jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Omnia Kutkat | Ahmed Kandeil | Yassmin Moatasim | Yaseen A. M. M. Elshaier | Wael A. El‐Sayed | Samir T. Gaballah | Ahmed El Taweel | Mina Nabil Kamel | Mohamed El Sayes | Mohamed A. Ramadan | Rabeh El‐Shesheny | Farouk M. E. Abdel‐Megeid | Richard J. Webby | Ghazi Kayali | Mohamed A. Ali
Source: Pharmaceuticals (article, 2022-03-14)
Field: Chemistry — Organic Chemistry

In Vitro and In Vivo Antiviral Studies of New Heteroannulated 1,2,3-Triazole Glycosides Targeting the Neuraminidase of Influenza A Viruses There is an urgent need to develop and synthesize new anti-influenza drugs with activity against different strains, resistance to mutations, and suitability for various populations. Herein, we tested in vitro and in vivo the antiviral activity of new 1,2,3-triazole glycosides incorporating benzimidazole, benzooxazole, or benzotriazole cores synthesized by using a click approach. The Cu-catalyzation strategy consisted of 1,3-dipolar cycloaddition of the azidoalkyl derivative of the respective heterocyclic and different glycosyl acetylenes with five or six carbon sugar moieties. The antiviral activity of the synthesized glycosides against wild-type and neuraminidase inhibitor resistant strains of the avian influenza H5N1 and human influenza H1N1 viruses was high in vitro and in mice. Structure-activity relationship studies showed that varying the glycosyl moiety in the synthesized glycosides enhanced antiviral activity. The compound (2<i>R</i>,3<i>R</i>,4<i>S</i>,5<i>R</i>)-2-((1-(Benzo[d]thiazol-2-ylmethyl)-1<i>H</i>-1,2,3-triazol-4-yl)methoxy)tetrahydro-2<i>H</i>-pyran-3,4,5-triyl triacetate (Compound <b>9c</b>) had a 50% inhibitory concentration (IC<sub>50</sub>) = 2.280 µM and a ligand lipophilic efficiency (LLE) of 6.84. The compound (2<i>R</i>,3<i>R</i>,4<i>S</i>,5<i>R</i>)-2-((1-((1<i>H</i>-Benzo[d]imidazol-2-yl)methyl)-1<i>H</i>-1,2,3-triazol-4-yl)methoxy)tetrahydro-2<i>H</i>-pyran-3,4,5-triyl triacetate had IC<sub>50</sub> = 2.75 µM and LLE = 7.3 after docking analysis with the H5N1 virus neuraminidase. Compound <b>9c</b> achieved full protection from H1N1 infection and 80% protection from H5N1 in addition to a high binding energy with neuraminidase and was safe in vitro and in vivo. This compound is suitable for further clinical studies as a new neuraminidase inhibitor. Zanamivir ; Neuraminidase ; Glycoside ; In vivo ; Chemistry ; Stereochemistry ; Click chemistry ; Influenza A virus ; 1,2,3-Triazole ; Triazole ; Oseltamivir ; In vitro ; Virus ; Virology ; Biology ; Combinatorial chemistry ; Biochemistry ; Medicine ; Organic chemistry ; Coronavirus disease 2019 (COVID-19) Click Chemistry and Applications ; Influenza Virus Research Studies ; Monoclonal and Polyclonal Antibodies Research
Authors: Hao Wang | Lei Fu | Chunlin Zhou | Gang Li
Source: Chemical Science (article, 2022-01-01)
Field: Chemistry — Organic Chemistry

