jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Diana AbdAlkreem Al-Rifaie | Zainab Mohammed | Rabeah T Mahmood | Malath Khalaf Rasheed | Ali Taha | Othman Rashid Al Samarrai
Source: Cellular and Molecular Biology (article, 2025-04-15)
Field: Chemistry — Organic Chemistry

Synthesis and characterization of some thiazolidine 4-one derivatives derivedfrom Schiff bases, and evaluation of their antibacterial and antifungal activity Schiff bases compounds were synthesized by reaction of the Benzidine with different aldehydes and ketones by using microwave method to obtain compounds (N1-N5). Thiazolidine 4-one compounds were prepared by the cyclization of Schiff bases with thioglycolic acid to obtain thiazolidine 4-one compounds (N6-N10). The prepared compounds were characterized by physical methods, through melting points and color, as well as by spectroscopic methods such as FT-IR and 1H-NMR. The purity of the prepared compounds was evaluated using TLC. The bioactivity of these compounds was tested on the growth of one type of a fungus of the yeast variety Candida was studied and type of bacterial isolates of Bacillus pumilus and the standard fungicide (Nystatin) of the fungus was used and the standard antibiotic (neomycin sulfate) of bacteria and the results indicate that the synthesized compounds have the ability to inhibit the fungus and bacteria used by using different concentrations. Molecular docking studies were conducted to examine how some of the synthesized compounds bind to the putative target, Protein structures i.e. HER2 (PDB ID: 1N8Z), Carcinoembryonic antigen (PDB ID; 2VER), BRCA1 (PDB ID 4OFB), BRCA2 (PDB ID 1MJE). Thiazolidine ; Antifungal ; Combinatorial chemistry ; Chemistry ; Schiff base ; Antibacterial activity ; Stereochemistry ; Organic chemistry ; Microbiology ; Biology ; Bacteria Synthesis and biological activity ; Synthesis and Characterization of Heterocyclic Compounds ; Metal complexes synthesis and properties
Authors: Huda Hadi Nima | Ahmed Hassen Shntaif
Source: Journal of Umm Al-Qura University for Applied Sciences (article, 2025-04-10)
Field: Chemistry — Organic Chemistry

Synthesis of new pyrimidine derivatives and study their antibacterial activity: Computational and in vitro assessment In vitro ; Pyrimidine ; Antibacterial activity ; Combinatorial chemistry ; Chemistry ; Computer science ; Stereochemistry ; Biology ; Biochemistry ; Bacteria ; Genetics Synthesis and biological activity ; Cancer therapeutics and mechanisms ; Phenothiazines and Benzothiazines Synthesis and Activities
Authors: Jayesh Patil | T. M. Jori | Muhammad Babar | Sachin S. Sakate | Satish K. Pardeshi | Rohidas M. Jagtap
Source: Discover Chemistry. (article, 2025-11-12)
Field: Chemistry — Organic Chemistry

Temperature dependent glycine-oxalate assisted synthesis of CuO nanocrystallites for catalytic reduction of 4-nitrophenol in water The reduction of toxic 4-nitrophenol (4-NP) to commercially significant 4-aminophenol (4-AP) is constantly appreciated in a circular economy relevance. The temperature dependent synthesis of set of CuO materials (CuO-1 A to CuO-5B) was achieved via. glycine and oxalate precursor calcination route. The calcination temperatures for the precursors having varied proportion of glycine and sodium oxalate were determined by TG-DSC analysis as 400℃ and 600℃ to afford CuO-A and CuO-B series materials. The optical property and surface functionalities of the CuO materials were studied using UV and FT-IR spectroscopy respectively. The dominance of monoclinic ‘CuO’ phase along with minor ‘Cu2O and metallic Cu’ phases at low temperature and high oxalate concentration synthesis was perceived by XRD analysis of the materials. The surface morphology and elemental composition of the materials was explored using SEM-EDS analysis exhibiting coral-like to flowery morphology. In a mild and aqueous medium environmentally benign catalysis approach, the as synthesized CuO materials were applied towards the reduction of toxic 4-NP to commercially important 4-AP using NaBH4. In catalyst screening, the CuO-2B was found to be effective catalyst for rapid reduction of the 4-NP with higher reaction rate revealed from the kinetic studies. Among the studied catalysts, the CuO-2B obtained at 600℃ calcination temperature was found to be most effective in screening experiments with higher Kapp value, 0.166 min− 1 with R2 value 0.951 with 98.71% of 4-Nitrophenol (4-NP) reduction in 25 min. The comparatively faster reduction reaction in case of CuO-2B is may be due to a synergistic effect of fine flowery morphology, initial absence of metallic Cu phase and lower crystallite size. The 10 mg of CuO-2B, 20 mgL− 1 initial concentration of 4-NP and 5 mg amount of NaBH4 respectively was found to be optimum reaction conditions for efficient reduction of 4-NP to 4-Aminophenol (4-AP) in water. Calcination ; Oxalate ; Catalysis ; Monoclinic crystal system ; Sodium oxalate ; Aqueous solution ; Metal Nanomaterials for catalytic reactions ; Copper-based nanomaterials and applications ; Catalysis for Biomass Conversion
Authors: Enhui Jiang | Yan Yan | Yongsheng Yan
Source: Catalysts (article, 2025-09-04)
Field: Chemistry — Inorganic Chemistry

