jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Uğur Işık
Source: Middle East Journal of Science (article, 2025-12-30)
Field: Materials Science — Materials Chemistry

PREPARATION AND CHARACTERIZATION OF ACTIVATED CARBON FROM ACORN CUPS VIA HCl-FeCl2 CO-ACTIVATION FOR HYDROGEN GENERATION THROUGH NaBH4 SOLVOLYSIS This current study reports the synthesis, characterization, and optimization of a novel catalyst (Ac-HCl-Fe) derived from Acorn cups biomass waste for hydrogen production via sodium borohydride (NaBH4) solvolysis. The catalyst characterization was conducted using FTIR, SEM, and SEM-EDX techniques. Catalytic performance tests showed the efficiency of Ac-HCl-Fe in hydrogen generation, with parameters including catalyst loading, NaBH4 quantity, and reaction temperature significantly influencing the kinetics. Remarkably, the NaBH4 methanolysis reaction catalyzed by Ac-HCl-Fe was completed in 4.0 minutes, while the NaBH4 solvolysis in a binary propylene glycol/methanol (1:1, v/v) solvent system reached completion within just 0.9 minutes, producing a similar volume of hydrogen (~670 mL). The HGR was determined to be 68,300 mL min⁻1gcat⁻1 for the NaBH4 solvolysis reaction conducted in a binary propylene glycol/methanol (1:1, v/v) solvent system at 30 °C. In addition, the effective activation energy was calculated to be 32.36 kJ/mol, that is relatively low compared to other activated carbon-based catalysts reported for similar applications. Overall, the results show that Ac-HCl-Fe is a promising, efficient, and sustainable catalyst for hydrogen generation by solvolysis of NaBH4, especially in binary solvent systems. Solvolysis ; Catalysis ; Activated carbon ; Hydrogen production ; Sodium borohydride ; Hydrogen Hydrogen Storage and Materials ; Hybrid Renewable Energy Systems ; Electrocatalysts for Energy Conversion
Authors: Yaguang Liu | L T Hu | Binbin Liu | Zheng Qu
Source: Frontiers in Chemistry (article, 2025-09-09)
Field: Chemistry — Organic Chemistry

Membrane-targeting antibacterial isoniazid schiff base against S. aureus and biofilms These results demonstrate that C5 possesses a multifunctional mechanism of action, combining direct bactericidal activity through membrane targeting with anti-biofilm efficacy and immunomodulatory properties. This multifaceted profile highlights its strong potential as a promising candidate for combating resistant bacterial infections. Biofilm ; Isoniazid ; Schiff base ; Bacteria ; Antibacterial activity ; Antibiotics ; Staphylococcus aureus ; Antibiotic resistance Antimicrobial agents and applications ; Phenothiazines and Benzothiazines Synthesis and Activities ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Sirilak Kamonwannasit | Bung-on Prajanban | Orrasa Prasitnok | Piaw Phatai | Agarat Kamcharoen
Source: Trends in Sciences (article, 2025-07-30)
Field: Chemistry — Organic Chemistry

Phytochemical Profiling and Bactericidal Mechanism of Crinum wattii Extracts Crinum wattii Baker, a perennial herb from the Amaryllidaceae family, was studied for its phytochemical content and antibacterial activity. Aqueous (AQE), ethanol (ETE), ethyl acetate (EAE), and chloroform (CFE) extracts from bulb samples were analyzed using colorimetric assays and high-performance liquid chromatography (HPLC). The ETE contained 47.93 mg/g of lycorine, suggesting its use as a quality control marker. AQE, EAE, and ETE showed high levels of tannins, flavonoids, and phenolics, respectively. Antibacterial activity was evaluated via disc diffusion method, revealing ETE as the most potent, especially against Bacillus cereus and Bacillus subtilis. Transmission electron microscopy (TEM) and scanning electron microscopy (SEM) revealed ETE-induced bacterial lysis and abnormal elongation, while Fourier Transform Infrared (FT-IR) spectroscopy indicated reductions in protein amides, polysaccharides, ester lipids, and nucleic acids, alongside an increase in phospholipids. These findings suggest that ETE disrupts bacterial protein, DNA, and cell wall synthesis in Bacillus subtilis, as evidenced by FT-IR analysis and ultrastructural changes. However, further molecular-level studies are required to identify the specific targets and mechanisms involved. In summary, C. wattii ETE, rich in lycorine and phenolics, exerts bactericidal effects through a lysis-based mechanism. HIGHLIGHTS Crinum wattii extracts demonstrate strong potential as natural antibacterial agents against resistant bacterial strains. The ethanolic extract (ETE) contained 47.93 mg/g of lycorine, supporting its use as a quality control marker. ETE exhibited the highest antibacterial activity, notably against Bacillus cereus and Bacillus subtilis. SEM and TEM analyses confirmed ETE-induced bacterial lysis and abnormal elongation of bacterial cells. FT-IR analysis revealed that ETE disrupts bacterial proteins, DNA, cell wall integrity, and membrane components. GRAPHICAL ABSTRACT Bacillus cereus ; Phytochemical ; Lysis ; Antibacterial activity ; Bacterial cell structure ; Cereus ; Bacteria ; Staphylococcus epidermidis Chemical synthesis and alkaloids
Authors: Aly Abdou | Mai M. Khalaf | Hany M. Abd El‐Lateef
Source: Applied Organometallic Chemistry (article, 2025-04-20)
Field: Chemistry — Organic Chemistry

