jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Moustafa A. Gouda | Ameen A. Abu‐Hashem | Tahah A. Ameen | Saif H. Althagafi | Wafaa S. Hamama | Abdel‐Galil M. Khalil
Source: Chemistry & Biodiversity (article, 2024-01-09)
Field: Chemistry — Organic Chemistry

Pyrimido[5,4‐<i>c</i>]quinolines: Synthesis from 3,4‐Di‐functionallized Quinoline, Reactivity and Biological Activities Abstract Quinoline and pyrimidine moieties are ubiquitous components in both natural and synthetic compounds, showcasing diverse applications. The fusion of these well‐known structures into hybrid molecules has garnered attention due to their intriguing biological properties. Particularly in the field of medicinal chemistry, numerous studies in the last decade have focused on pyrimido[5,4‐ c ]quinoline ring systems (PyQs5,4‐c). This review elucidates the synthesis of PyQs5,4‐c and their derivatives using 3,4‐difunctionalized quinoline as a key starting material. The preparation of PyQs5,4‐c involves a series of chemical transformations, including the Friedländer , Ullmann and Biginelli reaction, Vilsmeier‐Haack formylation, Suzuki coupling, and a one‐pot three‐component reaction. These synthetic routes not only offer access to diverse PyQs5,4‐c derivatives Chemistry ; Quinoline ; Reactivity (psychology) ; Combinatorial chemistry ; Stereochemistry ; Organic chemistry Synthesis and Biological Evaluation ; Synthesis and biological activity ; Synthesis and Reactivity of Heterocycles
Authors: Najla Abduljalil | Saleh Bufarwa | Mustapha Belaidi | Reem El‐Seifat | Marei M. El‐ajaily
Source: AlQalam Journal of Medical and Applied Sciences (article, 2024-07-21)
Field: Chemistry — Organic Chemistry

Synthesis, Characterization, Antimicrobial Activity, DFT, Molecular Docking, and ADMET of 4-Chlorophenyazolquniolin-8-ol and Its Metal Complexes In this study, we prepared 4-chlorophenylazoquinoline, a derivative of 8-hydroxyquinoline, with Mn(II), Co(II), Ni(II), Cu(II), and Zn(II) ions to create metal complexes. We used various physical and spectroscopic methods to characterize the compound and its metal complexes, including molar conductivity measurements, melting point analysis, elemental analysis, electronic absorption spectroscopy, mass spectrometry, magnetic resonance spectroscopy, infrared spectroscopy, and thermogravimetric analysis. The octahedral geometry of all prepared complexes has been confirmed. To assess the antimicrobial activity, we examined two types of bacterial strains and two types of fungal strains. The antimicrobial activity of the prepared compounds was observed, and the higher increase was observed in the copper complex. The compounds were studied computationally after optimizing the angles, lengths, and bonds using the basic set 6-31G(d,p)/LANL2DZ. The molecular docking study of the compounds with the Alzheimer's disease protein 4BDT showed significant activity in binding to the amino acids of HL, C1, C2, C3, C4, and C5 compounds, with affinity energies of -6.4, -6.9, -6.9, -6.7, and -7.2 kcal.mol-1 for the compounds, respectively. To evaluate the safety of the prepared compounds in different drug designs, we employed the ADMET study, reducing the risk of failure in advanced drug design stages. The results of the ADMET showed a relative decrease in the toxicity and carcinogenicity factor. However, there are indications of metabolic risk and cellular uptake, requiring further study. Antimicrobial ; Docking (animal) ; Combinatorial chemistry ; Chemistry ; Metal ; Stereochemistry ; Organic chemistry ; Medicine Inorganic and Organometallic Chemistry ; Synthesis and biological activity ; Metal complexes synthesis and properties
Authors: Manyu Lian | Liyong Tian | Guotao Huang | Siming Liang | Y. Zhang | Ningbo Yi | Long Fan | Qinghua Wu | Feng Gan | Yancheng Wu
Source: Molecules (review, 2024-08-28)
Field: Materials Science — Polymers and Plastics

