jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Alena Žofková | Heather Mark | Naveen Weerasekera
Source: European Journal of Energy Research (article, 2022-06-27)
Field: Materials Science — Materials Chemistry

Solid State Heat Pipe Based Waste Heat Recovery System for Domestic Power Generation at Local Energy Emergencies Through this work, we have studied a thermoelectric generator-based waste heat recovery system with a low response time for fast energy generation under low and high direct normal solar radiations. Under direct normal radiation of 1000 W m-2, a TEG voltage up to~3 V has been observed within a saturation time of~900 s. A large temperature gradient (15000 K/m) is produced between hot and cold ends of the TEG module under a simple application of solid-fluid convective heat exchanger. Our results show the potential of remote heating and heat transfer for TEG power generation for small scale power emergencies. Thermoelectric generator ; Nuclear engineering ; Heat exchanger ; Materials science ; Waste heat ; Electricity generation ; Convection ; Environmental science ; Work (physics) ; Energy recovery ; Heat transfer ; Heat recovery ventilation ; Mechanics ; Power (physics) ; Thermodynamics ; Thermoelectric effect ; Energy (signal processing) ; Physics ; Engineering Advanced Thermoelectric Materials and Devices ; Thermal Radiation and Cooling Technologies ; Heat Transfer and Optimization
Authors: Yaru Wei | Jing Ma | Tingting Yuan | Jiawei Jiang | Yinli Duan | Juanqin Xue
Source: Acta Chimica Sinica (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

Preparation and Adsorption Properties of Lithium Chloride Intercalation Carbon Nitride 氯化锂插层氮化碳材料的可控制备及吸附性能位亚茹 马晶 Chemistry ; Intercalation (chemistry) ; Lithium (medication) ; Adsorption ; Inorganic chemistry ; Nitride ; Carbon nitride ; Carbon fibers ; Chemical engineering ; Organic chemistry ; Composite number ; Layer (electronics) ; Composite material ; Catalysis MXene and MAX Phase Materials ; Advancements in Battery Materials ; Nanomaterials for catalytic reactions
Authors: Seokjun Ham | Darae Jeong | Hyundong Kim | Chaeyoung Lee | Soobin Kwak | Youngjin Hwang | Junseok Kim
Source: Journal of Function Spaces (article, 2022-06-24)
Field: Materials Science — Materials Chemistry

Linear Stability Analysis of the Cahn–Hilliard Equation in Spinodal Region We study a linear stability analysis for the Cahn–Hilliard (CH) equation at critical and off-critical compositions. The CH equation is solved by the linearly stabilized splitting scheme and the Fourier-spectral method. We define the analytic and numerical growth rates and compare these growth rates with respect to the different average levels. In this study, the linear stability analysis is conducted by classifying three average levels such as zero average, spinodal average, and near critical point levels of free energy function, in the one-dimensional (1D) space. The numerical results provide insight for the dynamics of CH equation at critical and off-critical compositions. Spinodal ; Cahn–Hilliard equation ; Mathematics ; Spinodal decomposition ; Stability (learning theory) ; Critical point (mathematics) ; Linear stability ; Mathematical analysis ; Instability ; Physics ; Phase (matter) ; Differential equation ; Mechanics Solidification and crystal growth phenomena ; Fluid Dynamics and Thin Films ; nanoparticles nucleation surface interactions
Authors: Qi Wang | Ke-jie Feng | Shijie Zhang | Chenyu Li | Ri Li
Source: China Foundry (article, 2022-04-30)
Field: Materials Science — Materials Chemistry

