jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Guoquan Gao | Lan Jiang | Bofeng Xue | Fei Yang | Ti Wang | Yan Wan | Tong Zhu
Source: Small Methods (article, 2023-01-08)
Field: Materials Science — Materials Chemistry

Unconventional Shrinkage of Hot Electron Distribution in Metal Directly Visualized by Ultrafast Imaging Elucidation of hot carrier transport and cooling mechanisms at the micro-/nanoscale is critical for optoelectronics, thermal management, and photocatalysis. Spatiotemporal evolution of hot electrons is usually convoluted with their ultrafast dynamics. Herein, an ultrafast microscopy is employed to directly track the spatiotemporal distribution of photoexcited hot electrons, providing a transformative approach to unravel the competitive relationship of transport and cooling. In the temporal evolution profiles of hot electron distribution, an anomalous contracting stage showing obvious thickness and fluence dependency is observed, with a characteristic end time indicating the completion of electron-phonon (e-ph) thermalization. Hot electron transport plays a prominent role in the competition with e-ph coupling, while interfacial heat dissipation dominates nonequilibrium state evolution with thickness below ballistic length. This work significantly enriches the tool kit of ultrafast techniques and provides guidance for rational design and optimization of micro-/nanodevices. Ultrashort pulse ; Thermalisation ; Materials science ; Electron ; Fluence ; Chemical physics ; Dissipation ; Nanotechnology ; Non-equilibrium thermodynamics ; Ballistic conduction ; Optoelectronics ; Optics ; Chemistry ; Atomic physics ; Physics ; Nuclear physics ; Thermodynamics Thermal properties of materials ; Thermal Radiation and Cooling Technologies ; Photoacoustic and Ultrasonic Imaging
Authors: Hammed H. A. M. Hassan | Amel F. Elhusseiny
Source: BMC Chemistry (article, 2023-05-03)
Field: Chemistry — Organic Chemistry

A new antimicrobial PVC-based polymeric material incorporating bisacylthiourea complexes A new antimicrobial material incorporating Cu(I) and Cd(II) complexes of bisacylthiourea derivatives in a PVC film was successfully synthesized and characterized by IR, UV, NMR, SEM, and thermal analyses. The results revealed that on coordination, the electronic structure change of the ligand affects practically all their spectral vibrational pattern; however, within the complex pattern, some vibrations indicated that the thiourea derivative behaves as a neutral ligand, which coordinates the metal ion through the sulfur atom of the thiocarbonyl group. The greater affinity of the S atom for Cu<sup>+ 1</sup> played a role in Cu(II)→Cu(I) reduction, and the intramolecular hydrogen bonds of the type of (NH···Cl) further stabilized the obtained Cu(I) complex in dioxane. The antimicrobial activity shows that all investigated compounds exhibit excellent activity compared to standard antibiotics. The antibacterial power of the PVC/Cd composite is significantly superior against the most resistant species to both disinfectants and antibiotics compared to its PVC/Cu analogue; nevertheless, the latter exhibited activity equal to an average halo diameter of 29 ± 0.33 mm against pathogenic E. coli ATCC 25,922, indicating excellent G (-) activity. Interestingly, the PVC/Cd composite exhibited excellent activity against pathogenic C. albicans RCMB 005003 (1) ATCC 10,231, while its PVC/Cu analogue was inactive. These materials may be used to reduce infection in wounds either as a composite film or coated barrier dressings, and in addition, the results should open a new direction in antimicrobial surface engineering within the biomedical field. Further challenges are the development of reusable and broad-range antimicrobial polymers.. Thiourea ; Antimicrobial ; Ligand (biochemistry) ; Hydrogen bond ; Chemistry ; Metal ; Intramolecular force ; Antibacterial activity ; Nuclear chemistry ; Materials science ; Stereochemistry ; Molecule ; Organic chemistry ; Bacteria Antimicrobial agents and applications ; Polymer Science and PVC ; Nanoparticles: synthesis and applications
Authors: Varsha Snehi | Hritik Verma | Sunam Saha
Source: International Journal of Science and Healthcare Research (article, 2023-01-12)
Field: Chemistry — Organic Chemistry