Synthesis and Characterization of Octahedral Ni(II) and Cu(II) Complexes With Imidazole‐Based Ligands: Structural, DFT, and Molecular Docking, Enhanced Antimicrobial, and Anti‐Inflammatory Activity ABSTRACT This study presents the synthesis, characterization, and biological evaluation of novel Ni(II) and Cu(II) metal complexes formed with imidazoleacetic acid (IA) and an imidazole‐based ligand (IM). The novelty of this work lies in the development of these metal–ligand frameworks and their enhanced biological properties, which surpass those of their free ligands. A comprehensive suite of analytical techniques, including elemental analysis, IR spectroscopy, magnetic moment measurements, electronic spectra, mass spectrometry, thermal analysis, and DFT calculations, confirmed the successful formation of the NiIAIM and CuIAIM complexes with a 1:1:1 (M:IA:IM) stoichiometry and octahedral geometry. DFT calculations revealed that metal coordination effectively lowered the energy gap, increasing the complexes softness and reactivity, thereby enhancing their predicted biological activity. Antimicrobial studies demonstrated that both NiIAIM and CuIAIM complexes exhibited superior antibacterial potency against Gram‐positive and Gram‐negative bacteria compared to their free ligands, with activity comparable to the standard antibiotic Chloramphenicol. Furthermore, both complexes showed significant antifungal efficacy against Candida albicans and Aspergillus niger , again outperforming the uncoordinated ligands. Minimum inhibition concentration (MIC) values further validate their potent antimicrobial effects. Additionally, the complexes displayed promising anti‐inflammatory activity, with the CuIAIM complex demonstrating the highest potency, approaching the efficacy of standard drugs based on IC 50 values. Molecular docking studies against DNA gyrase B confirmed the CuIAIM complex as the most potent candidate, showing strong binding affinity through multiple hydrogen bonds with key amino acid residues, highlighting its potential antibacterial mechanism. In conclusion, the synthesized NiIAIM and CuIAIM complexes represent promising new antimicrobial and anti‐inflammatory agents, with significantly enhanced biological activity compared to their free ligands. These findings pave the way for further exploration of metal‐based therapeutics in combating infectious diseases and inflammation. Chemistry ; Imidazole ; Antimicrobial ; Octahedron ; Docking (animal) ; Stereochemistry ; Combinatorial chemistry ; Crystallography ; Crystal structure ; Organic chemistry Synthesis and biological activity ; Metal complexes synthesis and properties ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Radhika Mane | Deepak A. Yaraguppi | Zabin K. Bagewadi | Kantharaju Kamanna
Source: 3 Biotech (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Organocatalysed synthesis of N-(4-oxo-2-phenyl-1,2-dihydroquinazolin-3(4H)-yl)isonicotinamide: computational, electrochemical, drug-likeness and antimicrobial studies Chemistry ; Isonicotinamide ; Combinatorial chemistry ; Lipinski's rule of five ; Aldehyde ; Electrochemistry ; Antimicrobial ; Carbon-13 NMR ; Docking (animal) ; Sodium bisulfite ; Ligand (biochemistry) ; Isatin ; Catalysis ; Medicinal chemistry ; Organic chemistry ; Stereochemistry ; Molecule ; Hydrogen bond ; Biochemistry Quinazolinone synthesis and applications ; Multicomponent Synthesis of Heterocycles ; Synthesis and biological activity
Authors: Yuni Fatisa | Arif Yasthophi | Elviyenti Elviyenti | Ihsan Ikhtiaruddin | Neni Frimayanti | Hilwan Yuda Teruna | Jasril Jasril
Source: Jurnal Kimia VALENSI (article, 2025-05-31)
Field: Chemistry — Organic Chemistry