Pd(<scp>ii</scp>)-catalyzed <i>meta</i>-C–H bromination and chlorination of aniline and benzoic acid derivatives An unprecedented Pd-catalyzed meta -C–H bromination and chlorination of highly substituted aniline and benzoic acid derivatives using N -bromophthalimide is reported. Halogenation ; Aniline ; Benzoic acid ; Catalysis ; Chemistry ; Medicinal chemistry ; Organic chemistry Catalytic C–H Functionalization Methods ; Oxidative Organic Chemistry Reactions ; Vanadium and Halogenation Chemistry
Authors: Katie Ruffell | Liliana C. Gallegos | Kenneth B. Ling | Robert S. Paton | Liam T. Ball
Source: Angewandte Chemie International Edition (article, 2022-10-17)
Field: Chemistry — Organic Chemistry

Umpolung Synthesis of Pyridyl Ethers by Bi<sup>V</sup>‐Mediated O‐Arylation of Pyridones We report that O-selective arylation of 2- and 4-pyridones with arylboronic acids is affected by a modular, bismacycle-based system. The utility of this umpolung approach to pyridyl ethers, which is complementary to conventional methods based on S<sub>N</sub> Ar or cross-coupling, is demonstrated through the concise synthesis of Ki6783 and picolinafen, and the formal synthesis of cabozantib and golvatinib. Computational investigations reveal that arylation proceeds in a concerted fashion via a 5-membered transition state. The kinetically-controlled regioselectivity for O-arylation-which is reversed relative to previous Bi<sup>V</sup> -mediated pyridone arylations-is attributed primarily to the geometric constraints imposed by the bismacyclic scaffold. Umpolung ; Regioselectivity ; Chemistry ; Combinatorial chemistry ; Modular design ; Stereochemistry ; Medicinal chemistry ; Catalysis ; Organic chemistry ; Computer science ; Programming language Catalytic Cross-Coupling Reactions ; Synthetic Organic Chemistry Methods ; Chemical synthesis and alkaloids
Authors: Krishna D. B. Anapindi | Elena V. Romanova | James W. Checco | Jonathan V. Sweedler
Source: Pharmacological Reviews (review, 2022-06-16)
Field: Chemistry — Spectroscopy

Mass Spectrometry Approaches Empowering Neuropeptide Discovery and Therapeutics Biology ; Computational biology ; Drug discovery ; Bioinformatics Mass Spectrometry Techniques and Applications ; Receptor Mechanisms and Signaling ; Neuropeptides and Animal Physiology
Authors: Weibing Wang | Ying Zhou | Bo Liang | Bo Wang | Meng Zhang | Sichao Tan
Source: International Journal of Advanced Nuclear Reactor Design and Technology (article, 2022-11-28)
Field: Materials Science — Metals and Alloys

Electrochemical behavior and corrosion rate prediction study of alloy 690 Alloy 690 is a material commonly used in heat transfer tubes of steam generators (SGTs). The electrochemical corrosion behavior in different volumes (V) of NaCl–Na2S2O3 solution for different surface roughness (Ra) of alloy 690 was studied, and a BPNN model for predicting electrochemical corrosion parameters of alloy 690 was established (CP and CCD). The results show that Ra on the surface of alloy 690 destroys the passivation film and changes the oxygen vacancies in the passivation film, so that Cl− is more easily attached to the passivation film. Finally, accelerated electrochemical reactions on the surface of SGTs. When the solution is Na2S2O3, with the increase of Ra on the metal surface (0.0977≤ Ra ≤ 1.1661), the corrosion potential gradually decreases. BPNN can accurately predict the electrochemical corrosion rate of alloy 690 under different conditions, and the relative error is less than 10%. In this paper, an artificial intelligence model is established for the first time to predict the relationship between Ra and electrochemical corrosion, and the conclusion can be used to schedule the maintenance process of the SG, thereby reducing the risk of structural failure and maintenance costs. Passivation ; Corrosion ; Alloy ; Materials science ; Electrochemistry ; Metallurgy ; Surface roughness ; Metal ; Chemical engineering ; Composite material ; Electrode ; Chemistry ; Layer (electronics) ; Physical chemistry Hydrogen embrittlement and corrosion behaviors in metals ; Corrosion Behavior and Inhibition ; High-Temperature Coating Behaviors
Authors: Ana Senkić | Josip Bajo | Antonio Supina | Borna Radatović | Nataša Vujičić
Source: Materials Chemistry and Physics (article, 2022-12-16)
Field: Materials Science — Materials Chemistry

