jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Zehbah Ali Mohammed Al-Ahmed | Medhat M. Kamel | Mostafa A. A. Mahmoud | Sajjad Ali | Ahmed Z. Ibrahim | Badria M. Al‐Shehri
Source: BMC Chemistry (article, 2025-07-10)
Field: Materials Science — Materials Chemistry

4-amino-5-(trifluoromethyl)-4H-1, 2, 4-triazole-3-thiol as an effective corrosion inhibitor for low carbon steel in HCl environment: experimental and theoretical studies The compound 4-amino-5-(trifluoromethyl)-4H-1,2,4-triazole-3-thiol (ATFS) was assessed for its effectiveness in preventing corrosion of low-carbon steel (LCS) in a hydrochloric acid (HCl) solution with a concentration of 0.5 mol L<sup>-1</sup>. The inhibition performance of the ATFS compound was investigated by chemical, electrochemical, and quantum studies. The surface morphology of LCS was studied by scanning electron (SEM) and atomic force (AFM) microscopes. At 298 K, the inhibitory efficiency (IE) increased from 52.27 to 89% as the inhibitor concentration increased from 50 to 300 ppm. However, at 328 K and with 300 ppm of the ATFS compound, the IE decreased to 74.51%. The Tafel plot confirmed that the ATFS compound belonged to mixed-type inhibitors. An increase in inhibitor's concentration resulted in an elevation of the activation energy of the corrosion process, indicating that the ATFS was physically adsorbed at the LCS surface. The adsorption followed the Langmuir's isotherm. The ATFS decreased the capacitance of the double layer (C<sub>dl</sub>) and increased the charge transfer resistance (R<sub>ct</sub>). The AFM results indicated that the average roughness of LCS in the HCl solution was 7.58 nm, which reduced to 4.79 nm in the presence of 300 ppm of the ATFS compound. The high IE of the ATFS inhibitor was verified by the quantum parameters that derived from the density functional theory (DFT). The low hardness value of ATFS compound (η = 0.095) suggested its high adsorbability onto the steel surface, however, the high global softness (σ = 10.482) indicated its strong capability as an inhibitor. Monte Carlo (MC) simulations demonstrated that the adsorption energy of ATFS at the LCS surface is significantly negative (- 287.12 kJ mol<sup>-1</sup>), indicating a strong interaction between the AFTS and LCS. Trifluoromethyl ; Thiol ; 1,2,4-Triazole ; Chemistry ; Corrosion ; Carbon steel ; Corrosion inhibitor ; Triazole ; Carbon fibers ; Organic chemistry ; Environmental chemistry ; Materials science Corrosion Behavior and Inhibition ; Concrete Corrosion and Durability ; Hydrogen embrittlement and corrosion behaviors in metals
Authors: Xiao Xiao | Xinyi Ren | Baoguo Zhao | Xiaoguang Lei | Wei Liu | K. Ding
Source: Transformative Chemistry (article, 2025-12-01)
Field: Chemistry — Organic Chemistry

Opportunities When Chemistry Meets Biology in Catalysis and Synthesis ABSTRACT Biosynthesis, utilizing highly evolved enzymes, achieves exceptional efficiency and precise stereo‐control under mild conditions. In contrast, chemical synthesis provides stability, flexibility, and broad applicability, enabling numerous transformations beyond natural metabolism. Although these two systems have complementary strengths and appear to operate under different synthetic philosophies, recent decades have revealed the exciting opportunities of integration strategy in molecular synthesis. Considering the fact that catalysis is the key of synthesis, this perspective highlights some representative examples in catalysis where chemistry and biology mutually inspire and extend one another. For chemical synthesis, biomimetic catalysis has evolved from coenzyme‐inspired small‐molecule systems to peptide frameworks and sophisticated metal complexes that replicate enzymatic logic, achieving efficiency and selectivity rivaling or surpassing natural enzymes. Conversely, chemical inspiration has reshaped biosynthesis through artificial metalloenzymes, enzyme repurposing, photoenzymatic catalysis, and dual chemo‐biocatalysis, thereby greatly expanding enzymatic reactivity beyond nature's repertoire. Emerging technologies including de novo enzyme design, directed evolution, and gene editing are enabling the creation of new‐to‐nature functions. Despite significant progress, challenges remain in rational design, catalytic efficiency, system compatibility, and scalability. Yet the trajectory of this field points to a future where chemocatalysis and biocatalysis will no longer be dramatically distinct, rather, they will integrate into a compatible framework for sustainable molecular synthesis. Synthetic biology ; Chemical biology ; Biocatalysis ; Enzyme catalysis ; Directed evolution ; Field (mathematics) ; Rational design ; Catalysis Cyclopropane Reaction Mechanisms ; Metalloenzymes and iron-sulfur proteins ; Enzyme Catalysis and Immobilization
Authors: Jamie A. Cadge | Cedric Lozano | Morgan T. Merriman | P.F. Oblad | Matthew S. Sigman | Sarah E. Reisman
Source: Journal of the American Chemical Society (article, 2025-08-15)
Field: Chemistry — Inorganic Chemistry