A Novel Benzenesulfonylurea-Substituted Pyridazinone Derivative with Antidiabetic Effect as the Peroxisome Proliferator-activated Receptor (PPAR-γ) Agonist Peroxisome Proliferator-activated Receptor (PPAR-γ) protein is one of the target proteins for insulin sensitivity therapy in Type 2 DM. PPAR-γ has a key role as a nuclear receptor that regulates the expression of several metabolism-related genes. This research aims to synthesize a novel benzenesulfonylurea-substituted pyridazinone derivative, namely (E)-N'-(1-(4-(3-(4-methoxyphenyl)-6-oxopyridazin-1(6H)- yl)phenyl)ethylidene)-4-methylbenzenesulfonohydrazide (8) and predicted it activity as the PPAR-γ agonist using a molecular docking approach and ADMET profiles. The compound 8 was obtained through a Schiff base condensation reaction between compound 6, p-tosyl hydrazine, and a glacial acetic acid catalyst using monowave. The purity of the compound was determined by TLC test, and melting point measurement. The structure was confirmed through FTIR, 1H-NMR, C-NMR and HRMS analysis. Molecular docking studies were carried out on the crystal structure of the human PPAR-γ Ligand Binding Domain target protein in complex with the α-aryloxyphenyl acetic acid agonist (PDB ID 1ZEO). The results of the docking show that compound 8 has a lower binding free energy than rosiglitazone (positive control) with a free energy value (S score) = -13.513 kcal/mol and -8.3089 kcal/mol, respectively. Compound 8 can form two hydrogen bonds with residues His323 and Ser289, π-π interactions with Phe363 and π-H interactions with Cys285. The interactions are similar to the interaction between the native ligand agonists α-aryloxyphenyl acetic acid and rosiglitazone with the target protein. Furthermore, compound 8 is predicted to have a moderate ADME profile. The results support that compound 8 can be developed as a PPAR-γ agonist candidate for the antidiabetic therapeutic agent. Peroxisome proliferator-activated receptor ; Agonist ; Peroxisome ; Chemistry ; Receptor ; Pharmacology ; Peroxisome proliferator-activated receptor gamma ; Derivative (finance) ; Peroxisome proliferator ; PPAR agonist ; Endocrinology ; Internal medicine ; Medicine ; Biochemistry ; Business Quinazolinone synthesis and applications ; Peroxisome Proliferator-Activated Receptors ; Synthesis and biological activity
Authors: Atul Kumar Tiwari | Roger J. Narayan
Source: Biosensors (review, 2025-09-09)
Field: Materials Science — Materials Chemistry

Role of Polymeric Stabilizing Agents as a Molecular Spacer in Gold Nanoparticle-Mediated FRET-Based Biosensing In FRET-based sensing, the interaction between the analytes and metal nanoparticles is significantly regulated by the physicochemical characteristics of the nanoparticles, such as their shape, size, zeta potential, surface-linked ligands, doping, pH of the medium, particle surface roughness, and lattice structure (atomic arrangements). During the synthesis process, to avert the aggregation of gold nanoparticles (AuNPs), synthetic polymers (including polyethylene glycol, polyethyleneimine, and poly-N-vinylpyrrolidone) and natural polymers (such as chitosan, starch, gellan, welan, and κ-carrageenan) are frequently employed for stabilization. This stabilization is accomplished through mechanisms such as steric repulsion and electrostatic stabilization, which form a protective layer around AuNPs. These stabilizing polymers act as molecular spacers in nanoparticle-based FRET sensing, enabling the precise regulation of the molecular distance between the acceptor and donor fluorophore molecules. This regulation enhances the efficiency and sensitivity of FRET assays. By modifying the length and flexibility of the spacer polymer, researchers can adjust the spacing between fluorophores, ensuring effective energy transfer and the accurate detection of target molecules. However, there is a limited understanding of the role and broad application of these molecular spacers in nanoparticle-mediated FRET-based sensing of various analytes. Consequently, this review explores different fundamental aspects of FRET, polymeric stabilization of gold nanoparticles, and various polymeric spacers in FRET-based sensing, along with the recent advancements and challenges associated with this approach. Polymer ; Förster resonance energy transfer ; Fluorophore ; Biosensor ; Nanoparticle ; Zeta potential ; Colloidal gold ; Steric effects Nanocluster Synthesis and Applications ; Advanced Nanomaterials in Catalysis ; Advanced biosensing and bioanalysis techniques
Authors: N. Mujawar | Jameel Ahmed S. Mulla
Source: International Journal of Pharmaceutical Sciences and Drug Research (article, 2025-07-30)
Field: Materials Science — Biomaterials