An Extensive Review on Biological Interest of Quinoline and Its Analogues The medicinal potential of quinoline, a flexible bicyclic heterocyclic scaffold, is significant. Some compounds with quinoline nuclei are preferred therapeutic agents for various diseases. Several quinoline derivatives demonstrate a wide range of antibacterial, anti-inflammatory, anticancer, anthelmintic, antidiabetic, antifungal and antiprotozoal activities, many of which are being studied in clinical studies to treat potentially fatal diseases and disorders. Clinically effective drugs widely used to treat various human diseases/disorders include several compounds with quinoline skeletons. In the development of more recent drugs, medicinal chemists' attention was drawn to the clinical efficacy of some of these compounds and the adaptability of the quinoline nucleus. This pharmacophore is becoming more and more important, as seen by the disproportionately large number of patents filed in a short amount of time. The multi-target approach or hybridization is considered a promising strategy in drug design and discovery; hybridization may improve affinity and potency while simultaneously decreasing the resistance and side effects. The main part of this review focuses on and highlights the functionalization of quinoline for biological and pharmaceutical activities. Keywords: [Quinoline, Antibacterial activity, Antimalarial activity, Antifungal activity] Quinoline ; Pharmacophore ; Antifungal ; Antiprotozoal ; Pharmacology ; Drug discovery ; Drug ; Chemistry ; Combinatorial chemistry ; Medicine ; Biology ; Biochemistry ; In vitro ; Microbiology ; Organic chemistry Synthesis and biological activity ; Synthesis and Characterization of Heterocyclic Compounds ; Computational Drug Discovery Methods
Authors: Ryotaro Kawamura | Tsuyoshi Michinobu
Source: Polymers (article, 2023-12-10)
Field: Materials Science — Polymers and Plastics

PEDOT:PSS versus Polyaniline: A Comparative Study of Conducting Polymers for Organic Electrochemical Transistors Organic electrochemical transistors (OECTs) based on conducting polymers have attracted significant attention in the field of biosensors. PEDOT:PSS and polyaniline (PANI) are representative conducting polymers used for OECTs. While there are many studies on PEDOT:PSS, there are not so many reports on PANI-based OECTs, and a detailed study to compare these two polymers has been desired. In this study, we investigated the fabrication conditions to produce the best performance in the OECTs using the above-mentioned two types of conducting polymers. The two main parameters were film thickness and film surface roughness. For PEDOT:PSS, the optimal conditions for fabricating thin films were a spin-coating rate of 3000 rpm and a DI water immersion time of 18 h. For PANI, the optimal conditions were a spin-coating rate of 3000 rpm and DI water immersion time of 5 s, and adding dodecylbenzenesulfonic acid (DBSA) was found to provide better OECT performances. The OECT performances based on PEDOT:PSS were superior to those based on PANI in terms of conductivity and transconductance, but PANI showed excellence in terms of film thickness and surface smoothness, leading to the good reproducibility of OECT performances. PEDOT:PSS ; Materials science ; Conductive polymer ; Polyaniline ; Coating ; Polymer ; Nanotechnology ; Composite material ; Polymerization Conducting polymers and applications ; Advanced Sensor and Energy Harvesting Materials ; Analytical Chemistry and Sensors
Authors: Chengyuan Xing | Xiaoming Zheng | Tian Deng | Ling Zeng | Xin Liu | Xinjin Chi
Source: Pharmaceutics (review, 2023-05-19)
Field: Materials Science — Biomaterials

The Role of Cyclodextrin in the Construction of Nanoplatforms: From Structure, Function and Application Perspectives Cyclodextrins (CyDs) in nano drug delivery systems have received much attention in pursuit of good compatibility, negligible toxicity, and improved pharmacokinetics of drugs. Their unique internal cavity has widened the application of CyDs in drug delivery based on its advantages. Besides this, the polyhydroxy structure has further extended the functions of CyDs by inter- and intramolecular interactions and chemical modification. Furthermore, the versatile functions of the complex contribute to alteration of the physicochemical characteristics of the drugs, significant therapeutic promise, a stimulus-responsive switch, a self-assembly capability, and fiber formation. This review attempts to list recent interesting strategies regarding CyDs and discusses their roles in nanoplatforms, and may act as a guideline for developing novel nanoplatforms. Future perspectives on the construction of CyD-based nanoplatforms are also discussed at the end of this review, which may provide possible direction for the construction of more rational and cost-effective delivery vehicles. Cyclodextrin ; Drug delivery ; Nanotechnology ; Chemistry ; Materials science ; Organic chemistry Nanoparticle-Based Drug Delivery ; Drug Solubulity and Delivery Systems ; Advanced Drug Delivery Systems
Authors: Andrea Spinaci | Michela Buccioni | Daniela Catarzi | Chang Cui | Vittoria Colotta | Diego Dal Ben | Eleonora Cescon | Beatrice Francucci | Ilenia Grieco | Catia Lambertucci | Gabriella Marucci | Davide Bassani | Matteo Pavan | Flavia Varano | Stephanie Federico | Giampiero Spalluto | Stefano Moro | Rosaria Volpini
Source: Pharmaceuticals (article, 2023-01-23)
Field: Chemistry — Organic Chemistry

