicals. A widely proposed mechanism involves stepwise radical capture by a nickel(II) complex that forms a nickel(III) intermediate. The alternative pathway, a concerted radical capture and carbon–carbon bond formation, has been largely overlooked. This study investigates the ligand effect and kinetics of nickel-mediated radical capture and reductive elimination, which provide evidence to distinguish between stepwise and concerted pathways. Through radical clock experi-ments, spectroscopic investigation, electrochemical studies, and multivariate linear regression analysis of a series of [(py-box)Ni(Ar)]BArF4 complexes, we established a strong correlation between the rate of radical capture and HOMO and LUMO energies, along with positive charge stabilization at nickel and the aryl actor ligand. These data rule out the stepwise for-mation of a nickel(III) intermediate and support a concerted pathway. Redox-active nitrogen ligands and non-redox-active phosphine ligands exhibit contrasting reactivity, with only redox-active ligands facilitating radical capture and carbon–carbon bond formation. This critical role of ligand redox activity can be attributed to the participation of the LUMO in bond cleav-age and formation. Among redox-active ligands, bidentate and tridentate ligands exhibit similar rates, suggesting a con-sistent mechanism with relatively minimal ancillary ligand effect. Our results highlight the critical interplay between ligand electronics, sterics, and orbital contributions, offering valuable design principles for nickel-catalyzed cross-coupling reactions involving radical intermediates. Nickel ; Mechanism (biology) ; Chemistry ; Epistemology ; Philosophy Metal-Catalyzed Oxygenation Mechanisms ; CO2 Reduction Techniques and Catalysts ; Organometallic Complex Synthesis and Catalysis
Authors: Tuğba Doğan
Source: Research Square (preprint, 2025-10-26)
Field: Materials Science — Biomaterials

Electrospun Polycaprolactone–Chitosan Nanofiber Scaffolds for Covalent Immobilization of Xylanase: Structural Characterization and Enzyme Performance Nanofiber ; Glutaraldehyde ; Immobilized enzyme ; Electrospinning ; Hydrolysis ; Reusability ; Covalent bond ; Catalysis Electrospun Nanofibers in Biomedical Applications ; Biofuel production and bioconversion ; Enzyme Catalysis and Immobilization
Authors: Ruiying Zhao | Youkang Zhou | Mingyou Hu | Xin-Hua Duan | Le Liu
Source:  (article, 2025-12-13)
Field: Chemistry — Organic Chemistry

Recent Advances in Visible-Light-Mediated Acylation of Unsaturated Hydrocarbons Acylation of unsaturated hydrocarbons represents a pivotal strategy for the insertion of carbonyl group into organic compounds to access diverse ketones, holding broad relevance across pharmaceutical development and materials science. Over the past de Acylation ; Hydrocarbon ; Relevance (law) ; Group (periodic table) ; Organic chemicals Radical Photochemical Reactions ; Chemical Synthesis and Analysis ; Catalytic Cross-Coupling Reactions
Authors: Tanmay Das | M. F. Mohär
Source: ChemRxiv (preprint, 2025-01-17)
Field: Chemistry — Spectroscopy

Reinvestigating the mechanism of acid-catalyzed cyclization of alkyl biphenyl-2-carboxylate The strong acid-catalyzed conversion of alkyl esters of biphenyl-2-carboxylic acid to fluorenone derivatives via alcohol elimination is a well-established mechanism in organic chemistry. This reaction typically proceeds through an acid-catalyzed acyl-oxygen cleavage followed by an intramolecular aromatic electrophilic substitution reaction leading to the formation of fluorenone. We became interested to explore the alternate mechanism while quenching the nitration reaction of the methyl ester of biphenyl-2-carboxylic acid; we observed the effervescence of a colorless gas, which was found to be the mixture of H2 and CO2 after the gas chromatography analysis. Later, the same experiment was performed with the ethyl ester of biphenyl-2-carboxylic acid and the evolved gas was checked using gas chromatography. The analysis revealed the presence of both CO2 and CO in the collected gas sample. This unexpected result led us to propose an intriguing parallel mechanism through the formation of alkyl nitrate. Alkyl ; Biphenyl ; Carboxylate ; Mechanism (biology) ; Chemistry ; Medicinal chemistry ; Stereochemistry ; Organic chemistry ; Philosophy ; Epistemology Analytical Chemistry and Chromatography ; Synthesis and Reactions of Organic Compounds ; Axial and Atropisomeric Chirality Synthesis
Authors: Kingsley Michieka | Evans O. Changamu | Katana Chengo
Source: Asian Journal of Chemistry (article, 2025-12-31)
Field: Chemistry — Organic Chemistry

Cationic Iron Half-Sandwich Complexes of Aminopyridines: Synthesis and Characterisation The reaction of [(η5-C5H5)Fe(CO)2]+, with the aminopyridine ligands lead to formation of cationic organometallic complexes of the general formula [(η5-C5H5)Fe(CO)2L]+ (where L = 2-Apy, 3-Apy, 4-Apy and Apy = aminopyridine). These ligands have the ability to coordinate to a metal center in monodentate fashion via the pyridine ring or amine nitrogen atoms, can form chelate complexes with one metal center or bridge two metal ions. Spectroscopic data (FTIR, 1H and 13C NMR and elemental analysis) collected for the five metal complexes is consistent with monodenate coordination mode through the pyridyl nitrogen in complexes 2, 3 and 4 atoms and amine nitrogen in complexes 1 and 4. Cationic polymerization ; Denticity ; Amine gas treating ; Pyridine ; Chelation ; Metal ; Nitrogen ; Ring (chemistry) Organometallic Complex Synthesis and Catalysis ; Metal-Catalyzed Oxygenation Mechanisms ; Metal complexes synthesis and properties