Numerical simulation on fluid flow behavior during 3-dimensional dendrite growth with random preference angle The flow behavior of three-dimensional (3D) dendrite growth with random preferred angle under natural convection was studied by using the Lattice Boltzmann-Cellular Automata (LB-CA) method with dynamic and static grids. In this model, the temperature field, flow field and solute field calculated by Lattice Boltzmann method (LBM) and dendrite growth calculated by CA method were carried out in static and dynamic grids respectively, and the coupling between LBM and CA was performed by interpolation of calculation parameters between dynamic and static grids. Results show that the asymmetry of solid phase distribution makes the streamline distribution more complex. At the initial stage of multiple dendrites growth, the fluid flow is relatively free. When dendrites grow close to each other, the fluid flow is blocked and can only flow along the gap between dendrites. During the wall equiaxed-columnar-central equiaxed crystals transformation (ECET) process, dense eddy current is formed at the wall equiaxed crystals at first. Then, when the wall equiaxed crystals gradually develop into columnar crystals, the eddy current moves with the solid-liquid interface. When the central equiaxed crystals are formed, the eddy current at the front of the columnar crystals gradually disappears. New eddies appear as the central equiaxed crystal grows. Equiaxed crystals ; Materials science ; Lattice Boltzmann methods ; Dendrite (mathematics) ; Mechanics ; Fluid dynamics ; Large eddy simulation ; Flow (mathematics) ; Condensed matter physics ; Geometry ; Physics ; Turbulence ; Composite material ; Microstructure ; Mathematics Solidification and crystal growth phenomena ; Fluid Dynamics and Thin Films ; Lattice Boltzmann Simulation Studies
Authors: Shaoyong Ke | Wenbo Huang | Zhigang Zhang | Yueying Wang | Yani Zhang | Zhaoyuan Wu | Wei Fang | Zhongyi Wan | Yan Gong | Jingzhong Yang | Kaimei Wang | Liqiao Shi
Source: Frontiers in Chemistry (article, 2022-07-12)
Field: Chemistry — Organic Chemistry

Diarylamine-Guided Carboxamide Derivatives: Synthesis, Biological Evaluation, and Potential Mechanism of Action Diarylamines are a class of important skeleton widely existing in drugs or natural products. To discover novel diarylamine analogues as potential drugs, two series of diamide and carboxamide derivatives containing diarylamine scaffold were designed, synthesized and evaluated for their potential cytotoxic activities. The bioassay results indicated that some of the obtained compounds (C5, C6, C7, C11) exhibited good cytotoxic effect on cancer cell lines (SGC-7901, A875, HepG2), especially, compound C11 present significantly selective proliferation inhibition activity on cancer and normal cell lines (MARC145). In addition, the possible apoptosis induction for highly potential molecules was investigated, which present compound C11 could be used as novel lead compound for discovery of promising anticancer agents. Carboxamide ; Lead compound ; Chemistry ; Cytotoxic T cell ; Mechanism of action ; Cancer cell lines ; Bioassay ; Cell culture ; Combinatorial chemistry ; Apoptosis ; Cytotoxicity ; Computational biology ; Structure–activity relationship ; Cancer cell ; Stereochemistry ; Pharmacology ; Cancer ; Biochemistry ; In vitro ; Biology ; Genetics Click Chemistry and Applications ; Synthesis and biological activity ; Enzyme function and inhibition
Authors: Mayara dos Santos Maia | Rodrigo Andrade | Julyanne Maria Saraiva de Sousa | Natália Ferreira de Sousa | Gabriela Zimmermann Prado Rodrigues | Renata Priscila Barros de Menezes | Marcelo Sobral da Silva | Josean Fechine Tavares | Klinger Antônio da França Rodrigues | Luciana Scotti | Marcus Tullius Scotti
Source: Journal of the Brazilian Chemical Society (article, 2022-08-30)
Field: Chemistry — Organic Chemistry

