jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: İlter DEMİRHAN | Adem Necip | Erkan Öner | Nalin Gümüşçü | Özlem Demirci | Yetkın Gök | Nebiye Yentür Doni | Mesut Işık | Mithun Rudrapal | Johra Khan | Randa Ibrahim
Source: Frontiers in Cellular and Infection Microbiology (article, 2025-07-18)
Field: Chemistry — Organic Chemistry

Imidazolium salts carrying two positive charges: design, synthesis, characterization, molecular docking, antibacterial and enzyme inhibitory activities The results suggested that the synthesized compounds showed the potential to be antimicrobial and acetylcholinesterase inhibitors. Chemistry ; Hydrochloride ; Bromide ; Morpholine ; Antibacterial activity ; Docking (animal) ; Piperidine ; Carbon-13 NMR ; Hydrobromide ; Antimicrobial ; Minimum inhibitory concentration ; Stereochemistry ; Thiazole ; Organic chemistry ; Nuclear chemistry ; Medicinal chemistry ; Bacteria Multicomponent Synthesis of Heterocycles ; Synthesis and biological activity ; Synthesis of heterocyclic compounds
Authors: Jamilah Abbas | Tahany Amir Tawfeeq | Hany A. Al-hussaniy | Usama S. Altimari
Source: Pharmacia (article, 2025-10-23)
Field: Materials Science — Materials Chemistry

Green synthesis of copper nanoparticles using Daucus carota leaf extract and their anticancer activity against Hep3B liver cancer cells Background : Hepatocellular carcinoma is among the most prevalent forms of cancer globally, and its treatment is often hindered by drug resistance and systemic toxicity. Recent advances in nanomedicine have enabled the development of metal-based nanoparticles with improved targeting efficiency and reduced side effects. In this context, green synthesis using medicinal plants presents a sustainable and biocompatible alternative for nanoparticle fabrication. Methods : Copper nanoparticles (CuNPs) were synthesized using an aqueous extract derived from Daucus carota leaves through a phytochemical-assisted reduction method. A 4 mM copper nitrate solution was reacted with 10 mL of concentrated leaf extract under constant stirring at 60 °C for 4 hours. The resulting nanoparticles were characterized using UV–Vis spectroscopy, transmission electron microscopy (TEM), and Scanning Electron Microscope (Sem) powder X-ray diffraction (XRD), and FTIR analysis. Antiproliferative activity was assessed via MTT assay on Hep3B liver carcinoma cells across a concentration gradient (10–100 µg/mL). Results : The synthesized CuNPs exhibited an average particle diameter of 58.3 nm with an irregular-spherical morphology, as revealed by TEM. UV–Vis spectroscopy confirmed a strong surface plasmon resonance peak at 276 nm. XRD patterns suggested a polycrystalline structure, and FTIR spectra indicated the presence of phenolic and carboxylic groups from the plant extract on the nanoparticle surface. In vitro cytotoxicity studies demonstrated a dose-dependent inhibition of Hep3B cells, with an estimated IC₅₀ value of 62 µg/mL for CuNPs, compared to 7.8 µg/mL for the reference chemotherapeutic agent, 5-fluorouracil. Conclusion : Biologically synthesized copper nanoparticles using Daucus carota extract exhibit promising anticancer potential against hepatic tumor cells. The eco-friendly synthetic route and moderate cytotoxicity profile support further investigation into their application in targeted cancer therapy. Nanoparticle ; Copper ; Cytotoxicity ; Fourier transform infrared spectroscopy ; MTT assay ; Liver cancer ; Transmission electron microscopy ; Surface plasmon resonance ; Nanomedicine Nanoparticles: synthesis and applications ; Moringa oleifera research and applications ; Pharmacology and Nanomedicine Research
Authors: P.M. Dominiak | Ángel Martín Pendás | K. W. Woźniak
Source: IUCrJ (article, 2025-10-10)
Field: Chemistry — Physical and Theoretical Chemistry