Recent Advances in Fluorescent Polyimides Polyimide (PI) refers to a type of high-performance polymer containing imide rings in the main chain, which has been widely used in fields of aerospace, microelectronic and photonic devices, gas separation technology, and so on. However, traditional aromatic PIs are, in general, the inefficient fluorescence or even no fluorescence, due to the strong inter- and intramolecular charge transfer (CT) interactions causing unavoidable fluorescence quenching, which greatly restricts their applications as light-emitting functional layers in the fabrication of organic light-emitting diode (OLED) devices. As such, the development of fluorescent PIs with high fluorescence quantum efficiency for their application fields in the OLED is an important research direction in the near future. In this review, we provide a comprehensive overview of fluorescent PIs as well as the methods to improve the fluorescence quantum efficiency of PIs. It is anticipated that this review will serve as a valuable reference and offer guidance for the design and development of fluorescent PIs with high fluorescence quantum efficiency, ultimately fostering further progress in OLED research. Fluorescence ; OLED ; Quantum efficiency ; Microelectronics ; Polyimide ; Materials science ; Photonics ; Optoelectronics ; Nanotechnology ; Physics ; Optics Synthesis and properties of polymers ; Organic Electronics and Photovoltaics ; Organic Light-Emitting Diodes Research
Authors: J. Tao | Fang Guo | Yue Sun | Xiaoxia Sun | Yu Hu
Source: Micromachines (article, 2024-01-22)
Field: Chemistry — Spectroscopy

Self-Assembled Nanotubes Based on Chiral H8-BINOL Modified with 1,2,3-Triazole to Recognize Bi3+ Efficiently by ICT Mechanism A novel fluorescent "off" probe <i>R</i>-β-D-<b>1</b> containing a 1,2,3-triazole moiety was obtained by the Click reaction with azidoglucose using H<sub>8</sub>-BINOL as a substrate, and the structure was characterized by <sup>1</sup>H NMR and <sup>13</sup>C NMR and ESI-MS analysis. The fluorescence properties of <i>R</i>-β-D-<b>1</b> in methanol were investigated, and it was found that <i>R</i>-β-D-<b>1</b> could be selectively fluorescently quenched by Bi<sup>3+</sup> in the recognition of 19 metal ions and basic cations. The recognition process of Bi<sup>3+</sup> by <i>R</i>-β-D-<b>1</b> was also investigated by fluorescence spectroscopy, SEM, AFM, etc. The complex pattern of <i>R</i>-β-D-<b>1</b> with Bi<sup>3+</sup> was determined by Job's curve as 1 + 1, and the binding constant K<sub>a</sub> of <i>R</i>-β-D-<b>1</b> and Bi<sup>3+</sup> was valued by the Benesi-Hildebrand equation as 1.01 × 10<sup>4</sup> M<sup>-1</sup>, indicating that the binding force of <i>R</i>-β-D-<b>1</b> and Bi<sup>3+</sup> was medium. The lowest detection limit (LOD) of the self-assembled H<sub>8</sub>-BINOL derivative for Bi<sup>3+</sup> was up to 0.065 µM. The mechanism for the recognition of Bi<sup>3+</sup> by the sensor <i>R</i>-β-D-<b>1</b> may be the intramolecular charge transfer effect (ICT), which was attributed to the fact that the N-3 of the triazole readily serves as an electron acceptor while the incorporation of Bi<sup>3+</sup> serves as an electron donor, and the two readily undergo coordination leading to the quenching of fluorescence. The recognition mechanism and recognition site could be verified by DFT calculation and CDD (Charge Density Difference). Chemistry ; Proton NMR ; Moiety ; Intramolecular force ; Fluorescence ; Quenching (fluorescence) ; Triazole ; Binding constant ; Electron acceptor ; Substrate (aquarium) ; Acceptor ; Photochemistry ; Stereochemistry ; Organic chemistry ; Binding site Molecular Sensors and Ion Detection ; Advanced biosensing and bioanalysis techniques ; Luminescence and Fluorescent Materials
Authors: Bitupan Mohan | Ujjibit Boruah | Rahul Sonkar | Nur Jalal Mondal | Devasish Chowdhury
Source: Particle & Particle Systems Characterization (review, 2024-10-21)
Field: Materials Science — Materials Chemistry