Copper Active Sites in Metal–Organic Frameworks Advance CO2 Adsorption and Photocatalytic Conversion The photocatalytic reduction of CO2 into high-value chemicals utilizing solar energy represents a sustainable approach to mitigating greenhouse gas emissions and advancing renewable chemical production. Recently, copper-based metal–organic frameworks (Cu-MOFs) have been extensively researched for their potential in photocatalytic CO2 reduction, due to their high affinity for capturing CO2, the presence of unsaturated Cu sites, and their advantageous photochemical properties. In this review, we first provide an overview of Cu active sites in the secondary building units (SBUs) of MOFs, focusing on their selective adsorption of CO2 gas and analyzing the mechanisms of the multi-electron transfer processes involved in Cu-based photocatalytic reduction of CO2. Ultimately, this article outlines the existing obstacles and suggests potential avenues for future research. Photocatalysis ; Adsorption ; Environmental science ; Copper ; Environmental chemistry ; Chemistry ; Organic chemistry ; Catalysis Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; CO2 Reduction Techniques and Catalysts
Authors: Limei Zhang | Huatai Zhu | Yuting Ren | Peng Ye | Jiandu Lei
Source: Nano Research (article, 2025-02-11)
Field: Chemistry — Organic Chemistry

Ferrocene conjugated glutathione consumption for enhanced ferroptosis therapy and chemotherapy As the backbone of tumor therapy, chemotherapy is prone to tumor resistance due to its apoptotic pathway. Ferroptosis, as an effective form of non-apoptotic cell death, can overcome chemotherapy apoptosis-induced resistance. Therefore, the combination of chemotherapy and ferroptosis is a highly promising tumor treatment strategy. However, high glutathione (GSH) and insufficient intracellular iron content in the tumor environment limit the efficiency of ferroptosis-mediated anticancer. Not only that, simultaneous intracellular delivery of iron sources, ferroptosis inducers, and chemotherapeutic agents remains a major challenge. Here, we constructed a self-assembled nano prodrug system to co-deliver iron sources, ferroptosis inducers, and anti-cancer drugs for combined ferroptosis and chemotherapy. In the tumor microenvironment, high levels of GSH triggered redox-responsive disulfide bonding, which induced the disassembly of this nano prodrug system (PFSH@HCPT), releasing hydroxycamptothecin (HCPT), honokiol (HNK) and ferrocene (Fc). HCPT induced cell death via apoptosis and Fc triggered the Fenton reaction, which induced ferroptosis. HNK inhibited the activity of glutathione peroxidase 4 (GPX4) to enhance ferroptosis, and on the other hand, it further induced cell death via apoptosis. Meanwhile, the combined strategy of HNK-mediated resistance and ferroptosis-induced resistance mechanism further overcame the resistance of HCPT and significantly improved the therapeutic efficacy. This nano prodrug system realized the “multi-machine integrated” therapeutic efficacy and showed great therapeutic potential, which may open up a new way for effective cancer treatment. Ferrocene ; Glutathione ; Conjugated system ; Chemotherapy ; Chemistry ; Cancer research ; Pharmacology ; Biochemistry ; Nanotechnology ; Materials science ; Medicine ; Internal medicine ; Organic chemistry ; Enzyme ; Physical chemistry ; Electrochemistry Ferrocene Chemistry and Applications ; Radiopharmaceutical Chemistry and Applications ; Ferroptosis and cancer prognosis
Authors: Ingrid Pelgrims | Annabelle Verberckmoes | Ignaty Efimov | Paul Van Steenberge | Dagmar D’hooge | Mariya Edeleva
Source: Polymers (article, 2025-12-15)
Field: Materials Science — Polymers and Plastics