Effects of CVD growth parameters on global and local optical properties of MoS2 monolayers Monolayer ; Materials science ; Crystallite ; Chemical vapor deposition ; Stoichiometry ; Nanotechnology ; Fabrication ; Molybdenum disulfide ; Optoelectronics ; Chemical engineering ; Chemistry ; Composite material ; Metallurgy ; Organic chemistry 2D Materials and Applications ; Perovskite Materials and Applications ; Graphene research and applications
Authors: Jun Xu | Rui Li | Zhitao Xu | Xiangzhen Chen | Yongxin Li | Tongqian Zhao | Lei Jia
Source: Sensors and Actuators B Chemical (article, 2022-07-08)
Field: Materials Science — Materials Chemistry

Killing two birds with one stone: Construction of a rare earth hybrid dual-channel fluorescent biosensor with intelligent broadcasting function and visualized synchronous assessment of multi-objectives Biosensor ; Fluorescence ; Materials science ; Optoelectronics ; Nanosensor ; Nanotechnology ; Computer science ; Optics ; Physics Carbon and Quantum Dots Applications ; Advanced biosensing and bioanalysis techniques ; Luminescence and Fluorescent Materials
Authors: Ruixue Zhao | Gary L. Haller | Johannes A. Lercher
Source: Microporous and Mesoporous Materials (article, 2022-12-05)
Field: Chemistry — Inorganic Chemistry

Alkene adsorption and cracking on acidic zeolites – A gradual process of understanding Alkene ; Carbenium ion ; Chemistry ; Fluid catalytic cracking ; Catalysis ; Zeolite ; Brønsted–Lowry acid–base theory ; Photochemistry ; Organic chemistry Zeolite Catalysis and Synthesis ; Mesoporous Materials and Catalysis ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Yongxu Hu | Lei Zheng | Jie Li | Yinan Huang | Zhongwu Wang | Xueying Lu | Yu Li | Shuguang Wang | Yajing Sun | Shuaishuai Ding | Deyang Ji | Yong Lei | Xiaosong Chen | Liqiang Li | Wenping Hu
Source: Advanced Science (article, 2022-12-03)
Field: Materials Science — Materials Chemistry

Organic Phase‐Change Memory Transistor Based on an Organic Semiconductor with Reversible Molecular Conformation Transition Phase-change semiconductor is one of the best candidates for designing nonvolatile memory, but it has never been realized in organic semiconductors until now. Here, a phase-changeable and high-mobility organic semiconductor (3,6-DATT) is first synthesized. Benefiting from the introduction of electrostatic hydrogen bond (S···H), the molecular conformation of 3,6-DATT crystals can be reversibly modulated by the electric field and ultraviolet irradiation. Through experimental and theoretical verification, the tiny difference in molecular conformation leads to crystalline polymorphisms and dramatically distinct charge transport properties, based on which a high-performance organic phase-change memory transistor (OPCMT) is constructed. The OPCMT exhibits a quick programming/erasing rate (about 3 s), long retention time (more than 2 h), and large memory window (i.e., large threshold voltage shift over 30 V). This work presents a new molecule design concept for organic semiconductors with reversible molecular conformation transition and opens a novel avenue for memory devices and other functional applications. Organic semiconductor ; Transistor ; Materials science ; Phase transition ; Semiconductor ; Phase (matter) ; Chemical physics ; Optoelectronics ; Nanotechnology ; Chemistry ; Condensed matter physics ; Organic chemistry ; Electrical engineering ; Physics ; Engineering Phase-change materials and chalcogenides ; Advanced Memory and Neural Computing ; Transition Metal Oxide Nanomaterials
Authors: Ákos Lakatos | A. Csík
Source: Polymers (article, 2022-04-14)
Field: Chemistry — Spectroscopy