Focus on Quantum Crystallography This editorial introduces the `Focus on Quantum Crystallography' collection, coinciding with the centenary of quantum mechanics and highlighting the convergence of crystallography and quantum theory. It outlines recent advances and applications of quantum crystallography in areas such as chemical bonding, materials science, drug discovery and theoretical chemistry. It showcases the growing role of quantum crystallography in bridging experimentation and computation. Quantum ; Bridging (networking) ; Focus (optics) ; Quantum chemical ; Quantum computer Crystallography and molecular interactions ; Advanced Physical and Chemical Molecular Interactions ; X-ray Diffraction in Crystallography
Authors: Tunmise T. Adebesin | Adewale Saheed Olawoyin | T. J. Aasegh | Nnenna Winifred Odozi | Nathanael Damilare Ojo | Temidayo Oyetunde | Emmanuel Oloruntoba Yeye | Raymond Akong Akong | Emmanuel Usman Onche | Oluwatoba Emmanuel Oyeneyin | I. A. Oladosu
Source: Discover Chemistry. (article, 2025-04-28)
Field: Chemistry — Physical and Theoretical Chemistry

Facile synthesis, characterization, molecular and dynamic optical properties of metronidazole and sulfamethoxazole adducts of tricarbonyl(1-5-η-2-methoxycyclohexadienylium)iron on energy materials, especially those with optical applications is trending. Here, we synthesized new tricarbonyl [1,4-η-5-(4-amino-N-(5-methyl-1,2-oxazol-3yl)benzenesulfonamide) cyclohexa-1,3-diene]iron (1SF) and tricarbonyl[1,4-η-5-(2-(2-methyl-5-nitroimidazol-1-yl)ethanol)cyclohexa-1,3-diene] iron (1MF) by the modification of sulfamethoxazole (1S) and metronidazole (1 M) via their nucleophilic addition to 2-methoxydienyliumiron cation ([(1-5-η-2-MeOC6H6)Fe(CO)3] [PF6]. Demetallation of 1SF and 1MF resulted in the modified forms of metronidazole (1MD) and sulfamethoxazole (1SD). The synthesized 1,3-diene iron tricarbonyl derivatives were characterized using infrared and Nuclear Magnetic Resonance (1H NMR and 13C NMR) spectroscopic methods. The molecular and nonlinear optical (NLO) properties of the ligands (1S, 1 M), adducts (1SF, 1MF) and demetallated forms (1SD, 1MD) were investigated using density functional theoretical approach for a good understanding of the optical processes. The electronic absorption of the materials was in the ultraviolet region except 1MF with absorption edge at 490 nm. The static [β(0;0,0); γ(0;0,0,0): ħω = 0] and dynamic NLO properties (electrooptic Pockels’ effect [EOPE: β(-ω;ω,0)], electrooptic Kerr’s effect [EOKE: γ(-ω;ω,0,0)], second harmonic generation [SHG: β(-2ω;ω,ω)], direct current second harmonic generation [DCSHG: γ(-2ω;ω,ω,0)]) computed at ħω = 0.0428 au laser frequency were compared with those of urea (standard). The molecular softness, chemical reactivity and kinetic instability of the compounds increased in the order 1S < 1SF < 1SD < 1 M < 1MF < 1MD as observed from the energy gap (3.01–5.27 eV). The dynamic NLO properties were greater than those of urea. The β(0;0,0) and β(-ω;ω,0) were 8–14 times greater than urea, while the EOKE and DCSHG were 3–14, and 3–196 times higher, respectively. The 1MF and 1MD displayed greater NLO properties than 1 M. Also, 1SF exhibited higher EOPE, EOKE, SHG and DCSHG than 1S and 1SD, suggesting the potential application of the materials in optical communications, optical switches and optical data storage devices. Adduct ; Metronidazole ; Characterization (materials science) ; Chemistry ; Sulfamethoxazole ; Nuclear chemistry ; Combinatorial chemistry ; Organic chemistry ; Materials science ; Nanotechnology ; Antibiotics ; Biochemistry Chemical Reactions and Mechanisms ; Synthesis and Reactivity of Heterocycles ; Cyclopropane Reaction Mechanisms
Authors: Latha Ganaesapandian | S. Natarajan | Nainamalai Devarajan | Shivaranjan Kamaraj | Palaniswamy Suresh
Source: RSC Sustainability (article, 2025-01-01)
Field: Chemistry — Inorganic Chemistry