2D‐MoX <sub>2</sub> (X = S, Se, Te) and Their Nanocomposite Toward Sensing Application: A Review Abstract 2D materials, owing to their nearly atomic thickness, have emerged as promising candidates across a broad spectrum of next‐generation devices and systems. In the post‐graphene era, molybdenum‐based dichalcogenides (MoX2, where X = S, Se, Te), possessing a graphene‐like structure, represent one of the most promising subsets among 2D transition metal dichalcogenides (TMDs) due to their extensively researched and distinctive electronic, optical, and mechanical properties. Further with their distinct properties of different phases (2H, 1T) make it attractive for both fundamental and applied research. It finds diverse applications, spanning from optoelectronics to catalysis and sensor development. In this review article, the unique crystal structural properties of MoX 2 are highlighted and their different synthesis methods, incorporating recent advancements in synthesis approaches discussed. Subsequently the recent development of MoX 2 nanocomposite based on carbon, metal, metal oxide and various polymer discussed. Finally, the key challenges impeding the advancement of sensing applications and propose avenues for future development, drawing upon the current progress in 2D MoX 2 and their nanocomposites also find mention in this review. Nanocomposite ; MOX fuel ; Materials science ; Nanotechnology ; Optoelectronics ; Metallurgy 2D Materials and Applications ; Gas Sensing Nanomaterials and Sensors ; MXene and MAX Phase Materials
Authors: Lê Thị Lệ | Nguyễn Thị Huế | Thanh Liêm Nguyễn | Trần Quang Huy | Thuy Thi Thu Nguyen
Source: Beilstein Journal of Nanotechnology (article, 2024-01-12)
Field: Materials Science — Biomaterials

Berberine-loaded polylactic acid nanofiber scaffold as a drug delivery system: The relationship between chemical characteristics, drug-release behavior, and antibacterial efficiency Hydrophobic berberine powder (BBR) and hydrophilic BBR nanoparticles (BBR NPs) were loaded into an electrospun polylactic acid (PLA) nanofiber scaffold for modulating the release behavior of BBR in an aqueous medium. The BBR release from the BBR/PLA and BBR NPs/PLA nanofiber scaffolds was investigated in relation to their chemical characteristics, BBR dispersion into nanofibers, and wettability. The BBR release profiles strongly influenced the antibacterial efficiency of the scaffolds over time. When the BBR was loaded, the BBR/PLA nanofiber scaffold exhibited an extremely hydrophobic feature, causing a triphasic release profile in which only 9.8 wt % of the loaded BBR was released in the first 24 h. This resulted in a negligible inhibitory effect against methicillin-resistant <i>Staphylococcus aureus</i> bacteria. Meanwhile, the BBR NPs/PLA nanofiber scaffold had more wettability and higher concentration of BBR NPs dispersed on the surface of PLA nanofibers. This led to a sustained release of 75 wt % of the loaded BBR during the first 24 h, and consequently boosted the antibacterial effectiveness. Moreover, the cytotoxicity test revealed that the BBR NPs/PLA nanofiber scaffold did not induce any changes in morphology and proliferation of MA-104 cell monolayers. It suggests that the BBR/PLA and BBR NPs/PLA nanofiber scaffolds can be used in different biomedical applications, such as wound dressing, drug delivery systems, and tissue engineering, according to the requirement of BBR concentration for the desired therapeutic effects. Nanofiber ; Polylactic acid ; Scaffold ; Antibacterial activity ; Drug delivery ; Chemistry ; Materials science ; Chemical engineering ; Nanotechnology ; Organic chemistry ; Biomedical engineering ; Bacteria ; Polymer Electrospun Nanofibers in Biomedical Applications ; Advanced Drug Delivery Systems ; Wound Healing and Treatments
Authors: Dalal Nasser Binjawhar | Fawziah A. Al‐Salmi | Maha Ali Alghamdi | Ola A. Abu Ali | Eman Fayad | Youstina William Rizzk | N. Mostafa Ali | Ibrahim M. El‐Deen | Elsayed H. Eltamany
Source: Future Medicinal Chemistry (article, 2024-07-01)
Field: Chemistry — Organic Chemistry