Structural Defects and Processing Limitations for Polymer Film Blowing Applications: A Comprehensive Review of Conventional and Emerging Sustainable Technologies This review provides an in-depth look at the key process limitations and (structural) defects encountered in the production of polymer films via film blowing extrusion technology. Film blowing is the most widely used method for producing plastic films across various industries, with its increasing demand driven by flexible packaging needs. Overcoming the challenges of this complex production process is essential for ensuring high quality and meeting the growing demand for modern applications, taking into account polymer circularity. In the first part of this paper, the focus is on conventional films, generally polyolefin single-layer films. Common defects such as bubble instability, gauge variations, wrinkles, melt fractures, optical defects, blocking, and surface imperfections like fish eyes are discussed. The most important causes behind these issues are elaborated on, including various molecular and processing parameters, with this paper also offering practical mitigating strategies. In the second part, the specific process limitations and defect types associated with emerging sustainable film technology are focused on, covering films made from recycled materials, biodegradable polymers, polymer blends, and multilayer and machine-direction oriented (MDO) films. While these innovative films offer significant advantages in terms of sustainability and property enhancement, they also present additional points of attention. Also, effective mitigation strategies for addressing these technical issues are incorporated. Overall, this study provides a comprehensive review of film blowing defects, contributing to improved process control, reduced waste, and the production of high-quality films that meet modern requirements. By identifying the root causes of common defects and discussing viable solutions, this review plays a key role in advancing the efficiency, consistency, and sustainability of film blowing technology by presenting a combined experimental and modelling approach that can be used in future work. Process (computing) ; Sustainability ; Polyolefin ; Production (economics) ; Emerging technologies ; Blowing agent Polymer Foaming and Composites ; Rheology and Fluid Dynamics Studies ; Polymer crystallization and properties
Authors: M. M. Manvelyan | Eleonora Manvelyan | Vladimir Baturin | N. D. Bunyatyan
Source: RESEARCH RESULTS IN BIOMEDICINE (article, 2025-04-03)
Field: Chemistry — Organic Chemistry

Spectrum of anti-inflammatory, anti-infectious and anti-tumor activity of quinazoline and quinazolinone derivatives (review) Background: A new class of medicinal compoundsderivatives of quinazoline and quinazolinone have been actively studied in recent years, on their basis drugs with polyvalent influence are created. Quinazolinone ; Anti-inflammatory ; Broad spectrum ; Medicine ; Pharmacology ; Chemistry ; Combinatorial chemistry Quinazolinone synthesis and applications ; Synthesis and Characterization of Heterocyclic Compounds ; Synthesis and biological activity
Authors: Chen Chen | Warwick Duncan | Natalie J. Medlicott | Ghsaq M. Alhamdani | Dawn Coates
Source: International Journal of Molecular Sciences (review, 2025-10-20)
Field: Chemistry — Organic Chemistry

Chitosan-Based Nanoencapsulation of Mānuka Oil for Periodontal Treatment Periodontal diseases are local bacterial infections that cause inflammation in periodontal (gum) tissues, significantly impacting a patient's quality of life. Current clinical treatment, such as scaling and root planing combined with antibiotics, shows drawbacks, including antibiotic resistance. The potential of plant-derived bioactives with antimicrobial properties has led to growing interest in the biomedical field. Mānuka oil, an essential oil derived from the Leptospermum scoparium plant, is a potential candidate with known antibacterial and anti-inflammatory properties. Formulation of natural oils for delivery, sustained release, and substantivity in the oral environment is challenging. The integration of nanoencapsulation technology offers the potential to prolong the release time, as well as enhance biocompatibility and address the current therapeutic requirements. Microfluidics enables precise nanoparticle synthesis, while chitosan, due to its antimicrobial activity, muco-adhesion, and biocompatibility, represents a promising encapsulation polymer. This paper aims to review antimicrobial essential oils and nanoencapsulation methods, highlighting the application of microfluidics in developing mānuka oil-loaded chitosan nanoparticles for local delivery in periodontal treatment. Antimicrobial ; Biocompatibility ; Scaling and root planing ; Drug delivery ; Essential oil ; Anti-Infective Agents Carbohydrate Chemistry and Synthesis ; Food Chemistry and Fat Analysis ; Surfactants and Colloidal Systems
Authors: Vladimı́r Pouzar | Vojtěch Štejfa | Michal Fulem | Květoslav Růžička
Source: Journal of Physical and Chemical Reference Data (article, 2025-03-01)
Field: Chemistry — Organic Chemistry