A Data Science-Guided Approach for the Development of Nickel-Catalyzed Homo-Diels–Alder Reactions The Ni-catalyzed homo-Diels-Alder (hDA) reaction represents a convergent but under-investigated approach to preparing bridged bicyclic ring systems. Using the <i>kraken</i> monophosphine descriptor library, Ni-catalyzed hDA reactions of acyclic and cyclic electron deficient olefins were investigated, and key ligand effects required for reactivity were identified using classification models. This analysis guided the discovery of the monophosphine (<i>S</i>)-AntPhos as a chiral ligand for the enantioselective hDA of acyclic dienophiles. However, these conditions were not compatible with cyclic substrates. Further mechanistic and computational studies revealed a putative role of Ni(I) species and mechanistic divergence between cyclic and acyclic enone dienophiles. Using reaction space design and Bayesian optimization, conditions were developed that expanded the scope to cyclic dienophiles. The resultant cycloadducts were transformed into bicycloheptane structures via cyclopropane cleavage reactions, demonstrating the ability to rapidly access structurally complex scaffolds using this method. Chemistry ; Enantioselective synthesis ; Ligand (biochemistry) ; Cyclopropane ; Bicyclic molecule ; Catalysis ; Combinatorial chemistry ; Cycloaddition ; Nickel ; Chemical space ; Reactivity (psychology) ; Stereochemistry ; Drug discovery ; Computational chemistry ; Ring (chemistry) ; Organic chemistry Asymmetric Hydrogenation and Catalysis ; Catalytic Alkyne Reactions ; Asymmetric Synthesis and Catalysis
Authors: G Rasajna | Hema Latha N | P. Sunitha | Krishna Veni | Shanmitha Jahnavi | G Likitha | E Anantha | Lakshmi Aswini K | V Bhargavi | V Vijaya
Source: Journal of Pharma Insights and Research. (review, 2025-02-05)
Field: Chemistry — Organic Chemistry

A Review of Synthesis, Structure Activity Relationship and Therapeutic Applications of Imidazole and Its Derivatives Imidazole and its derivatives represent a crucial class of heterocyclic compounds with extensive applications in medicinal chemistry and drug development. The imidazole scaffold, a five-membered aromatic heterocycle containing two nitrogen atoms, exhibits unique physicochemical properties and versatile reactivity patterns that make it valuable in drug design. Modern synthetic approaches, including microwave-assisted synthesis and metal-catalyzed reactions, have enabled the efficient preparation of structurally diverse imidazole derivatives. These compounds demonstrate remarkable biological activities, including antimicrobial, antifungal, anti-inflammatory, anticancer, antidiabetic, and antihypertensive properties. Understanding the mechanistic aspects of imidazole-based drugs, particularly their role in enzyme inhibition and receptor interactions, has led to significant therapeutic breakthroughs. Structure-activity relationship studies have revealed crucial molecular features that influence biological activity, providing valuable insights for rational drug design. The therapeutic potential of imidazole derivatives extends to treating various diseases, with promising results in clinical applications. Additionally, imidazoles have found industrial applications as corrosion inhibitors and components in advanced materials. Imidazole ; Combinatorial chemistry ; Chemistry ; Stereochemistry Synthesis and biological activity ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Aakash Malik | Simon Barnabé | Éric Loranger
Source: Progress in Organic Coatings (article, 2025-07-15)
Field: Materials Science — Polymers and Plastics

