jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Nazar Trotsko
Source: International Journal of Molecular Sciences (article, 2023-12-26)
Field: Chemistry — Organic Chemistry

Thiazolidin-4-Ones as a Promising Scaffold in the Development of Antibiofilm Agents—A Review Thiazolidin-4-ones have a broad range of medical and clinical implementation, which is important for pharmaceutical and medicinal chemistry. This heterocyclic core has been reported to possess a diversity of bioactivities, including antimicrobial and antibiofilm-forming potential. The resistance of biofilms to antibiotics or disinfectants is a serious medical problem. Therefore, there is a natural need to discover new effective structures with properties that inhibit biofilm formation. This review aims to analyze the antibiofilm features of thiazolidin-4-ones described in the literature over the last two decades. The information gathered in this review could benefit the rational design of new effective antibiofilm small molecules with thiazolidin-4-one cores. Biofilm ; Antimicrobial ; Combinatorial chemistry ; Biochemical engineering ; Chemistry ; Rational design ; Nanotechnology ; Biology ; Bacteria ; Materials science ; Engineering ; Organic chemistry Sulfur-Based Synthesis Techniques ; Synthesis and biological activity ; Chemical Synthesis and Analysis
Authors: Abeer A. El-Segaey | Ragaa E. El-Azabawy | Hoda A. Mohammed | Hussin I. Al-Shafey | Rasha S. Kamal
Source: ACS Omega (article, 2023-03-08)
Field: Chemistry — Analytical Chemistry

Comparative Study between a Copolymer Based on Oleic Acid and Its Nanohybrid for Improving the Cold Flow Properties of Diesel Fuel The as-synthesized copolymer based on the prepared monomers and its nanohybrid were used for improving the cold flow of diesel fuel that has a vital role in meeting energy needs. The copolymer (AE) was created using the prepared monomers, by free radical solution polymerization of the prepared hexadecylmaleamide and octyloleate ester, and the polymer nanohybrid (NH) was created by emulsion polymerization of the same monomers with 1% nano-SiO<sub>2</sub>. The chemical structures of the copolymer and its nanohybrid were proved by Fourier transform infrared spectroscopy (FTIR), <sup>1</sup>H NMR, dynamic light scattering (DLS), and transmission electron microscopy (TEM). Through exploring the effect of the nanohybrid, before and after adding the dosage of the additives to the diesel fuel, the pour point temperature (PPT), rheological characteristics, and viscosity index were measured. The data were the best for the nanohybrid; the PPT decreased from -3 to -36 °C upon adding 10,000 ppm nanohybrid but decreased from -3 to -30 °C for 10,000 ppm copolymer. In addition, the efficiency of the additives was proved by viscosity-shear rate and shear rate-shear stress curves to give the apparent viscosity, which decreased from 124 cP for the blank to 15.74 and 12.8 cP for AE and NH, respectively; also, the yield stress decreased from 576 D/Cm<sup>2</sup> for the blank to 541.44 and 477.9 D/Cm<sup>2</sup> for AE and NH, respectively, at room temperature. The viscosity index increased from 116 for the blank to 119 and 121 for the copolymer and the nanohybrid, respectively. Polarizing optical microscopy was performed to show more tiny and separated wax upon adding the additives. The findings showed that delayed crystal precipitation and altered crystal shape with the NH and AE greatly reduced low-temperature viscosity and enhanced the cold flow characteristics of the diesel fuel. Copolymer ; Materials science ; Fourier transform infrared spectroscopy ; Melt flow index ; Chemical engineering ; Dynamic light scattering ; Monomer ; Shear rate ; Polymer ; Polymer chemistry ; Emulsion polymerization ; Viscosity index ; Polymerization ; Diesel fuel ; Viscosity ; Nanoparticle ; Composite material ; Scanning electron microscope ; Chemistry ; Organic chemistry ; Nanotechnology ; Base oil Petroleum Processing and Analysis ; Biodiesel Production and Applications ; Heat transfer and supercritical fluids
Authors: Carlos Sáenz Ezquerro | Manuel Laspalas | José Manuel García‐Aznar | S.C. Ariza | A. Chiminelli
Source: Journal of Materials Science (article, 2023-08-24)
Field: Materials Science — Materials Chemistry