Recommended Sublimation Pressures and Enthalpies for Biphenyl and <i>trans</i>-Stilbene Measurement of sublimation enthalpies, especially for low-volatility compounds, is challenging using traditional calorimetric methods, as well as indirect methods via the Clapeyron equation. To ensure consistency across laboratories, the International Confederation for Thermal Analysis and Calorimetry Working Group Thermochemistry established several reference materials in 1999. This work extends previous research by providing reliable sublimation pressures and enthalpies for biphenyl and trans-stilbene, proposed in 1999 as tertiary reference materials. Using STAT8 and STAT9 apparatuses, experiments were conducted to measure the sublimation and saturated liquid pressures for biphenyl (286–363 K) and trans-stilbene (323–433 K). These new data on vapor pressure were supplemented by ideal-gas heat capacities calculated by combining statistical thermodynamics and density functional theory calculations and heat capacity measurements using Tian–Calvet calorimetry. Calculated ideal-gas heat capacities and critically assessed experimental data on sublimation/saturated liquid pressure, condensed-phase heat capacities, fusion properties, and sublimation enthalpies were subsequently treated simultaneously to obtain a consistent description of the sublimation and vaporization thermodynamic properties. The results show that biphenyl and trans-stilbene meet the criteria for becoming primary reference materials for sublimation pressures and enthalpies. Chemistry ; Biphenyl ; Sublimation (psychology) ; Standard enthalpy of formation ; Computational chemistry ; Physical chemistry ; Organic chemistry Chemical Thermodynamics and Molecular Structure ; Phase Equilibria and Thermodynamics ; Thermal and Kinetic Analysis
Authors: Sayra Orozco | E. Martínez-Aguilar | Carolina Belver | Jorge Bedia | Michel Rivero
Source: Environmental Science and Pollution Research (article, 2025-05-08)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Simulation and experimentation of iron-doped liquid metal-based gallium oxide photocatalysts for environmental applications harnessing solar energy Gallium-based liquid metals (GLM) have emerged as promising materials for cutting-edge technologies. However, their increased use raises environmental concerns. Sustainable strategies, such as using them as nanophotocatalyst precursors, can help mitigate these impacts. In this work, gallium oxides doped with different atomic ratios of Ga:Fe (100:0, 80:20, 70:30, and 50:50) were synthesized from GLM, characterized, and evaluated in the degradation of an emergent pollutant (acetaminophen). The study considers theoretical modeling through the density functional theory. The photocatalysts were characterized by different techniques to investigate and corroborate the effect of iron on the structural, optical, and morphological properties. The results showed that Fe content influences the properties of gallium oxides. After Fe doping, the band gap of FeGO<sub>x</sub> decreases to 3.21-2.78 eV. All materials showed photocatalytic activity in the visible region ( <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mrow><mml:msub><mml:mi>k</mml:mi> <mml:mn>1</mml:mn></mml:msub> <mml:mo>=</mml:mo> <mml:mn>0.00324</mml:mn> <mml:mo>-</mml:mo> <mml:mn>0.00562</mml:mn></mml:mrow> </mml:math> min <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mmultiscripts><mml:mrow></mml:mrow> <mml:mrow></mml:mrow> <mml:mrow><mml:mo>-</mml:mo> <mml:mn>1</mml:mn></mml:mrow> </mml:mmultiscripts> </mml:math> under visible illumination), reaching 65-80% mineralization under visible light, with similar performances under UVA light, making them suitable for use under solar radiation. Among the synthesized materials, FeGO<sub>30</sub> displayed the best structural, optical, and morphological properties. Theoretical and experimental results are consistent. Several experiments were conducted using electron, proton, superoxide, and hydroxyl radical scavengers, suggesting that the reaction mechanism of Ac degradation could occur via HO<sup>•</sup> radicals or oxidation through holes. Additionally, a band diagram is proposed for the FeGO<sub>x</sub> materials. Gallium ; Doping ; Materials science ; Algorithm ; Analytical Chemistry (journal) ; Computer science ; Chemistry ; Environmental chemistry ; Metallurgy ; Optoelectronics Ga2O3 and related materials ; ZnO doping and properties ; Advanced Photocatalysis Techniques
Authors: Tagreed N-A Omar | Shahad R. Abid-Alkhalik
Source: Iraqi Journal of Pharmaceutical Sciences ( P-ISSN 1683 - 3597 E-ISSN 2521 - 3512) (article, 2025-02-15)
Field: Chemistry — Organic Chemistry