Multiscale Thermal Investigations of Graphite Doped Polystyrene Thermal Insulation Nowadays, to improve quality of life, to have a more comfortable life, in internal spaces we try to maintain conditions that are free from external environmental influences. Thus, existing as well as newly built houses have adequate interiors maintaining their temperature, warming, or cooling due to the environment compensation. One way to create this is to reduce the heat loss in buildings. An option to achieve this is the application of thermal insulations. Nowadays, the use of super insulation materials such as aerogel and vacuum insulation panels and other nano-structured insulations, such as graphite doped expanded polystyrene, is becoming increasingly justified. These are relatively new materials, and we know only a little about them. This paper presents research results based on temperature-induced investigations of nanostructured graphite expanded polystyrene, to reveal its thermal stability after long-term and short-term thermal annealing, simulating the ageing of the material. Firstly, with a differential scanning calorimeter, we will explore the thermal stability profile of the specimens. After this, the paper will present temperature-induced changes in both the thermal properties and the structure of the samples. We will also present changes in the thermal conductivity, modifications in the surface, and compressive property variation induced by thermal annealing. The samples were thermal annealed at 70 °C for 6 weeks, at 100 and 110 °C for 1 h. Besides the thermal conductivity measurements with Netzsch 446 heat flow meter equipment, we will present specific heat capacity measurement results executed with the same equipment. Moreover, sorption isotherms of the as-received and annealed samples were registered and completed with hydrophobic experiments, too. Furthermore, from the measurements, we showed that temperature should affect a significant change in the thermal conductivity of materials. Moreover, the changes in the graphite expanded polystyrene before and after thermal annealing were investigated by Scanning Electron Microscopy, as well as optical microscopy. The structural changes were further followed by an X-ray diffractometer and the IR absorption capability was tested, too. Materials science ; Expanded polystyrene ; Thermal conductivity ; Composite material ; Thermal insulation ; Polystyrene ; Graphite ; Thermal ; Thermal stability ; Thermal conduction ; Vacuum insulated panel ; Differential scanning calorimetry ; Polymer ; Thermodynamics ; Chemical engineering Aerogels and thermal insulation ; Advanced Sensor and Energy Harvesting Materials ; Building Energy and Comfort Optimization
Authors: Wahib Aggoune | Alberto Eljarrat | Dmitrii Nabok | K. Irmscher | Martina Župančić | Zbigniew Galazka | M. Albrecht | Christoph T. Koch | Claudia Draxl
Source: Communications Materials (article, 2022-03-03)
Field: Materials Science — Materials Chemistry

A consistent picture of excitations in cubic BaSnO3 revealed by combining theory and experiment Abstract Among the transparent conducting oxides, the perovskite barium stannate is most promising for various electronic applications due to its outstanding carrier mobility achieved at room temperature. However, most of its important characteristics, such as band gaps, effective masses, and absorption edge, remain controversial. Here, we provide a fully consistent picture by combining state-of-the-art ab initio methodology with forefront electron energy-loss spectroscopy and optical absorption measurements. Valence electron energy-loss spectra, featuring signals originating from band gap transitions, are acquired on defect-free sample regions of a BaSnO 3 single crystal. These high-energy-resolution measurements are able to capture also very weak excitations below the optical gap, attributed to indirect transitions. By temperature-dependent optical absorption measurements, we assess band-gap renormalization effects induced by electron-phonon coupling. Overall, we find for the effective electronic mass, the direct and the indirect gap, the optical gap, as well as the absorption onsets and spectra, excellent agreement between both experimental techniques and the theoretical many-body results, supporting also the picture of a phonon-mediated mechanism where indirect transitions are activated by phonon-induced symmetry lowering. This work demonstrates a fruitful connection between different high-level theoretical and experimental methods for exploring the characteristics of advanced materials. Band gap ; Effective mass (spring–mass system) ; Condensed matter physics ; Phonon ; Absorption edge ; Materials science ; Absorption spectroscopy ; Direct and indirect band gaps ; Molecular physics ; Chemistry ; Optoelectronics ; Optics ; Physics Electronic and Structural Properties of Oxides ; Magnetic and transport properties of perovskites and related materials ; Semiconductor materials and devices
Authors: Junya Ohyama | Yuka Tsuchimura | Hiroshi Yoshida | Masato Machida | Shun Nishimura | Keisuke Takahashi
Source: The Journal of Physical Chemistry C (article, 2022-11-09)
Field: Materials Science — Materials Chemistry