<i>In vitro</i> anti-breast cancer study of hybrid cinnamic acid derivatives bearing 2-thiohydantoin moiety <b>Aim</b>: To synthesize new hybrid cinnamic acids (<b>10a</b>, <b>10b</b> and <b>11</b>) and ester derivatives (<b>7</b>, <b>8</b> and <b>9</b>) and investigate their anti-breast cancer activities.<b>Materials & methods:</b> Compounds <b>7-11</b> were evaluated (<i>in vitro</i>) for their cytotoxic activities against the MCF-7 cell line. A flow cytometry examination was performed. Protein levels of nuclear factor erythroid 2-related factor 2 (Nrf2), topoisomerase II and caspase-9 were measured by qRT-PCR. Molecular docking studies were conducted.<b>Results</b>: Several components were discovered to be active, mainly component <b>11</b>, which induced arrest in the cell cycle at phase S, greatly decreased the expression of Nrf2 and topoisomerase II; and upregulated the expression of caspase-9.<b>Conclusion:</b> The newly thiohydantoin-cinnamic acid hybrids can contribute to creating promising candidates for cancer drugs. Moiety ; In vitro ; Cinnamic acid ; Chemistry ; Bearing (navigation) ; Breast cancer ; Stereochemistry ; Cancer ; Pharmacology ; Biochemistry ; Medicine ; Internal medicine ; Computer science Synthesis and biological activity ; Free Radicals and Antioxidants ; Genomics, phytochemicals, and oxidative stress
Authors: Alexis N. Edwards | Ku‐Lung Hsu
Source: Analytica Chimica Acta (review, 2024-12-15)
Field: Chemistry — Spectroscopy

Emerging opportunities for intact and native protein analysis using chemical proteomics Chemistry ; Proteomics ; Nanotechnology ; Biochemistry Advanced Proteomics Techniques and Applications ; Mass Spectrometry Techniques and Applications ; Glycosylation and Glycoproteins Research
Authors: Masafumi Sugiyama | Yuta Uetake | Nozomu Miyagi | Masaaki Yoshida | Kyoko Nozaki | Takashi Okazoe | Midori Akiyama
Source: Journal of the American Chemical Society (article, 2024-10-29)
Field: Chemistry — Inorganic Chemistry

Exceptionally Short Tetracoordinated Carbon–Halogen Bonds in Hexafluorodihalocubanes Molecules that contain bonds whose length significantly deviates from the average are of interest in the context of understanding the nature and limits of the chemical bonds. However, it is difficult to disentangle the individual contributions of the multiple factors that give rise to such bond-length deviations as reports on such molecules remain scarce. In the present study, we have succeeded in synthesizing hexafluorodihalocubanes of the type C<sub>8</sub>F<sub>6</sub>X<sub>2</sub> (<b>2</b>) (X = Cl (<b>2</b><sub><b>Cl</b></sub>), Br (<b>2</b><sub><b>Br</b></sub>), I (<b>2</b><sub><b>I</b></sub>)), which represent a new series of molecules with unusual C(sp<sup>3</sup>)-halogen bonds. The C(sp<sup>3</sup>)-halogen bonds of <b>2</b><sub><b>Cl</b></sub>, <b>2</b><sub><b>Br</b></sub>, and <b>2</b><sub><b>I</b></sub>, determined via single-crystal X-ray diffraction analysis, are approximately 0.07-0.09 Å shorter than typical C(sp<sup>3</sup>)-halogen bonds. In particular, the carbon-iodine bonds of <b>2</b><sub><b>I</b></sub> are the shortest C(sp<sup>3</sup>)-I bonds reported to date. The solution-state structures and electronic states of the C(sp<sup>3</sup>)-halogen bonds in these hexafluorodihalocubanes were analyzed by X-ray absorption spectroscopy, which revealed detailed information on the length of these C(sp<sup>3</sup>)-halogen bonds in solution and the solid state as well as on the electron-deficient nature of <b>2</b>. Detailed theoretical calculations and a comparison with halotrinitromethanes (<b>1</b>), which represent another series of molecules with shortened C(sp<sup>3</sup>)-halogen bonds, revealed that the factors responsible for the shortening of the C(sp<sup>3</sup>)-halogen bond vary among the different C(sp<sup>3</sup>)-halogen bonds, i.e., for C(sp<sup>3</sup>)-Cl and C(sp<sup>3</sup>)-Br, the s-character and hyperconjugation effects predominate, whereas for C(sp<sup>3</sup>)-I, the interatomic Coulombic interaction effect prevails. Chemistry ; Halogen bond ; Halogen ; Carbon fibers ; Bond ; Polymer chemistry ; Organic chemistry ; Medicinal chemistry ; Business Inorganic Fluorides and Related Compounds ; Crystallography and molecular interactions ; Fluorine in Organic Chemistry
Authors: Georgios Kafkopoulos | Joost Duvigneau | G. Julius Vancsó
Source: Macromolecular Materials and Engineering (article, 2024-03-18)
Field: Materials Science — Surfaces, Coatings and Films