Fe(MIL-53) metal–organic framework as a facile and sustainable Lewis acidic catalyst for the one-pot synthesis of xanthene derivatives To synthesize xanthenes using a greener and environmentally friendly approach, the earth-abundant, iron-based Fe(MIL-53) MOF was established as a sustainable solid Lewis acid catalyst, operating effectively under mild conditions. Xanthene ; Catalysis ; Metal-organic framework ; Lewis acids and bases ; Metal ; Chemistry ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Chemical Synthesis and Reactions ; Zeolite Catalysis and Synthesis
Authors: Hanaa M. Hassan
Source: EJSMT (article, 2025-07-27)
Field: Materials Science — Materials Chemistry

Green Synthesis of Copper Oxide Nanoparticles Using Aloe Vera Leaf Extract and Their Potent Antibacterial Applications The current crisis around antimicrobial resistance requires new, sustainable antibacterial agents. Copper oxide nanoparticles (CuO NPs) prepared under environmentally friendly methods offer solutions to this dilemma and provide a strong biocide tool with inferior environmental footprint. The research develops the field in the field by optimizing a single-step bio synthesis procedure to employ Aloe Vera Miller leaf extract as a rich bio reductive and capping agent source to produce crystalline CuO NPs with primary crystallite size of (21.3 ± 2.1 nm) though SEM revealed moderate aggregation into 50-150 nm cluster, achieving an MIC of 62.5 μg/mL against both E. coli and S. aureus and &gt;99.9% bacterial kill within 4h of colloidal manifest. The synthesis of CuO NPs via precise thermal reduction (80 C, pH 9.0) of 0.1 M Cu (NO3)2·3H2O with Aloe vera gel extract (including phytochemical characterization) prepared by 10% (w/v) phytochemically characterised extract was realised. Characterization of nanoparticles were extensive: NP formation rate was monitored by UV-Vis spectroscopy (285 nm); crystal structure and purity was assured by XRD (monoclinic, space group *C2/c*); their surface functionalization, by FTIR (biomolecular capping, C=O/C-O stretches at 1620/1070 cm-1. WHO-priority pathogenic Escherichia coli (ATCC 25922, Gram-negative) and Staphylococcus aureus (ATCC 29213, Gram-positive) were used to determine antibacterial activity against by broth microdilution (CLSI M07-A10), disk diffusion (ISO 20776-1), and time-kill curves. Mechanistic analyses were composed of ROS measurement (DCFH-DA fluorescence), membranal structural integrity (LDH release, SEM ultrastructural imaging), genomic DNA binding (gel electrophoresis) This work addresses critical gaps in phytochemical reduction kinetics and monodispersity control for Aloe-vera-mediated CuO NPs, while providing a quantified, multi-mechanistic analysis (ROS, membrane, DNA) of their superior Gram-negative/positive activity compared to chemical analogs. Aloe vera ; Nuclear chemistry ; Antibacterial activity ; Chemistry ; Fourier transform infrared spectroscopy ; Agar diffusion test ; Bacteria ; Microbiology ; Chemical engineering ; Biology Nanoparticles: synthesis and applications ; Copper-based nanomaterials and applications ; Moringa oleifera research and applications
Authors: Zhaoning Yang | Zihao Yang | Xiaoxin Shu | Wenshuai Chen | Jiaolong Liu | Keqing Chen | Yanmin Jia
Source: ChemEngineering (article, 2025-08-15)
Field: Materials Science — Biomaterials