Synthesis, formulation, and characterization of a bio-based paint derived from TOCN and polypyrrole This study presents the development of a biobased paint by integrating TEMPO-oxidized cellulose nanofibers (TOCN) with polypyrrole (PPy) and incorporating polyvinyl alcohol (PVA) as a binder and glycerol as a plasticizer. The TOCN-PPy composite was synthesized via in-situ polymerization, followed by a washing process to ensure compositional purity. High-shear mixing and controlled thermal treatment produced homogeneous and stable formulations. Scanning Electron Microscopy (SEM) revealed a well-dispersed nanofiber network, with increased glycerol content contributing to smoother surface morphology. This may correlate with improved flexibility observed during handling. Raman analysis further confirmed the presence of polypyrrole and revealed spectral shifts associated with enhanced polymer dispersion and hydrogen bonding influenced by PVA and glycerol. Contact angle measurements showed that higher glycerol content increased wettability, reducing hydrophobicity and enhancing adaptability for coating applications. Thermogravimetric Analysis (TGA) revealed multi-stage degradation, with polypyrrole improving thermal stability. The enhanced flexibility observed in glycerol-containing samples is attributed to its plasticizing effect, as evidenced by morphological and handling observations. DSC was also employed for glass transition, melting and thermal decomposition behavior, and thermal stability trends. These findings emphasize the tunability of TOCN-PPy coatings, balancing structural integrity, thermal performance, and wettability for various industrial applications. The results also highlight the potential of TOCN-PPy composites as high-performance, eco-friendly coatings, supporting innovations in green chemistry and the circular bioeconomy. • Biobased paint successfully developed using TOCN-PPy, PVA, glycerol and water. • Glycerol shows dual roles, cohesion at low and plasticizing at high doses. • Formulations exhibited tunable wettability, improved thermal behavior and electrical conductivity. Polypyrrole ; Materials science ; Characterization (materials science) ; Polymer science ; Composite material ; Nanotechnology ; Polymerization ; Polymer Conducting polymers and applications ; Advanced Sensor and Energy Harvesting Materials ; Supercapacitor Materials and Fabrication
Authors: Imran Ullah | Reinhard B. Neder | Huma Parwaz | Zul Kamal | Cai‐Hong Zhan | Komal Qazi | Israf Ud Din | Hari Prasad Pokhrel
Source: Scientific Reports (article, 2025-08-16)
Field: Materials Science — Materials Chemistry

Ligand-controlled growth and stabilization of doped ZnO2 nanoparticles for dual antibacterial and enzyme inhibition Maintaining structural stability in multifunctional nanoparticles (NPs) remain a challenge in nanomedicine. To address this limitation, organic ligand-capped pristine and doped zinc peroxide (ZnO<sub>2</sub>) NPs were synthesized via co-precipitation method for enhanced antibacterial efficacy against Gram-positive bacteria (methicillin-resistant Staphylococcus aureus (MRSA) and Bacillus cereus (BC)), and inhibition of the acetylcholinesterase enzyme (AChE). The synthesized samples were characterized using complementary characterization techniques. In-situ studies confirmed citrate (cit) molecules slow down the nucleation kinetics, while manganese (Mn) and cobalt (Co) doping reduces the optical bandgap from 3.07 eV to 2.89 eV, and 2.79 eV, respectively. Critically, ligand engineering and doping substantially improved bioactivity. ZnO<sub>2</sub> NPs exhibited dose-dependent antimicrobial activities, with 7.7 ± 0.9 mm and 8.6 ± 0.9 mm zones of inhibition (ZOIs) at 1000 µg/ml concentration against MRSA and BC, respectively. Incorporation of 3% Mn into the ZnO<sub>2</sub> lattice improved the ZOIs to 8.9 ± 1.7 mm against MRSA and 11 ± 1.9 mm against BC at 1000 µg/ml concentration. Notably, 5% Co-doped with cit capping exhibits the ZOIs of 12.5 ± 2.0 mm against MRSA and 6.4 ± 1.5 mm BC at 1000 µg/ml. 3% Mn-doped ZnO<sub>2</sub> NPs with dmlt as capping agent showed ZOIs of 10.3 ± 1.7 mm against MRSA and 12.3 ± 1.9 mm against BC at 1000 µg/ml concentration. Furthermore, the anti-acetylcholinesterase enzyme (AChE) activities of the synthesized NPs were assessed. At 125 µg/ml concentration, cit-capped ZnO<sub>2</sub> NPs inhibits 75.5 ± 0.1% of AChE activity. 3% Mn-doped ZnO<sub>2</sub> NPs show the inhibition of 73.2 ± 0.2% AChE, enhancing to 82 ± 0.3% upon pent capping. In contrast, 3% Co-doped ZnO<sub>2</sub> NPs and dmlt-capped 5% Co-doped ZnO<sub>2</sub> NPs exhibit modest AChE inhibition, with values of 62.4 ± 0.3% and 54.5 ± 0.2%, respectively. Molecular docking studies suggested moderate interaction of ZnO<sub>2</sub> NPs with phenol-soluble modulins alpha2 (PSMα2), strong interaction with Phospholipase C Regulator (PlcR), and moderate interaction with 1EEA (acetylcholinesterase from Electrophorus electricus (electric eel)). This study introduced a novel approach utilizing highly stabilized ZnO<sub>2</sub> NPs as potent antimicrobial agents and acetylcholinesterase inhibitors. Nuclear chemistry ; Nanoparticle ; Ligand (biochemistry) ; Chemistry ; Materials science ; Nanotechnology ; Biochemistry ; Receptor Advanced Nanomaterials in Catalysis ; Nanoparticles: synthesis and applications ; Quantum Dots Synthesis And Properties
Authors: Z Mokhtar | Aftab Ali | Samir M. Awad | Mohammed Bashar Al-Qazzan | M. B. MAHMOUD
Source: Tropical Journal of Pharmaceutical Research (article, 2025-08-19)
Field: Materials Science — Biomaterials