Lipid Hybrid Nanoparticles in Cancer Therapy: A Promising Nanotechnology-Based Drug Delivery System Cancer is one of the leading causes of mortality worldwide, with an increasing global burden and significant disparities in its incidence and treatment. Hybrid nanoparticles (LHNPs) represent a cutting-edge advancement in nanotechnology-based drug delivery for cancer therapy. These nanoparticles combine lipid carriers' biocompatibility with polymeric nanoparticles' structural stability, resulting in improved drug solubility, controlled release, and enhanced tumour targeting. LHNPs enhance drug delivery to cancer sites through both passive and active targeting strategies, leveraging the enhanced permeability and retention (EPR) effect along with ligand-based targeting to increase drug concentration at tumor locations. The formulation of LHNPS involves various preparation techniques, including high-pressure homogenisation, solvent evaporation, and nanoprecipitation, ensuring stability and optimal drug loading efficiency. Their structural composition consists of a lipid matrix encapsulating a hydrophilic or hydrophobic drug core, allowing versatile drug delivery applications. Characterisation techniques such as dynamic light scattering (DLS), zeta potential analysis, and transmission electron microscopy (TEM) assess particle size, surface charge, and morphology, which are crucial for therapeutic efficacy. Despite their advantages, challenges such as large-scale manufacturing, long-term stability, and potential cytotoxicity require further research. The integration of LHNPs into cancer therapy offers a promising approach to overcoming conventional treatment limitations, enhancing patient outcomes with reduced systemic toxicity. Drug delivery ; Biocompatibility ; Drug ; Zeta potential ; Cancer ; Targeted drug delivery ; Nanoparticle ; Dynamic light scattering Nanoparticle-Based Drug Delivery ; Computational Drug Discovery Methods ; Cancer Research and Treatment
Authors: Yefei Nan | Xinyi Wang | Wenzhen Wang | Xiaoli Jia | Xia Li | Keting He | Dake Zhang | Dingyuan Deng
Source: Journal of Polymer Science (article, 2025-12-22)
Field: Materials Science — Polymers and Plastics

Design and Synthesis of a Bio‐Based <scp>DOPO</scp> ‐ <scp>ITA</scp> Flame‐Retardant Monomer for Modifying <scp> CO <sub>2</sub> </scp> ‐Based Polycarbonates ABSTRACT This study tackles the poor flame retardancy of CO 2 ‐based poly(propylene carbonate) (PPC) by synthesizing a known biobased phosphorus‐containing monomer, DOPO‐ITA, and for the first time, incorporating it as a flame‐retardant functional third monomer into the copolymerization of CO 2 and propylene oxide, yielding flame‐retardant PPCD. Structural characterization confirmed the successful synthesis. PPCD exhibited outstanding flame retardancy, with a limiting oxygen index of 32.2%, a V‐0 rating, and no melt dripping. SEM analysis provided insights into the flame‐retardant mechanism. Thermal analysis showed a 51% increase in initial decomposition temperature and a 36% rise in glass transition temperature, indicating significantly improved thermal stability. Mechanically, tensile strength and Young's modulus increased by 143% and 420%, respectively. This work presents an efficient, eco‐friendly strategy for enhancing the flame retardancy of CO 2 ‐based polycarbonates and highlights the promise of biobased phosphorus‐containing flame retardants in sustainable materials. Limiting oxygen index ; Monomer ; Copolymer ; Glass transition ; Thermal decomposition ; Polymer ; Ultimate tensile strength ; Dynamic mechanical analysis ; Izod impact strength test Flame retardant materials and properties ; Carbon dioxide utilization in catalysis ; Polymer Foaming and Composites
Authors: Tian Cao | Yan Wang | Shiping Zhan | Wenqian Ding | Xiaowei Wu
Source: Organic Chemistry Frontiers (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

A general rhodium-catalyzed regioselective C–H functionalization: accessing heteroarylated and alkenylated arenes An efficient rhodium-catalyzed C–H heteroarylation and alkenylation of pyridotriazoles and ortho -aryl heterocycles with iodonium ylides is reported. This strategy enables the synthesis of heteroarylated and alkenylated heterocycles and arenes. Regioselectivity ; Catalysis ; Reaction conditions ; Benzene derivatives Catalytic C–H Functionalization Methods ; Cyclopropane Reaction Mechanisms ; Oxidative Organic Chemistry Reactions
Authors: Isabelle B. Pickles | Thamy Lívia Ribeiro Côrrea | Hermen Kroesbergen | G.J. Davies
Source: Biochemical Journal (review, 2025-07-01)
Field: Chemistry — Organic Chemistry