Bio-Based Nanocellulose Piezocatalysts: PH-Neutral Mechanochemical Degradation of Multipollutant Dyes via Ambient Vibration Energy Conversion Piezoelectric catalytic technology has attracted much attention in the field of dye wastewater treatment, in which inorganic piezoelectric materials have been widely studied. Its core mechanism involves utilizing the piezoelectric effect to generate positive and negative charges, which react with oxygen ions and hydroxyl radicals, respectively, to generate reactive oxygen species to degrade organic pollutants. Currently, while organic piezoelectric catalysts theoretically offer significant advantages such as low cost and high processability, there has been a notable lack of research in this area, which presents an innovative opportunity for the exploration of new organic piezoelectric catalytic materials. In this study, new research using natural nanocellulose (FC) suspension as an efficient organic piezoelectric catalyst is reported for the first time. The experimental results showed that the catalyst exhibited excellent degradation performance for Rhodamine B (RhB), Acid Orange 7 (AO7), and Methyl Orange (MO) under ultrasonic vibration (40 kHz, 200 W): the degradation rates reached 95.4%, 72.4%, and 31.2%, respectively, for 150 min, and the corresponding first-order reaction kinetic constants were 0.0205, 0.00858, and 0.00249 min−1, respectively. It is noteworthy that the RhB solution can achieve the optimal degradation efficiency without adjustment under neutral initial pH conditions, which significantly enhances the practical application feasibility. The experimental results showed that the catalyst, with a measurable piezoelectric coefficient (d33 = 4.4 pm/V), exhibited excellent degradation performance for Rhodamine B (RhB), Acid Orange 7 (AO7), and Methyl Orange (MO) under ultrasonic vibration (40 kHz, 200 W). This organic piezoelectric catalyst, based on renewable biomass, innovatively converts mechanical vibration energy in the environment into the power to degrade pollutants. It not only expands the application boundaries of organic piezoelectric materials but also provides a new solution for sustainable water treatment technology, demonstrating extremely promising application prospects in the field of green and environmentally friendly water treatment. Nanocellulose ; Degradation (telecommunications) ; Chemical engineering ; Chemistry ; Vibration ; Materials science ; Environmental chemistry ; Pulp and paper industry ; Cellulose ; Organic chemistry ; Computer science ; Acoustics Advanced Cellulose Research Studies ; Electrospun Nanofibers in Biomedical Applications ; Electrohydrodynamics and Fluid Dynamics
Authors: Yuanjiang Pan
Source: Frontiers in Chemistry (article, 2025-07-14)
Field: Chemistry — Organic Chemistry

Magnetic nanocatalyst for microwave-assisted synthesis of Benzo[4,5]imidazo[1,2-a]pyrimidines via A3 coupling This manuscript introduces an innovative and environmentally benign magnetic nanocatalyst (NiFe<sub>2</sub>O<sub>4</sub>@MCM-41@IL/Pt(II)) designed to synthesize benzoimidazo[1,2-<i>a</i>]pyrimidines via a microwave-assisted, one-pot A3 coupling reaction. The methodology employs aromatic and heteroaromatic aldehydes, 2-aminobenzimidazole derivatives, and terminal alkynes in water as a green solvent, leveraging the synergistic effects of nanocatalysis and microwave irradiation. The magnetic nanocatalyst, characterized by its robust structure and high surface reactivity, facilitates rapid reaction kinetics, achieving excellent yields while significantly reducing energy consumption and reaction time compared to conventional thermal approaches. Its inherent magnetic properties enable straightforward separation and reuse across multiple cycles without appreciable loss in catalytic efficiency, aligning with sustainable chemistry principles. The protocol demonstrates broad substrate compatibility, successfully accommodating diverse aldehydes, including challenging heteroaromatic systems, to furnish a library of pharmaceutically relevant heterocycles. This broad substrate compatibility underscores the versatility of the nanocatalyst, making it a valuable tool for a wide range of chemical synthesis applications. This work highlights the transformative role of hybrid methodologies in addressing both efficiency and environmental impact in chemical synthesis. Green chemistry ; Catalysis ; Microwave chemistry ; Magnetic nanoparticles ; Reuse ; Microwave ; Chemistry ; Combinatorial chemistry ; Nanotechnology ; Coupling reaction ; Substrate (aquarium) ; Materials science ; Microwave irradiation ; Nanoparticle ; Organic chemistry ; Computer science ; Reaction mechanism Multicomponent Synthesis of Heterocycles ; Nanomaterials for catalytic reactions ; Microwave-Assisted Synthesis and Applications
Authors: Rim Zarroug | Wassim Moslah | Najet Srairi‐Abid | Beñat Artetxe | Albert Masip‐Sánchez | Xavier López | Brahim Ayed | Nádia Ribeiro | Isabel Correia | Leonor Côrte‐Real | João Costa Pessoa
Source: Journal of Inorganic Biochemistry (article, 2025-03-09)
Field: Chemistry — Inorganic Chemistry