Bayesian-Optimization-Based Improvement of Cu-CHA Catalysts for Direct Partial Oxidation of CH<sub>4</sub> In the present study, the catalytic performance of a Cu zeolite for partial CH4 oxidation is improved by refinement of catalyst composition using the Bayesian optimization method. For application to this challenging reaction, the activity of the catalyst needs to be improved while maintaining its selectivity for partial oxidation products; thus, both catalytic activity and selectivity are set as objective variables in this study. Accordingly, a model describing how zeolite composition affects its catalytic activity and selectivity is prepared from an experimental data set by the Bayesian optimization method. Optimal catalyst compositions identified from the model are evaluated experimentally, and the model and expected improvement (EI) are updated by another cycle of Bayesian optimization using the newly obtained experimental data. This trial cycle is repeated until the proposed optimal composition is confirmed experimentally. In the present work, Cu-CHA zeolites are used because they show relatively high catalytic performances among the various Cu zeolites. Cu-CHA catalysts having various Cu-ion exchange rates (Cu IERs) and four different Si/Al2 ratios (5.2, 7.2, 10, and 19.5) are synthesized and evaluated in CH4–O2–H2O flow reactor experiments. The Bayesian optimization process achieved optimization of Cu-IER and Si/Al2 in only two cycles of the optimization process using 22 data. Therefore, Bayesian optimization is demonstrated as a means to improve Cu-CHA catalysts for partial CH4 oxidation. Catalysis ; Selectivity ; Partial oxidation ; Bayesian optimization ; Process optimization ; Zeolite ; Chemistry ; Bayesian probability ; Materials science ; Computer science ; Chemical engineering ; Organic chemistry ; Machine learning ; Artificial intelligence Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Jaime Millán‐Santiago | Rafael Lucena | Soledad Cárdenas
Source: Analytical and Bioanalytical Chemistry (article, 2022-03-10)
Field: Chemistry — Analytical Chemistry

Pre-cleaned bare wooden toothpicks for the determination of drugs in oral fluid by mass spectrometry This article deepens the potential of pre-cleaned bare wooden toothpicks (pb-WTs) for extracting drugs (antidepressants and acetaminophen) from oral fluid samples. The leaching of the intrinsic compounds from the wood matrix is identified as the main challenge for the final determination of the targets, even when a very selective instrumental technique, such as mass spectrometry, is employed. The pre-cleaning of the WTs is proposed for improving the analytical performance. The number of cleaning cycles depends on the injection mode (direct infusion or chromatography) into the mass spectrometer. The different variables affecting the extraction of selected antidepressant drugs were studied in detail, and the optimum procedure was validated using the two mentioned injection modes. The limits of detection were in the ranges 0.1-0.5 ng/mL and 0.1-0.3 ng/mL for direct infusion and liquid chromatography, respectively. The intra-day precision (expressed as relative standard deviation) was better than 12.1% and 8.6%, for direct infusion and liquid chromatography, respectively. Single-blind samples were used to study the applicability of the method. Finally, as a proof-of-concept, the potential of pb-WTs for in vivo sampling was outlined. Mass spectrometry ; Chromatography ; Designer drug ; Gas chromatography–mass spectrometry ; Chemistry ; Analytical Chemistry (journal) ; Environmental chemistry ; Drug ; Medicine ; Pharmacology Analytical chemistry methods development ; Mass Spectrometry Techniques and Applications ; Analytical Chemistry and Chromatography
Authors: Aziz Unnisa | Nigel H. Greig | Mohammad Amjad Kamal
Source: Current Medicinal Chemistry (review, 2022-03-29)
Field: Materials Science — Biomaterials