Molecular modelling of graphene nanoribbons on the effect of porosity and oxidation on the mechanical and thermal properties Abstract Graphene is considered as the most promising nanomaterial of the recent decades given the huge amount of studies that have been performed to characterize its outstanding properties and in searching of novel applications. Following this tendency, this study covers the modelling of graphene nanoribbons (GNRs) with the aim of analyzing the effect of porosity and oxidation on the tensile mechanical properties and in-plane thermal conductivity through molecular dynamics (MD). Using quasi-static simulations the mechanical properties were evaluated in first place. A ‘hardening’ mechanism was observed for GNRs at porosities below 1%, i.e. perfect or near-perfect GNRs, by which the GNRs could withstand higher loading levels. This hardening effect was manifested in the carbon network by the generation of dislocation lines formed by pentagon-heptagon pairs (5–7 defects), which acted as a stress reliever. The failure of GNRs was produced as a tearing mechanism with cracks growing along the armchair or zigzag directions. The porosity affected all the analysed tensile mechanical properties (i.e., Young’s modulus, Poisson’s ratio, tensile strength and deformation at break), but with different tendency in the fracture properties due to the presence or absence of hardening behaviour in the GNRs. Nevertheless, the oxidation affected only the tensile modulus and Poisson’s ratio but not to the tensile strength and deformation at break. The thermal conductivity of the GNRs was affected either by the porosity and oxidation. Pores and oxidation groups acted as phonon scatterers since they disrupted the carbon network by the generation of vacancies or out-of-plane carbons, respectively, which decreased the phonon mean free path and thus the thermal conductivity. In conclusion, the porosity and oxidation of GNRs greatly determine the tensile mechanical properties and in-plane thermal conductivity of such materials and must be considered when tuning the synthetic pathways. Graphical abstract The effect of porosity and oxidation on the tensile mechanical and thermal conductivity properties of graphene nanoribbons are evaluated through molecular dynamics simulations. Materials science ; Ultimate tensile strength ; Composite material ; Graphene ; Porosity ; Thermal conductivity ; Hardening (computing) ; Poisson's ratio ; Modulus ; Zigzag ; Deformation mechanism ; Nanocomposite ; Nanotechnology ; Microstructure ; Geometry Graphene research and applications ; Thermal properties of materials ; Carbon Nanotubes in Composites
Authors: Baher I. Salman
Source: Chemical Papers (article, 2023-06-13)
Field: Materials Science — Materials Chemistry

Utility of eco-friendly microwave-assisted nitrogen-doped carbon dots as a luminescent nano-sensor for the ultra-sensitive analysis of tigecycline in dosage form and biological samples Abstract In the presented work, simple, green, sensitive, and selective nitrogen-doped carbon quantum dots (N-CQDs) were developed as nano-sensor for quantification of tigecycline (TIG) in different matrices. The proposed method is based on microwave synthesis of green nitrogen-doped carbon quantum dots with a high quantum yield (41.39%) and size diameter equal to 2.0 nm from the green juice of Eruca sativa leaves. The relative fluorescence intensity (RFI) of the green synthesized quantum dots (N-CQDs) was quenched at emission 512 nm (excitation 445 nm) after the addition of TIG drug. A good linear range between TIG concentration and quenched fluorescence intensity of N-CQDs in the range 20–300 ng mL −1 , with the lower limit of quantitation (LOQ) equal to 8.51 ng mL −1 . The proposed method was validated using the international conference of harmonization (ICH) recommendation and bio-analytical validation using U.S. food and drug administration (US-FDA) guidelines. The N-CQDs have been fully characterized using a transmission electron microscope (TEM), dynamic light scattering (DLS), X-Ray photoelectron spectroscopy (XPS), and Fourier-transform infrared spectrometer (FTIR). The suggested technique is a straightforward analytical procedure that can be used in clinical laboratories. Under the optimum condition, TIG was estimated in human plasma with a high percentage of recovery ranging from 96.95 to 98.54%. In addition, the proposed method was applied effectively in milk samples with percentage of recovery equal to 98.90 ± 1.55. Materials science ; Detection limit ; X-ray photoelectron spectroscopy ; Analytical Chemistry (journal) ; Fourier transform infrared spectroscopy ; Quantum yield ; Fluorescence ; Doping ; Quantum dot ; Nuclear chemistry ; Nanotechnology ; Chemistry ; Chromatography ; Optoelectronics ; Chemical engineering ; Optics Carbon and Quantum Dots Applications ; Pregnancy and Medication Impact ; Advanced biosensing and bioanalysis techniques
Authors: D K Soumyashree | Dinesh S. Reddy | H. Nagarajaiah | Lohit Naik | Hemantkumar M. Savanur | C. D. Shilpa | Mayanna Sunitha Kumari | H. Shanavaz | Basavaraj Padmashali
Source: Archiv der Pharmazie (article, 2023-05-19)
Field: Chemistry — Organic Chemistry