“Dual Anta-Inhibitors” of the A2A Adenosine Receptor and Casein Kinase CK1delta: Synthesis, Biological Evaluation, and Molecular Modeling Studies Based on a screening of a chemical library of A<sub>2A</sub> adenosine receptor (AR) antagonists, a series of di- and tri-substituted adenine derivatives were synthesized and tested for their ability to inhibit the activity of the enzyme casein kinase 1 delta (CK1δ) and to bind adenosine receptors (ARs). Some derivatives, here called "dual anta-inhibitors", demonstrated good CK1δ inhibitory activity combined with a high binding affinity, especially for the A<sub>2A</sub>AR. The <i>N</i><sup>6</sup>-methyl-(2-benzimidazolyl)-2-dimethyamino-9-cyclopentyladenine (<b>17</b>, IC<sub>50</sub> = 0.59 μM and KiA<sub>2A</sub> = 0.076 μM) showed the best balance of A<sub>2A</sub>AR affinity and CK1δ inhibitory activity. Computational studies were performed to simulate, at the molecular level, the protein-ligand interactions involving the compounds of our series. Hence, the dual anta-inhibitor <b>17</b> could be considered the lead compound of new therapeutic agents endowed with synergistic effects for the treatment of chronic neurodegenerative and cancer diseases. Adenosine receptor ; Casein kinase 1 ; Adenosine ; Pharmacology ; Chemistry ; Receptor ; IC50 ; Ligand (biochemistry) ; Kinase ; Biochemistry ; Stereochemistry ; Protein kinase A ; Medicine ; In vitro Click Chemistry and Applications ; Adenosine and Purinergic Signaling ; Biochemical and Structural Characterization
Authors: Mahsa Abbasi Kenarsari | Mohsen Vafaee | Mokhtar Nasrollahpour | Seyyed Morteza Mousavi Khoshdel
Source: Scientific Reports (article, 2023-09-12)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Evaluating the appropriateness of γ-graphyne derivatives as electrode materials for supercapacitors DFT calculations were used to study the quantum capacitance of pure, B/Al/Si/N/P-doped, and defective γ-graphyne. Due to the direct relationship between capacitance and electronic states around the Fermi level, structures' electronic properties were evaluated by DOS plots. The results of integrated specific quantum capacitance in the range of water stability potential show an improvement of capacity in each p and n-type doping. The calculated cohesive energies of doped structures reflect the stability enhancement. Also, the stability/capacitance of single and double vacancies in two distinct positions (sp and sp2) were examined. The results illustrate stability retention and quantum capacitance improvement of these defective structures. Among the doped structures, the maximum quantum capacitance is 2251.10 F/gr belonging to the aluminum doped structure (in the sp position). For the defective structures, the maximum quantum capacitance is 4221.69 F/gr belonging to removing two sp carbon atoms. These quantum capacitances significantly improved compared to the pristine structure (1216.87 F/gr) and many other structures. These stunning results can contribute to the design of appropriate structures as electrode materials for high-efficiency supercapacitors. Capacitance ; Quantum capacitance ; Supercapacitor ; Materials science ; Doping ; Graphyne ; Quantum ; Fermi level ; Electronic structure ; Electrode ; Condensed matter physics ; Nanotechnology ; Chemistry ; Physics ; Optoelectronics ; Physical chemistry ; Quantum mechanics ; Electron Supercapacitor Materials and Fabrication ; Advancements in Battery Materials ; Graphene research and applications
Authors: Marija Alešković | Marina Šekutor
Source: RSC Medicinal Chemistry (article, 2023-12-06)
Field: Chemistry — Organic Chemistry