Nanotechnology: A Promising Targeted Drug Delivery System forBrain Tumours and Alzheimer's Disease Nanotechnology is the process of modulating shape and size at the nanoscale to design and manufacture structures, devices, and systems. Nanotechnology's prospective breakthroughs are incredible, and some cannot even be comprehended right now. The blood-brain barrier, which is a prominent physiological barrier in the brain, limits the adequate elimination of malignant cells by changing the concentration of therapeutic agents at the target tissue. Nanotechnology has sparked interest in recent years as a way to solve these issues and improve drug delivery. Inorganic and organic nanomaterials have been found to be beneficial for bioimaging approaches and controlled drug delivery systems. Brain cancer (BC) and Alzheimer's disease (AD) are two of the prominent disorders of the brain. Even though the pathophysiology and pathways for both disorders are different, nanotechnology with common features can deliver drugs over the BBB, advancing the treatment of both disorders. This innovative technology could provide a foundation for combining diagnostics, treatments, and delivery of targeted drugs to the tumour site, further supervising the response and designing and delivering materials by employing atomic and molecular elements. There is currently limited treatment for Alzheimer's disease, and reversing further progression is difficult. Recently, various nanocarriers have been investigated to improve the bioavailability and efficacy of many AD treatment drugs. Nanotechnology-assisted drugs can penetrate the BBB and reach the target tissue. However, further research is required in this field to ensure the safety and efficacy of drug-loaded nanoparticles. The application of nanotechnology in the diagnosis and treatment of brain tumours and Alzheimer's disease is briefly discussed in this review. Nanocarriers ; Drug delivery ; Nanotechnology ; Applications of nanotechnology ; Medicine ; Targeted drug delivery ; Drug ; Disease ; Nanomedicine ; Brain cancer ; Cancer ; Pharmacology ; Materials science ; Nanoparticle ; Pathology ; Internal medicine Nanoparticle-Based Drug Delivery ; Graphene and Nanomaterials Applications ; Nanoparticles: synthesis and applications
Authors: Zi Yang | Can Li | Xingchen Liu | Xinyu Li | Na Yu | Yi Ren
Source: Angewandte Chemie International Edition (article, 2022-09-16)
Field: Materials Science — Materials Chemistry

Facile Route to Novel Diazaphosphinine‐Based Polycyclic Aromatic Hydrocarbons Doping main-group elements has become a unique strategy to fine-tune optoelectronic properties of organic π-conjugated molecules. Herein, we report the first example of diazaphosphinine based polycyclic hydrocarbons (DP-PAHs) via facile synthetic protocols. Synthesis of diazaphosphinine heterocycles harnesses mild and efficient P-N chemistry. The heterocycles readily undergo photocyclizations by using only oxidants. The photocyclization protocol is applicable to the heterocycles with various P-centers. We successfully extended the protocols in extended DP-PAHs with 13-fused aromatic rings. Further adjusting P-chemistry allows to efficiently fine-tune the singlet and triplet emission characteristics. More importantly, single-molecule white-light-emitting character was achieved via the balanced singlet and triplet emission of DP-PAH. Therefore, this work opens up new horizons in the area of organic π-conjugated materials. Conjugated system ; Molecule ; Singlet state ; Chemistry ; Singlet oxygen ; Combinatorial chemistry ; Doping ; Photochemistry ; Organic chemistry ; Materials science ; Optoelectronics ; Polymer ; Physics ; Oxygen Luminescence and Fluorescent Materials ; Organoboron and organosilicon chemistry ; Synthesis and Properties of Aromatic Compounds