Imidazopyridine chalcones as potent anticancer agents: Synthesis, single‐crystal X‐ray, docking, DFT and SAR studies New imidazopyridine-chalcone analogs were synthesized through the Claisen-Schmidt condensation reaction. The newly synthesized imidazopyridine-chalcones (S1-S12) were characterized using spectroscopic and elemental analysis. The structures of compounds S2 and S5 were confirmed by X-ray crystallography. The global chemical reactivity descriptor parameter was calculated using theoretically (DFT-B3LYP-3-211, G) estimated highest occupied molecular orbital and lowest unoccupied molecular orbital values and the results are discussed. Compounds S1-S12 were screened on A-549 (lung carcinoma epithelial cells) and MDA-MB-231 (M.D. Anderson-Metastatic Breast 231) cancer cell lines. Compounds S6 and S12 displayed exceptional antiproliferative activity against lung A-549 cancer cells with IC<sub>50</sub> values of 4.22 and 6.89 µM, respectively, compared to the standard drug doxorubicin (IC<sub>50</sub> = 3.79 μM). In the case of the MDA-MB-231 cell line, S1 and S6 exhibited exceptionally superior antiproliferative activity with IC<sub>50</sub> of 5.22 and 6.50 μM, respectively, compared to doxorubicin (IC<sub>50</sub> = 5.48 μM). S1 was found to be more active than doxorubicin. Compounds S1-S12 were tested for their cytotoxicity on human embryonic kidney 293 cells, which confirmed the nontoxic nature of the active compounds. Further molecular docking studies verified that compounds S1-S12 have a higher docking score and interacted well with the target protein. The most active compound S1 interacted well with the target protein carbonic anhydrase II in complex with pyrimidine-based inhibitor, and S6 with human Topo IIα ATPase/AMP-PNP. The results suggest that imidazopyridine-chalcone analogs may serve as new leads as anticancer agents. Imidazopyridine ; Chemistry ; Docking (animal) ; Stereochemistry ; Chalcone ; Active site ; Doxorubicin ; Cytotoxicity ; Lipinski's rule of five ; Enzyme ; Biochemistry ; In vitro Synthesis and biological activity ; Enzyme function and inhibition ; Synthesis and Catalytic Reactions
Authors: Saeedeh Ghaffari | Aliasghar Jarrahpour | Namık Özdemir | Jean Michel Brunel | Banafsheh Rastegari | Elham Riazimontazer | Edward Turos
Source: Medicinal Chemistry Research (article, 2023-09-25)
Field: Chemistry — Organic Chemistry

New indolo-β-lactam hybrids as potential anticancer and anti-inflammatory agents Ketene ; Chemistry ; HeLa ; Lactam ; Stereochemistry ; Cycloaddition ; Indole test ; In vitro ; Acetic acid ; Imine ; Combinatorial chemistry ; Medicinal chemistry ; Biochemistry ; Catalysis Synthesis of β-Lactam Compounds ; Synthesis and Biological Evaluation ; Synthesis and Catalytic Reactions
Authors: Om Shanker Tiwari | Sigal Rencus‐Lazar | Ehud Gazit
Source: International Journal of Molecular Sciences (review, 2023-06-19)
Field: Materials Science — Biomaterials

Peptide- and Metabolite-Based Hydrogels: Minimalistic Approach for the Identification and Characterization of Gelating Building Blocks Minimalistic peptide- and metabolite-based supramolecular hydrogels have great potential relative to traditional polymeric hydrogels in various biomedical and technological applications. Advantages such as remarkable biodegradability, high water content, favorable mechanical properties, biocompatibility, self-healing, synthetic feasibility, low cost, easy design, biological function, remarkable injectability, and multi-responsiveness to external stimuli make supramolecular hydrogels promising candidates for drug delivery, tissue engineering, tissue regeneration, and wound healing. Non-covalent interactions such as hydrogen bonding, hydrophobic interactions, electrostatic interactions, and π-π stacking interactions play key roles in the formation of peptide- and metabolite-containing low-molecular-weight hydrogels. Peptide- and metabolite-based hydrogels display shear-thinning and immediate recovery behavior due to the involvement of weak non-covalent interactions, making them supreme models for the delivery of drug molecules. In the areas of regenerative medicine, tissue engineering, pre-clinical evaluation, and numerous other biomedical applications, peptide- and metabolite-based hydrogelators with rationally designed architectures have intriguing uses. In this review, we summarize the recent advancements in the field of peptide- and metabolite-based hydrogels, including their modifications using a minimalistic building-blocks approach for various applications. Self-healing hydrogels ; Biocompatibility ; Drug delivery ; Nanotechnology ; Peptide ; Metabolite ; Supramolecular chemistry ; Tissue engineering ; Chemistry ; Materials science ; Combinatorial chemistry ; Biomedical engineering ; Biochemistry ; Organic chemistry ; Molecule ; Engineering Supramolecular Self-Assembly in Materials ; Polydiacetylene-based materials and applications ; Chemical Synthesis and Analysis
Authors: Dariya Getya | Ivan Gitsov
Source: Molecules (review, 2023-08-12)
Field: Materials Science — Biomaterials