Activity-based probes for dynamic characterisation of polysaccharide-degrading enzymes Carbohydrate-active enzymes play essential roles in polysaccharide degradation, yet their biochemical characterisation remains challenging - especially in the face of rapidly expanding genomic and structural data. Standard annotations often overlook critical properties such as expression patterns, enzyme stability and substrate specificity, which are key to understanding function in biological and industrial contexts. Activity-based probes (ABPs) offer a direct solution by enabling selective detection of active enzymes within complex systems. This review focuses on ABPs for retaining glycosidases, tracing their development from early applications in medical diagnostics to emerging uses in biomass degradation. We examine recent advances in scaffold design - including fluorosugars, epoxides, aziridines and cyclic sulphates - and their utility in enzyme profiling, inhibitor discovery and biotechnology. Current ABPs remain limited: they cannot yet target inverting enzymes and other classes lacking nucleophilic residues, a gap that may be bridged through computational modelling and AI-guided probe development. Looking forward, integration of ABPs with enzyme engineering and design holds promise for unlocking new classes of biocatalysts tailored for industrial and biomedical use. Computational biology ; Enzyme ; Tracing ; Biochemistry ; Protein engineering ; Function (biology) ; Biology ; Systems biology ; Biochemical engineering ; Chemistry ; Combinatorial chemistry ; Computer science ; Cell biology ; Engineering Carbohydrate Chemistry and Synthesis ; Enzyme Catalysis and Immobilization ; Amino Acid Enzymes and Metabolism
Authors: Yeonwoo Jang | Amal Babu | Sahil Chahal | Arathy Vasukutty | James J. Moon | In‐Kyu Park | Hansoo Park
Source: Research Square (preprint, 2025-08-14)
Field: Materials Science — Biomaterials

AI-guided design of a CXCR4-targeted core–shell nanocarrier for co-delivery of berberine/paclitaxel in cancer therapy Nanocarriers ; Paclitaxel ; Liposome ; Cancer therapy ; Combination therapy ; Nanoparticle ; Cancer Nanoparticle-Based Drug Delivery ; Cancer, Stress, Anesthesia, and Immune Response ; Advanced Drug Delivery Systems
Authors: N. Matinise
Source: Scientifica (review, 2025-01-01)
Field: Materials Science — Materials Chemistry

Recent Advances Review in Plant Extracts‐Driven Green Synthesis of Binary‐Metal Oxide Nanomaterials for Sustainable Nanotechnology This review highlights recent advancements in the development of environmentally sustainable and reliable methods for the bio-fabrication of binary metal oxide nanomaterials through plant extract-mediated green methods, with a particular emphasis on <i>Moringa oleifera.</i> Known for its rich profile of bioactive compounds, including vitamins, flavonoids, and phenolic acids, it serves as a natural reducing, capping, and chelating agent, facilitating the formation of bimetallic oxide nanostructures (zinc cobalt, zinc iron, and zinc zirconate) through bio-fabrication processes. The plant-derived agents from <i>M. oleifera</i> enhance nanomaterial properties, including catalytic activity, stability, and surface area, making them highly suitable for diverse applications in environmental remediation, biomedicine, energy, and sensing technologies. The motivation for this strategy arises from the necessity for eco-friendly, cost-efficient, and scalable techniques that reduce toxicity and eliminate hazardous chemicals. The review elaborates on the mechanisms underlying the formation of bimetallic oxide nanostructures, specifically zinc cobalt (ZnCo<sub>2</sub>O<sub>4</sub>), zinc iron (ZnFe<sub>2</sub>O<sub>4</sub>), and zinc zirconate (ZnZrO<sub>3</sub>), through chemical reactions between salt precursors and bioactive compounds extracted from <i>M. oleifera</i> plant natural extract. It emphasizes the principles of green synthesis that align with sustainable nanotechnology, promoting reduced toxicity and cost-effectiveness. This approach addresses the increasing demand for eco-friendly synthetic pathways utilizing plants like <i>M. oleifera,</i> microorganisms, and other biological sources, thereby advancing green chemistry and enabling the development of nanomaterials with enhanced functionalities for practical applications. Nanomaterials ; Bimetallic strip ; Zinc ; Green chemistry ; Oxide ; Nanoparticle Nanoparticles: synthesis and applications ; Magnesium Oxide Properties and Applications ; Moringa oleifera research and applications