Preparation of new Schiff base derivatives from chitosan grafted with polyvinylpyrrolidone and study of their antimicrobial activity Purpose: To synthesize and characterize novel Schiff base-chitosan composites and determine their antimicrobial activity. Methods: Novel Schiff-base chitosan composites were synthesized by grafting polyvinylpyrrolidone and then replacing it with different aldehydes. The resulting composites were characterized using advanced analytical techniques, including thermogravimetric analysis (TGA), x-ray diffraction (XRD) studies and Fourier transform infrared spectroscopy (FT-IR). Results: The FT-IR results revealed that the Schiff-base chitosan was successfully produced during mixing and the crystallinity change of the samples was explained by the XRD patterns. Thermogravimetric analysis (TGA) of compounds A1, A3 and A4 showed weight loss of the compounds with the most significant weight loss observed in the fourth and final steps of the reaction. Analysis of the surface morphology of compounds A3, A5, and A6 by scanning electron microscopy (SEM), revealed multiple layers of sheets in the dark gray sections, as well as kinked and wrinkled portions. Compounds A2 – A6 exhibited biological activities against Gram-positive and Gram-negative bacteria as well as fungal species. Docking studies indicate that compound A6, with a binding affinity of -3.09, demonstrates antibacterial properties. Conversely, compound A2, with a binding affinity of -9.102, exhibited antifungal activity. Conclusion: The synthesized compounds possess higher antifungal potential due to the presence of benzene ring which enhances the binding affinity for antifungal activity while diminishing their antibacterial activity. Polyvinylpyrrolidone ; Chitosan ; Antimicrobial ; Schiff base ; Chemistry ; Combinatorial chemistry ; Base (topology) ; Organic chemistry ; Polymer chemistry ; Mathematics Nanocomposite Films for Food Packaging ; Organometallic Compounds Synthesis and Characterization ; Biopolymer Synthesis and Applications
Authors: Rund Abu‐Zurayk | Aya Khalaf | Nour Alnairat | Haneen Waleed | Ayat Bozeya | Duaa Abu-Dalo | Manar Rabba’a
Source: Frontiers in Materials (article, 2025-11-20)
Field: Materials Science — Biomaterials