Synthesis and Applications of Hybrid Polymer Networks Based on Renewable Natural Macromolecules Macromolecules obtained from renewable natural sources are gaining increasing attention as components for a vast variety of sustainable polymer-based materials. Natural raw materials can facilitate continuous-flow production due to their year-round availability and short replenishment period. They also open new opportunities for chemists and biologists to design and create "bioreplacement" and "bioadvantaged" polymers, where complex structures produced by nature are being modified, upgraded, and utilized to create novel materials. Bio-based macromonomers are expected not only to compete with but to replace some petroleum-based analogs, as well. The development of novel sustainable materials is an ongoing and very dynamic process. There are multiple strategies for transforming natural macromolecules into sophisticated value-added products. Some methods include chemical modification of macromolecules, while others include blending several components into one new system. One of the most promising approaches for incorporating renewable macromolecules into new products is the synthesis of hybrid networks based on one or more natural components. Each one has unique characteristics, so its incorporation into a network brings new sustainable materials with properties that can be tuned according to their end-use. This article reviews the current state-of-the-art and future potential of renewable natural macromolecules as sustainable building blocks for the synthesis and use of hybrid polymer networks. The most recent advancements and applications that involve polymers, such as cellulose, chitin, alginic acid, gellan gum, lignin, and their derivatives, are discussed. Biochemical engineering ; Natural polymers ; Raw material ; Nanotechnology ; Flexibility (engineering) ; Renewable energy ; Macromolecule ; Polymer ; Materials science ; Chemistry ; Engineering ; Organic chemistry biodegradable polymer synthesis and properties ; Advanced Cellulose Research Studies ; Polymer composites and self-healing
Authors: Yilin Li | Sohee Park | Kasturi Sarang | Hao Mei | Chia‐Ping Tseng | Zhiqi Hu | Dongyang Zhu | Xiaoyi Li | Jodie L. Lutkenhaus | Rafael Verduzco
Source: ACS Polymers Au (article, 2023-02-01)
Field: Materials Science — Polymers and Plastics

Mixed Ionic–Electronic Conduction Increases the Rate Capability of Polynaphthalenediimide for Energy Storage Conjugated polymers offer a number of unique and useful properties for use as battery electrodes, and recent work has reported that conjugated polymers can exhibit excellent rate performance due to electron transport along the polymer backbone. However, the rate performance depends on both ion and electron conduction, and strategies for increasing the intrinsic ionic conductivities of conjugated polymer electrodes are lacking. Here, we investigate a series of conjugated polynapthalene dicarboximide (PNDI) polymers containing oligo(ethylene glycol) (EG) side chains that enhance ion transport. We produced PNDI polymers with varying contents of alkylated and glycolated side chains and investigated the impact on rate performance, specific capacity, cycling stability, and electrochemical properties through a series of charge-discharge, electrochemical impedance spectroscopy, and cyclic voltammetry measurements. We find that the incorporation of glycolated side chains results in electrode materials with exceptional rate performance (up to 500C, 14.4 s per cycle) in thick (up to 20 μm), high-polymer-content (up to 80 wt %) electrodes. Incorporation of EG side chains enhances both ionic and electronic conductivities, and we found that PNDI polymers with at least 90% of NDI units containing EG side chains functioned as carbon-free polymer electrodes. This work demonstrates that polymers with mixed ionic and electronic conduction are excellent candidates for battery electrodes with good cycling stability and capable of ultra-fast rate performance. Side chain ; Polymer ; Materials science ; Electrode ; Cyclic voltammetry ; Electrochemistry ; Ionic conductivity ; Conjugated system ; Dielectric spectroscopy ; Ionic bonding ; Ethylene glycol ; Chemical engineering ; Ion ; Chemistry ; Electrolyte ; Organic chemistry ; Composite material ; Physical chemistry Conducting polymers and applications ; Advanced Battery Materials and Technologies ; Supercapacitor Materials and Fabrication
Authors: Qian Li | Yan Liu | Can Li
Source: Chemistry - A European Journal (article, 2023-05-26)
Field: Chemistry — Organic Chemistry