Overcoming barriers with non-covalent interactions: supramolecular recognition of adamantyl cucurbit[<i>n</i>]uril assemblies for medical applications Adamantane, a staple in medicinal chemistry, recently became a cornerstone of a supramolecular host-guest drug delivery system, ADA/CB[<i>n</i>]. Owing to a good fit between the adamantane cage and the host cavity of the cucurbit[<i>n</i>]uril macrocycle, formed strong inclusion complexes find applications in drug delivery and controlled drug release. Note that the cucurbit[<i>n</i>]uril host is not solely a delivery vehicle of the ADA/CB[<i>n</i>] system but rather influences the bioactivity and bioavailability of drug molecules and can tune drug properties. Namely, as host-guest interactions are capable of changing the intrinsic properties of the guest molecule, inclusion complexes can become more soluble, bioavailable and more resistant to metabolic conditions compared to individual non-complexed molecules. Such synergistic effects have implications for practical bioapplicability of this complex system and provide a new viewpoint to therapy, beyond the traditional single drug molecule approach. By achieving a balance between guest encapsulation and release, the ADA/CB[<i>n</i>] system has also found use beyond just drug delivery, in fields like bioanalytics, sensing assays, bioimaging, <i>etc.</i> Thus, chemosensing in physiological conditions, indicator displacement assays, <i>in vivo</i> diagnostics and hybrid nanostructures are just some recent examples of the ADA/CB[<i>n</i>] applicability, be it for displacements purposes or as cargo vehicles. Adamantane ; Supramolecular chemistry ; Drug delivery ; Chemistry ; Molecule ; Combinatorial chemistry ; Nanotechnology ; Drug ; Bioavailability ; Targeted drug delivery ; Stereochemistry ; Materials science ; Organic chemistry ; Bioinformatics ; Pharmacology ; Biology Supramolecular Chemistry and Complexes ; Crystallography and molecular interactions ; Molecular Sensors and Ion Detection
Authors: Antonio J. Feliciano | Eduardo V. Soares | Anton W. Bosman | Clemens van Blitterswijk | Lorenzo Moroni | Vanessa L.S. LaPointe | Matthew B. Baker
Source: ACS Biomaterials Science & Engineering (article, 2023-07-06)
Field: Materials Science — Surfaces, Coatings and Films

Complementary Supramolecular Functionalization Enhances Antifouling Surfaces: A Ureidopyrimidinone-Functionalized Phosphorylcholine Polymer Fibrosis of implants remains a significant challenge in the use of biomedical devices and tissue engineering materials. Antifouling coatings, including synthetic zwitterionic coatings, have been developed to prevent fouling and cell adhesion to several implantable biomaterials. While many of these coatings need covalent attachment, a conceptually simpler approach is to use a spontaneous self-assembly event to anchor the coating to a surface. This could simplify material processing through highly specific molecular recognition. Herein, we investigate the ability to utilize directional supramolecular interactions to anchor an antifouling coating to a polymer surface containing a complementary supramolecular unit. A library of controlled copolymerization of ureidopyrimidinone methacrylate (UPyMA) and 2-methacryloyloxyethyl phosphorylcholine (MPC) was prepared and their UPy composition was assessed. The MPC-UPy copolymers were characterized by <sup>1</sup>H NMR, Fourier transform infrared (FTIR), and gel permeation chromatography (GPC) and found to exhibit similar mol % of UPy as compared to feed ratios and low dispersities. The copolymers were then coated on an UPy elastomer and the surfaces were assessed for hydrophilicity, protein absorption, and cell adhesion. By challenging the coatings, we found that the antifouling properties of the MPC-UPy copolymers with more UPy mol % lasted longer than the MPC homopolymer or low UPy mol % copolymers. As a result, the bioantifouling nature could be tuned to exhibit spatio-temporal control, namely, the longevity of a coating increased with UPy composition. In addition, these coatings showed nontoxicity and biocompatibility, indicating their potential use in biomaterials as antifouling coatings. Surface modification employing supramolecular interactions provided an approach that merges the simplicity and scalability of nonspecific coating methodology with the specific anchoring capacity found when using conventional covalent grafting with longevity that could be engineered by the supramolecular composition itself. Biofouling ; Materials science ; Surface modification ; Methacrylate ; Biocompatibility ; Coating ; Copolymer ; Chemical engineering ; Polymer ; Adhesion ; Phosphorylcholine ; Polymer chemistry ; Supramolecular chemistry ; Fourier transform infrared spectroscopy ; Nanotechnology ; Organic chemistry ; Chemistry ; Composite material ; Molecule ; Membrane Polymer Surface Interaction Studies ; Marine Biology and Environmental Chemistry ; Bone Tissue Engineering Materials
Authors: Akash Mondal | Rohit Kumar | Abhijith Karattil Suresh | Manoj Kumar Sahoo | Ekambaram Balaraman
Source: Catalysis Science & Technology (article, 2023-01-01)
Field: Chemistry — Inorganic Chemistry