Virtual Screening Based on Ligand and Structure with in vitro Assessment of Neolignans against Trypanosoma cruzi Chagas disease, caused by the parasite Trypanosoma cruzi, occurs most commonly in Latin America. As the treatment is highly toxic and ineffective in the chronic phase of the disease, alternative treatments are needed. Through quantitative structure-activity relationship modeling (QSAR) analysis using ligand-based and structure-based virtual screening methods, we predicted the trypanocidal potential of 47 neolignans against three targets, the enzymes cruzain, trypanothione reductase, and sterol 14-alpha demethylase. A combined analysis allowed for the selection of potent inhibitors against Trypanosoma cruzi. Of these compounds, two were isolated and shown to inhibit the growth of epimastigotes at concentrations of 9.64 and 8.72 μM, and trypomastigote forms at 4.88 and 2.73 μM. Therefore, the compounds (2R, 3R)-2,3-dihydro-2‑(4‑methoxyphenyl)- 3-methyl-5-(E)-propenylbenzofuran (46) and ottomentosa (47) may be a good option of growth inhibitors for the parasite stages and warrant additional study. Trypanosoma cruzi ; Chagas disease ; In vitro ; Quantitative structure–activity relationship ; Virtual screening ; Parasite hosting ; Ligand (biochemistry) ; Chemistry ; Pharmacology ; Biochemistry ; Biology ; Stereochemistry ; Virology ; Drug discovery ; Receptor Synthesis and biological activity ; Plant-derived Lignans Synthesis and Bioactivity ; Fungal Plant Pathogen Control
Authors: Bhaskar S. Dawane
Source: Journal of medical pharmaceutical and allied sciences (article, 2022-12-31)
Field: Chemistry — Organic Chemistry

Design, synthesis and evaluation of novel 3-(substitutedphenyl)-2-(4-(substitutedphenyl) thiazol-2-yl)-2hpyrazolo [3, 4-d] thiazol-5(6h)-one derivatives as anti-breast cancer agents Mainstream cancer research has continued to place a significant emphasis on the development of new and effective therapeutic candidates to tackle rising treatment resistance and off-target toxicities. Here, a series of novel 3-(substitutedphenyl)-2-(4-(substitutedphenyl)thiazol-2-yl)-2Hpyrazolo[3,4-d]thiazol-5(6H)-one derivatives were synthesized and characterized. The ability of the synthesized compounds to reduce the survival of the human breast cancer cell line MDA-MB 231 was evaluated. When compared to the reference chemical, 5-fluorouracil, 3-(4-chlorophenyl)-2-(4- (4-chlorophenyl)thiazol-2-yl)-2H-pyrazolo[3,4d]thiazol-5(6H)-oneand 3-(4-nitrophenyl)-2-(4-(4-nitrophenyl)thiazol-2-yl)-2H-pyrazolo[3,4d]thiazol5(6H)-oneshowed the highest inhibitory activity (IC50:550 0.78 M and 504 0.89, respectively) on the viability of MDA-MB 231 cells. A molecular docking study has been carried out to discover more potent drugs. IC50 ; Chemistry ; Pharmacology ; Cancer research ; In vitro ; Combinatorial chemistry ; Medicine ; Biochemistry Synthesis and biological activity ; Synthesis and Characterization of Heterocyclic Compounds ; Multicomponent Synthesis of Heterocycles
Authors: Esmeralda Sánchez‐Pavón | Javier Recio | Marco Antonio Ramírez‐Morales | Belén Batanero | Koen Clays | Francisco Mendicuti | Gema Marcelo | Thais Carmona | Obis Castaño | Silvia Angelova | José L. Andrés | Juan J. Vaquero | Ana M. Cuadro
Source: Dyes and Pigments (article, 2022-04-14)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Highly efficient unbridged D-A+(D) chromophores based on the quinolizinium cation for nonlinear optical (NLO) applications Chromophore ; Nonlinear optical ; Chemistry ; Nonlinear optics ; Nonlinear system ; Combinatorial chemistry ; Materials science ; Photochemistry ; Physics ; Quantum mechanics Nonlinear Optical Materials Research ; Crystal structures of chemical compounds ; Crystal Structures and Properties
Authors: Lamya H. Al-Wahaibi | Hazem A. Ghabbour | Fatmah A. M. Al-Omary | Edward R. T. Tiekink | Ali A. El‐Emam
Source: Zeitschrift für Kristallographie - New Crystal Structures (article, 2022-05-04)
Field: Chemistry — Organic Chemistry