Picolinaldehyde‐Zinc(II)‐Palladium(0) Catalytic System for the Asymmetric <i>α‐</i>Allylation of N‐Unprotected Amino Esters Reported in this work is a synergistic ternary achiral picolinaldehyde-Zn(II)-chiral palladium complex system for the highly enantioselective α-allylation of N-unprotected amino esters. By utilizing a variety of allylic carbonates or vinyl benzoxazinanones as substrates, α-allyl α-amino esters were obtained in high yields (up to 96 %) with high enantioselectivities (up to 98 % ee). Control experiments suggest that the coordination of Zn(II) with the Schiff base intermediate enhances the acidity of the α-C-H bonds of amino esters, thereby favoring α-allylation over intrinsic N-allylation. Furthermore, NMR studies reveal an interaction between the chiral palladium complex and the Zn(II)-Schiff base intermediate, leading to the formation of a picolinaldehyde-Zn(II)-Pd(0) catalytic system. Palladium ; Zinc ; Catalysis ; Chemistry ; Medicinal chemistry ; Organic chemistry Asymmetric Synthesis and Catalysis ; Chemical Synthesis and Analysis ; Asymmetric Hydrogenation and Catalysis
Authors: Anastasiya A. Eliseeva | Marina A. Khazanova | Anna M. Cheranyova | Irina S. Aliyarova | Roman I. Kravchuk | Evfpraksiia S. Oganesyan | Andrey V. Ryabykh | O.A. Maslova | Daniil M. Ivanov | S. А. Beznosyuk
Source: Crystals (article, 2023-04-22)
Field: Chemistry — Physical and Theoretical Chemistry

Metal-Involving Halogen Bonding Confirmed Using DFT Calculations with Periodic Boundary Conditions The cocrystallization of trans-[PtI2(NCN(CH2)5)2] and iodoform (CHI3) yields crystalline adduct trans-[PtI2(NCN(CH2)5)2]∙2CHI3, the structure of which was studied via single-crystal X-ray diffractometry (XRD). In the XRD structure of trans-[PtI2(NCN(CH2)5)2]∙2CHI3, apart from rather predictable C–H∙∙∙I hydrogen bonds (HBs) and C−I∙∙∙I halogen bonds (XBs) with the iodide ligands, we identified C–I∙∙∙Pt metal-involving XBs, where the platinum center functions as an XB acceptor (that includes a metal dz2-orbital) toward the σ-holes of I atoms of CHI3. DFT calculations (PBE-D3/jorge-TZP-DKH with plane waves in the GAPW method) were carried out in the CP2K program for isolated molecules, complex–iodoform clusters, and crystal models with periodic boundary conditions, where the noncovalent nature and the existence of the interactions were confirmed using charge analysis, Wiberg bond indexes, and QTAIM topology analysis of electron density, whereas the philicities of the noncovalent partners were proved using charge analysis, electron localization function, electron density deformation, and one-electron potential projections, as well as electron density/electrostatic potential profiles for cluster models and electrostatic potential surfaces (ρ = 0.001 a.u.) for isolated molecules. Atoms in molecules ; Crystallography ; Electron localization function ; Chemistry ; Natural bond orbital ; Non-covalent interactions ; Molecule ; Halogen bond ; Hydrogen bond ; Electron density ; Density functional theory ; Halogen ; Metal ; Iodide ; Computational chemistry ; Electron ; Inorganic chemistry ; Physics ; Organic chemistry Crystallography and molecular interactions ; Inorganic Fluorides and Related Compounds ; X-ray Diffraction in Crystallography
Authors: Faranak Ashoori | Behnam Hajipour‐Verdom | Mohammad Satari | Parviz Abdolmaleki
Source: Frontiers in Oncology (article, 2023-09-12)
Field: Materials Science — Biomaterials

Polyethylenimine-based iron oxide nanoparticles enhance cisplatin toxicity in ovarian cancer cells in the presence of a static magnetic field PEI-based magnetic nanocomplexes can be considered novel carriers for increasing CIS cytotoxicity and likely overcoming drug resistance of ovarian cancer cells. Polyethylenimine ; Cisplatin ; Ovarian cancer ; Toxicity ; Magnetic nanoparticles ; Cancer research ; Iron oxide nanoparticles ; Nanoparticle ; Medicine ; Chemistry ; Materials science ; Nanotechnology ; Internal medicine ; Cancer ; Chemotherapy ; Biochemistry Nanoparticle-Based Drug Delivery ; Chemotherapy-induced organ toxicity mitigation ; Metal complexes synthesis and properties