Molecular Docking study, Synthesis and Preliminary Anti-inflammatory and Antimicrobial of New Conjugate of Quinolone-Phenolic Compounds The carboxylic acid group of quinolones was modified; so, we designed new quinolones derivatives with different antioxidants using Ligand Designer from Glide (Schrodinger LLC). The cap group and the linker were optimized through trying various aliphatic and aromatic residues. A new synthesized derivatives (IIa-Vb) were synthesized by esterification of (ciprofloxacin, gatifloxacin, nalidixic acid and norfloxacin) with antioxidants (a: vanillin, b: sesamol) through a glycol linker. Based on spectral data (NMR, ATR-FTIR) their structure were confirmed. The synthesized compounds were screened for their Pharmacological activities. In vivo, the anti-inflammatory effect of (IIa-Vb) compounds was estimated using a rat paw edema model and showed good activity for the end compounds IIa and IId, and their anti-inflammatory and antimicrobial effects were subsequently evaluated virtually-molecularly analyzed ; all prepared compounds show-interesting activity compared to the DMSO control group (solvent and control).in vitro, their antibacterial and antifungal activities were evaluated at concentrations: (12.5, 25 ,50 &amp;100) mg. using well diffusion method ,for antibacterial activity compared to the reference drug (ciprofloxacin) the results showed significant activity from (IIa, IIb &amp;IIIb) at 12.5 mg, (IIa, IIb ,IIIa ,IIIb,Iva &amp; Vb) at 25 mg , IIIb at 50 mg in case of gram-negative bacteria (Escherichia coli); and (Staphylococcus aureus) (IIa, IIb &amp;IIIb) at 12.5 mg, (IIa, IIb) at 25 mg , IIIb at 50 mg about gram-positive bacteria ,also they shown significant antifungal activity against (Candida albicans) compared with Fluconazole drug:(IIa, IIb and IVb) at (50 and 100) mg, (IIb) at 25 mg. ADMET analysis of quasi-active molecules was performed and demonstrated an acceptable drug-like profile and desirable pharmacokinetic properties. Quinolone ; Antimicrobial ; Conjugate ; Docking (animal) ; Chemistry ; Combinatorial chemistry ; Microbiology ; Antibiotics ; Biochemistry ; Organic chemistry ; Biology ; Medicine ; Mathematics Synthesis and biological activity
Authors: Wael M. Alamoudi
Source: Journal of Saudi Chemical Society (article, 2025-06-16)
Field: Chemistry — Organic Chemistry

Synthesis and molecular modeling studies of new thiohydantoin-triazole hybrids as anticancer agents The targeted thiohydantoin-triazole hybrid compounds 5a-d and 9a-d were synthesized by the copper-catalyzed click reaction of 2-azido-N-arylacetamides 3a-d with the appropriate alkynes, thiohydantoin moiety linked to a propargyl group. Molecular modelling of the prepared hybrids at DFT/B3LYP/6–311++G(d,p) divulged comparable non-planar configurations of 5a-d, while V-like configurations were observed for derivatives 9a-d. Except for nitrophenyl derivatives 5 d and 9 d, whose LUMO was focused on the N-nitrophenyl acetamide branch, the analogues showed identical configurations of their FMOs, π-, and π*-orbitals of the imidazolidinylidene moiety.Additionally, using the MTT assay, the synthesized hybrids’ in vitro cytotoxic efficacy towards diverse malignant cell of the was evaluated. The conjugate 9b exhibited distinguished cytotoxic efficiency and the highest selectivity index against the examined cell lines, with IC50 (μM) = 10.30 ± 0.21 for HepG2, 13.73 ± 0.10 for HT-29 and 7.85 ± 0.05 for MCF-7. As a result, thiohydantoin-triazole 9b may be promising candidates for further anticancer drug development. In contrast to the reference drug Dasatinib, some of the synthesized hybrids displayed effective cytotoxic effects with selectivity against some cancer cells. Moreover, the potential of hybrids 5 and 9 as bioactive ligands has been assessed using molecular docking, in comparison to the Dasatinib, where the hybrid 9 d displayed the highest binding energy followed by 9c and 9b. Additionally, the pharmacokinetic properties of the newly prepared compounds were evaluated using SwissADME estimates and they exhibited variable degrees of solubility, GI-absorption, and potential for passive diffusion, especially, hybrids 5a, 5c, and 8. Triazole ; Hybrid ; Chemistry ; Combinatorial chemistry ; Stereochemistry ; Biology ; Organic chemistry ; Botany Synthesis and biological activity ; Synthesis of heterocyclic compounds ; Synthesis and Characterization of Heterocyclic Compounds