Divergence in CH alkylation of indoles under Mn catalysis We report manganese-catalyzed CH alkylation of indole/indolines with alcohols, where catalyst control provides product selectivity. We synthesise several life science molecules (vibrindole A, turbomycin B alkaloid and antileukemic and anticancer agents). Alkylation ; Catalysis ; Indole test ; Manganese ; Chemistry ; Selectivity ; Combinatorial chemistry ; Molecule ; Organic chemistry Asymmetric Hydrogenation and Catalysis ; Catalytic C–H Functionalization Methods ; Chemical Synthesis and Analysis
Authors: Jingyang Shan | Xia Liu | Xiuping Li | Yunru Yu | Bin Kong | Lijie Ren
Source: Engineered Regeneration (article, 2023-01-05)
Field: Materials Science — Materials Chemistry

Advances in antioxidative nanozymes for treating ischemic stroke Ischemic stroke is one of the most common public diseases that increase mortality. In the ischemic brain, blood flow restoration can cause the generation of excess reactive oxygen species (ROS). Endogenous anti-oxidases in the living system, including catalase (CAT) and superoxide dismutase (SOD), can consume the excess ROS by catalysis to regulate inflammation. However, these natural enzymes are difficult to be widely used in the treatment of stroke. Taking advantages of high stability, low cost, and long-term storage, antioxidative nanozymes-mediated treatments have been proven as a promising method against ischemic stroke. To highlight the progress, we summarize the advances in nanozymes with the antioxidative ability for treating ischemic stroke. It is believed that such a promising therapeutic strategy of antioxidative nanozymes will significantly contribute to the field of ischemic stroke. We expect that antioxidative nanozymes will play significant roles in both basic research and clinical applications. Superoxide dismutase ; Stroke (engine) ; Reactive oxygen species ; Ischemic stroke ; Catalase ; Medicine ; Chemistry ; Pharmacology ; Ischemia ; Oxidative stress ; Internal medicine ; Biochemistry Advanced Nanomaterials in Catalysis ; Nanocluster Synthesis and Applications ; Nanoplatforms for cancer theranostics
Authors: Samuel Bernardo‐Bermejo | Jingchuan Xue | Linh Hoang | Elizabeth Billings | Bill Webb | M. Willy Honders | Sanne Venneker | Bram Heijs | María Castro‐Puyana | Marı́a Luisa Marina | Erik B. van den Akker | Marieke Griffioen | Gary Siuzdak | Martin Giera | Elena Sánchez‐López
Source: Nature Protocols (review, 2023-02-08)
Field: Chemistry — Spectroscopy

Quantitative multiple fragment monitoring with enhanced in-source fragmentation/annotation mass spectrometry Mass spectrometry ; Tandem mass spectrometry ; Analyte ; Chemistry ; Chromatography ; Selected reaction monitoring ; Fragmentation (computing) ; Analytical Chemistry (journal) ; Computer science Mass Spectrometry Techniques and Applications ; Metabolomics and Mass Spectrometry Studies ; Advanced Proteomics Techniques and Applications
Authors: Eliezer Ortiz | Madeline M. Evarts | Zachary H. Strong | Jonathan Z. Shezaf | Michael J. Krische
Source: Angewandte Chemie International Edition (article, 2023-03-31)
Field: Chemistry — Organic Chemistry

Ruthenium‐Catalyzed C−C Coupling of Terminal Alkynes with Primary Alcohols or Aldehydes: α,β‐Acetylenic Ketones (Ynones) via Oxidative Alkynylation The first metal-catalyzed oxidative alkynylations of primary alcohols or aldehydes to form α,β-acetylenic ketones (ynones) are described. Deuterium labelling studies corroborate a novel reaction mechanism in which alkyne hydroruthenation forms a transient vinylruthenium complex that deprotonates the terminal alkyne to form the active alkynylruthenium nucleophile. Alkyne ; Chemistry ; Catalysis ; Nucleophile ; Primary (astronomy) ; Alkynylation ; Ruthenium ; Oxidative coupling of methane ; Organic chemistry ; Aldehyde ; Coupling reaction ; Medicinal chemistry Catalytic C–H Functionalization Methods ; Catalytic Alkyne Reactions ; Catalytic Cross-Coupling Reactions