Synthesis, crystal structure, computational and solution studies of a new phosphotetradecavanadate salt. Assessment of its effect on U87 glioblastoma cells The new benzylammonium (C<sub>7</sub>H<sub>10</sub>N) salt of the phosphotetradecavanadate (PV14) anion PV<sub>14</sub>O<sub>42</sub><sup>9-</sup>, (C<sub>7</sub>H<sub>10</sub>N)<sub>6</sub>[H<sub>3</sub>PV<sub>14</sub>O<sub>42</sub>]∙7H<sub>2</sub>O (1), is synthesized under mild conditions and characterized by a combination of physicochemical techniques such as Fourier transform infrared spectroscopy, powder X-ray diffraction, elemental analyses and cyclic voltammetry. As evaluated by <sup>51</sup>V NMR spectroscopy, at milimolar concentrations and pH ∼2.5 the PV14 anions decompose slowly, thus demonstrating kinetic stability, but at pH ∼7 this process takes place much faster. However, in the presence of human serum albumin, the <sup>51</sup>V NMR peaks of PV14 anions broaden significantly and their decomposition becomes much slower, this being due to a direct interaction between both components. The structure of 1 is elucidated by single-crystal X-ray diffraction and reveals the presence of three-fold protonated, bicapped Keggin type [H<sub>3</sub>PV<sub>14</sub>O<sub>42</sub>]<sup>6-</sup> anions. The supramolecular interactions governing the crystal packing are further studied using the Hirshfeld surface analysis. Computational studies using density functional theory were effective in determining the electronic and protonation states of PV14 clusters, as well as the multi-electron redox behavior of compound 1 in acidic aqueous solutions. Molecular dynamics calculations confirm the high hydrophilicity and absence of aggregation between protonated PV14 anions in aqueous medium. Notably, this compound shows high inhibitory effect on the viability of the U87 glioblastoma cell line with IC<sub>50</sub> values of 3.2 ± 0.6 μM and 1.10 ± 0.04 μM after 24 h and 72 h treatments. The mode of action of compound 1 is mediated by the pro-apoptotic process. These data provide evidence on the potential therapeutic use of PV14 compounds against glioblastoma. Chemistry ; Glioblastoma ; U87 ; Salt (chemistry) ; Combinatorial chemistry ; Cancer research ; Biochemistry ; Cell ; Organic chemistry Vanadium and Halogenation Chemistry ; Polyoxometalates: Synthesis and Applications ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Natalia Lorela Paul | Cătălin Popa | Rodica Elena Ionescu
Source: Biosensors (review, 2025-09-08)
Field: Materials Science — Materials Chemistry