Polydopamine as a Materials Platform to Promote Strong and Durable Interfaces in Thermoplastic Polymer‐Titanium Joints Abstract Joining thermoplastic polymers (TPMs) and metals to form lightweight hybrid structures is of growing industrial and commercial importance. The performance of such materials relies on the bonding strength and endurance of the formed TPM–metal interfaces. The available joining technologies and the mechanisms that govern interfacial adhesion are reviewed in this contribution, highlighting thermal bonding as a commercially attractive joining method. By focusing on molecular interactions to optimize interfacial adhesion, the use of dopamine as a building block to form polydopamine (PDA) based adhesive interlayers in such interfaces is discussed. This work also highlights the potential of PDA to be applied as a load‐bearing adhesive—a notion considered to date unfeasible. Materials science ; Thermoplastic ; Titanium ; Composite material ; Polymer ; Thermoplastic elastomer ; Thermoplastic polymer ; Polymer science ; Metallurgy ; Copolymer Polymer Surface Interaction Studies ; Molecular Junctions and Nanostructures ; Metal and Thin Film Mechanics
Authors: Yin Yuan | Yidan Han | Zhikun Zhang | Shijin Sun | Ke Wu | Junfeng Yang | Junliang Zhang
Source: Angewandte Chemie (article, 2024-06-27)
Field: Chemistry — Organic Chemistry

Enantioselective Arylation of Sulfenamides to Access Sulfilimines Enabled by Palladium Catalysis Abstract Sulfur‐containing functional groups have garnered considerable attention due to their common occurrence in ligands, pharmaceuticals, and insecticides. Nevertheless, enantioselective synthesis of sulfilimines, particularly diaryl sulfilimines remains a challenging and persistent goal. Herein we report a highly enantio‐ and chemoselective cross–coupling of sulfenamides with aryl diazonium salt to construct diverse S(IV) stereocenters by Pd catalysis. Bisphosphine ligands bearing sulfinamide groups play a crucial role in achieving high reactivity and selectivity. This approach provides a general, modular and divergent framework for quickly synthesizing chiral sulfilimines and sulfoximines that are otherwise challenging to access. In addition, the origins of the high chemoselectivity and enantioselectivity were extensively investigated using density functional theory calculations. Enantioselective synthesis ; Palladium ; Catalysis ; Chemistry ; Combinatorial chemistry ; Organic chemistry Sulfur-Based Synthesis Techniques ; Synthesis and Catalytic Reactions ; Catalytic C–H Functionalization Methods
Authors: Hélène Pellissier
Source: Tetrahedron (article, 2024-12-23)
Field: Chemistry — Organic Chemistry

Asymmetric organocatalytic Morita−Baylis−Hillman reaction and asymmetric organocatalytic transformations of Morita−Baylis−Hillman adducts. An update Baylis–Hillman reaction ; Chemistry ; Morita therapy ; Adduct ; Organocatalysis ; Enantioselective synthesis ; Catalysis ; Stereochemistry ; Organic chemistry ; Pure mathematics Asymmetric Synthesis and Catalysis ; Synthetic Organic Chemistry Methods ; Chemical synthesis and alkaloids
Authors: Min Li | Qi Zhang | Xi Kong | Zhijie Li | Zhiping Yang | Sheng Zhao | Zhuoyang Qin | Fei Kong | Sanyou Chen | Jia Su | Ke Ruan | Fazhan Shi | Jiangfeng Du
Source: Advanced Quantum Technologies (article, 2024-01-08)
Field: Chemistry — Physical and Theoretical Chemistry