Green polymer nanocomposites: bridging material innovation with sustainable industrial practices The global push for sustainability has sped up the shift from petroleum-based polymers to green polymer nanocomposites (GPNCs). These materials combine bio-based or biodegradable polymers with nanoscale reinforcements to boost performance and lessen environmental impact. This review discusses synthesis methods, structure–property relationships, and industrial uses of GPNCs. Natural polymers like starch, cellulose, chitosan, and alginate, along with bioplastics such as PLA, PHA, PBS, and PCL, offer biodegradability but have limited mechanical strength. This issue can be significantly addressed by adding nanofillers, like nanoclays, CNCs, nanofibers, biochar, and carbon materials. For example, the addition of nanofillers increased the modulus by (60-70)%, while surface-functionalized nanofillers enhanced interfacial bonding, and hybrid fillers blend stiffness with flexibility, resulting in a 200% increase in elongation at break. Some metal nanoparticles offer antimicrobial properties in which cell viability went down to less than 10% upon addition of nanofillers, or photocatalytic benefits, achieving 100% photocatalytic efficiency, with safety carefully evaluated. Advances in fabrication methods, including solution casting, melt compounding, in situ polymerization, electrospinning, and 3D printing, improve scalability and nanofiller distribution. Including nanofillers boosts mechanical and thermal properties for high-performance packaging. GPNCs are increasingly important in sectors: in packaging, for improved film strength; in automotive and aerospace, for lightweight designs; in construction, for coatings and structural parts; in water treatment, via enhanced membranes; and in biomedical devices, due to biocompatibility. GPNCs promote sustainability by utilizing waste, reducing energy use, and enabling recyclability or biodegradability, supporting circular economy goals. They meet regulatory defmands like the European Green Deal and EPR. Challenges include higher costs of bio-polymers and nanofillers, processing complexity, need for standardized testing, and toxicity concerns for certain nanomaterials. Despite these, green nanocomposites blend innovation and environmental responsibility, crucial for a sustainable future, with ongoing research promising broader industrial adoption. Bioplastic ; Polymer ; Nanocomposite ; Automotive industry ; Polymer nanocomposite ; Sustainability ; Bridging (networking) ; Biodegradable polymer biodegradable polymer synthesis and properties ; Polymer Nanocomposites and Properties ; Polymer composites and self-healing
Authors: Daniël Withoeck | Florence H. Vermeire | Oğuzhan Akin | Robin John Varghese | Steven De Meester | Kevin M. Van Geem | Paul Van Steenberge
Source: Chemical Engineering Journal (article, 2025-01-10)
Field: Materials Science — Polymers and Plastics

A novel hybrid model for pyrolysis of polystyrene using the method of moments and low molecular component balances Polystyrene ; Component (thermodynamics) ; Pyrolysis ; Chemistry ; Biological system ; Moment (physics) ; Materials science ; Organic chemistry ; Thermodynamics ; Physics ; Polymer Polymer crystallization and properties ; Thermochemical Biomass Conversion Processes ; Toxic Organic Pollutants Impact
Authors: Mohammad Amiri | Nastaran Bagherzadeh | Ali Reza Sardarian
Source: Royal Society Open Science (article, 2025-02-01)
Field: Chemistry — Organic Chemistry

Novel, nanomagnetic and recoverable copper(0)-catalyst in one-pot access to 1,4-disubstituted 1,2,3-triazoles and 5-substituted 1 <i>H</i> -tetrazoles in water A novel Fe<sub>3</sub>O<sub>4</sub>@SiO<sub>2</sub>-Pr-2-Py-Cu(0) complex was produced as a heterogeneous magnetic nanocatalyst and characterized by employing several spectroscopic methods such as XRD, FT-IR, BET, VSM, FE-SEM, ICP, TGA, EDX, mapping, and UV-Vis spectroscopy. The catalytic performance of this novel catalyst was examined for efficient access to diverse 1,4-disubstituted-1,2,3-triazoles via eco-friendly one-pot three-component reactions of sodium azide, various terminal alkynes, and benzyl, allyl, ester, or alkyl halide in aqueous media and mild conditions. In addition, catalyst activity to study the generality and scope of the reaction in the library preparation of 5-substituted 1<i>H</i>-tetrazoles with a variety of electron-withdrawing and electron-donating groups was used through a one-pot reaction of hydroxylamine hydrochloride, diverse aldehydes and sodium azide in water. Catalyst recyclability results showed that it could operate up to eight consecutive runs without a significant reduction in the reaction efficiency. This green strategy assigns substantial advantages such as efficient and environmentally benign procedures, chemical waste minimization, stability and cost-effectiveness, short reaction time, wide-ranging substrate, an excellent yield of desired products and recoverable and reusable nanomagnetic catalysts. Catalysis ; Sodium azide ; One-pot synthesis ; Yield (engineering) ; Chemistry ; Alkyl ; Halide ; Heterogeneous catalysis ; Click chemistry ; Nuclear chemistry ; Materials science ; Organic chemistry Click Chemistry and Applications ; Synthesis of Tetrazole Derivatives ; Multicomponent Synthesis of Heterocycles