Natural Iron Oxide Nanoparticles Produced by Aquatic Magnetotactic Bacteria as Ideal Nanozymes for Nano-Guided Biosensing Platforms—A Systematic Review In response to the ongoing challenges associated with natural enzymes, their high production costs, low stability and limited functionality; nanozymes have rapidly emerged as versatile alternative. Such nanocatalysts, based on nanomaterials and nanostructures, offer remarkable tunability of physicochemical properties and excellent durability, and adapt themselves effectively to the requirements of modern biotechnological applications. This review article aims to provide a comprehensive overview of recent advances in the use of naturally occurring iron oxide nanoparticles, produced by magnetotactic bacteria, and to highlight their emerging role as key elements in the development of the new generation of nano-guided biosensors. It provides a comprehensive and systematic analysis of publications in the Web of Science database between 2022 and August 2025, conducted in accordance with PRISMA guidelines. The aim was to assess the current state of the art and identify knowledge gaps in the exploration and application of magnetotactic bacteria as natural and sustainable sources in the design of next-generation biosensors. The natural nanoparticles, formed through biological processes, represent a unique and sustainable alternative to synthetic nanoparticles, offering naturally mimetic enzymatic activity, high biocompatibility, and exceptional stability. This approach opens up revolutionary perspectives in the field of biosensors, proposing a new class of functional materials, iron nanoparticles of biological origin, capable of fundamentally changing the performance, sustainability and reliability of future nanoenzymatic sensing platforms. Magnetotactic bacteria ; Iron oxide nanoparticles ; Nanomaterials ; Natural (archaeology) ; Human health ; Biosensor Advanced Nanomaterials in Catalysis ; Biosensors and Analytical Detection ; Advanced biosensing and bioanalysis techniques
Authors: Kateřina Sasínová | Markéta Berčíková | Blanka Vrchotová | Iveta Hrádková | Ján Šmidrkal | Katsiaryna Alishevich
Source: ACS Omega (article, 2025-08-21)
Field: Chemistry — Organic Chemistry

Antimicrobial and Biofilm Inhibition Activity of Novel Biobased Quaternary Ammonium Salts The growing threat of antibiotic-resistant bacteria continues to be one of the biggest challenges facing public health. As a result, there is an increasing focus on developing new substances with both antimicrobial and biofilm inhibition activities. One such group of compounds is surfactants, particularly quaternary ammonium salts (QASs), which are commonly used as disinfectants in healthcare. In this study, a three-step synthesis was used to prepare a range of QASs, including quaternary esters, hydroxyamides, and dihydroxyamides with alkyl chains of 12-18 carbon atoms. First, the initial step of the synthesis was optimized by testing various catalysts, with CH<sub>3</sub>OK showing the highest efficiency and proving to be the most suitable choice for further development. Then, the antimicrobial activity was tested against <i>Staphylococcus aureus</i>, <i>Escherichia coli</i>, <i>Pseudomonas aeruginosa</i>, <i>Candida albicans</i>, and <i>Aspergillus brasiliensis</i>, while biofilm inhibition activity was evaluated only for the bacterial strains (<i>S. aureus</i>, <i>E. coli</i>, and <i>P. aeruginosa</i>). The results were compared with those obtained for benzyldimethyldodecylammonium chloride (BDMDAC), which is a commonly used disinfectant. QASs derived from myristic and palmitic acids showed the highest antimicrobial and biofilm inhibition activities, often higher than BDMDAC. Interestingly, some compounds reached maximum biofilm inhibition activity at the lowest concentration testedparticularly stearic acid quaternary hydroxyamide and stearic acid quaternary dihydroxyamide, which reached minimum biofilm inhibitory concentration (MBIC) values as low as 0.016 mmol L<sup>-1</sup>. Compounds derived from myristic acid showed higher antimicrobial activity compared with BDMDAC, while both myristic- and palmitic-acid-based compounds demonstrated superior biofilm inhibition activity. These findings highlight the potential of myristic- and palmitic-acid-based QASs as promising candidates for next-generation disinfectant formulations, particularly in applications where strong biofilm inhibition activity is essential. Antimicrobial ; Ammonium ; Biofilm ; Chemistry ; Quaternary ; Organic chemistry ; Bacteria ; Biology Antimicrobial agents and applications ; Synthesis and Characterization of Heterocyclic Compounds ; Chemical Synthesis and Reactions