All‐Optical Thermometry Monitoring Biochemical Kinetics with NV Centers in Diamond Abstract Nanothermometers enable label‐free measurement of biochemical processes with extremely small sample consumption, which is essential to high‐throughput assays for enzyme searching and drug screening. However, high sensitivity and long‐term chemical stability are still crucial challenges for current nanothermometers. Here, the nitrogen‐vacancy centers in diamond are chosen as atomic thermometers and apply the diamond thermometry to kinetic monitoring of biochemical reactions. The performance of all‐optical diamond thermometry are tested under severe chemical conditions with strong acids and bases. Diamond thermometry demonstrates a sensitivity of 80 mK and chemical stability of 62 mK even in the presence of a drastic pH change during neutralization reactions. The thermodynamics of two enzyme‐catalyzed processes: adenosine triphosphate hydrolysis and urea hydrolysis, are further analyzed. The enthalpy changes obtained at the submicron scale by diamond thermometry are in good agreement with commercial macroscopic isothermal titration calorimetry. This method could offer a universal characterization technique for biochemical studies at the femtoliter scale. Diamond ; Chemistry ; Isothermal titration calorimetry ; Chemical stability ; Nitrogen ; Kinetics ; Isothermal process ; Titration ; Enthalpy ; Characterization (materials science) ; Calorimetry ; Analytical Chemistry (journal) ; Thermodynamics ; Materials science ; Nanotechnology ; Physical chemistry ; Organic chemistry thermodynamics and calorimetric analyses ; Diamond and Carbon-based Materials Research ; Chemical Thermodynamics and Molecular Structure
Authors: Xiaobo Dang | Zhixuan Li | Jinlong Shang | Chenyang Zhang | Chao Wang | Zhaoqing Xu
Source: Angewandte Chemie (article, 2024-04-10)
Field: Chemistry — Organic Chemistry

Photoinduced C(sp<sup>3</sup>)−H Bicyclopentylation Enabled by an Electron Donor–Acceptor Complex‐Mediated Chemoselective Three‐Component Radical Relay Abstract The photoredox electron donor–acceptor (EDA) complex‐mediated radical coupling reaction has gained prominence in the field of organic synthesis, finding widespread application in two‐component coupling reactions. However, EDA complex‐promoted multi‐component reactions are not well developed with only a limited number of examples have been reported. Herein, we report a photoinduced and EDA complex‐promoted highly chemoselective three‐component radical arylalkylation of [1.1.1]propellane, which allows the direct functionalization of C(sp 3 )−H with bicyclo[1.1.1]pentanes (BCP)‐aryl groups under mild conditions. A variety of unnatural α‐amino acids, featuring structurally diversified 1,3‐disubstituted BCP moieties, were synthesized in a single‐step process. Notably, leveraging the high tension release of [1.1.1]propellane, the highly unstable transient aryl radical undergoes rapid conversion into a relatively stable tertiary alkyl transient radical, and consequently, the competing side‐reaction of two‐component coupling was entirely suppressed. The strategic use of this transient radical conversion approach would be useful for the design of diverse EDA complex‐mediated multi‐component reactions. It is noteworthy that the highly chemoselective late‐stage incorporation of the 1,3‐disubstituted BCP pharmacophores into peptides was achieved both in liquid‐phase and solid‐phase reactions. This advancement is anticipated to have significant application potential in the future development of peptide drugs. Relay ; Chemistry ; Component (thermodynamics) ; Acceptor ; Electron acceptor ; Photochemistry ; Electron donor ; Electron ; Catalysis ; Organic chemistry ; Physics Radical Photochemical Reactions ; CO2 Reduction Techniques and Catalysts ; Catalytic C–H Functionalization Methods
Authors: Kaimin Jia | Helen H. Sun | Yiyan Zhou | Wenjun Zhang
Source: Current Opinion in Chemical Biology (review, 2024-05-23)
Field: Chemistry — Organic Chemistry

Biosynthesis of isonitrile lipopeptides Biosynthesis ; Chemistry ; Computational biology ; Combinatorial chemistry ; Biochemistry ; Biology ; Gene Carbohydrate Chemistry and Synthesis ; Microbial Natural Products and Biosynthesis ; Enzyme Catalysis and Immobilization