Crystal structure of 5-(adamantan-1-yl)-3-[(4-trifluoromethylanilino)methyl]-2,3-dihydro-1,3,4-oxadiazole-2-thione, C<sub>20</sub>H<sub>22</sub>F<sub>3</sub>N<sub>3</sub>OS Abstract C 20 H 22 F 3 N 3 OS, triclinic, P 1 (no. 1), a = 6.9678(8) Å, b = 10.7614(14) Å, c = 13.0503(14) Å, α = 76.870(3)°, β = 88.004(4)°, γ = 87.275(4)°, V = 951.60(19) Å 3 , Z = 2, R gt ( F ) = 0.0629, wR ref ( F 2 ) = 0.1626, T = 100 K. Triclinic crystal system ; Crystal structure ; Oxadiazole ; Crystallography ; Crystal (programming language) ; Chemistry ; Medicinal chemistry ; Stereochemistry ; Organic chemistry ; Computer science Synthesis and biological activity ; Crystal structures of chemical compounds ; Magnetism in coordination complexes
Authors: Hamdullah SEÇKİN | İsmet Meydan
Source: Brazilian Journal of Pharmaceutical Sciences (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

Synthesis and characterization of Sophora alopecuroides L. green synthesized of Ag nanoparticles for the antioxidant, antimicrobial and DNA damage prevention activity In this study, it was aimed to investigate the amount of antioxidant, protective properties against DNA damage and antibacterial properties against various pathogens after the interaction of Ag metal (Ag NPs/Sa) of Sophora alopecuroides L. (S. alopecuroides L) plant seed, which is grown in Iğdır and used in the treatment of many diseases. The DPPH radical quenching activity of Ag NPs/Sa was performed by using Blois method, DNA damage prevention activity by gel electrophoresis and antibacterial property by disk diffusion method. With the green synthesis method, AgNPs obtained as a result of the reaction of the plant and Ag metal are UV visible spectrophotometer (UV-vis), fourier-transformed infrared spectroscopy (FT-IR), X-ray diffraction (XRD) and scanning electron microscope (SEM). DPPH radical quenching activity of Ag NPs/Sa was investigated in the concentration range of 25-250 μg/ml. The radical quenching activity at a concentration of 250 μg/ml was 85,215 ± 0,101%, while this value was 93,018% for the positive control BHA. It has been observed that the protective property of pBR322 plasmid DNA damage against OH radicals originating from H2O2 increases with concentration. It has been observed that Ag NPs/Sa has significant antimicrobial properties against some pathogens (B. subtilis ATCC 6633 E. coli ATCC 25952, B. cereus ATCC 10876, P. aeruginosa ATCC 27853, E. faecalis ATCC 29212, S. aureus ATTC 29213 and C. albicans ATTC 90028) that cause disease and even some pathogens are more effective than antibiotics. DPPH ; Nuclear chemistry ; Chemistry ; Antimicrobial ; Antibacterial activity ; Fourier transform infrared spectroscopy ; Quenching (fluorescence) ; Antioxidant ; DNA damage ; DNA ; Biochemistry ; Bacteria ; Fluorescence ; Organic chemistry ; Biology Nanoparticles: synthesis and applications ; Medicinal Plants and Neuroprotection ; Vitamin C and Antioxidants Research
Authors: Jyun‐Wei Chen | Tzu‐Chien Wu | Liang Wen | Jyun-Jia Ciou | Chian‐Hui Lai
Source: Research Square (preprint, 2022-08-12)
Field: Chemistry — Spectroscopy

Boronates as Hydrogen Peroxide–Reactive Warheads in the Design of Detection Probes, Prodrugs, and Nanomedicines Used in Tumors and Other Diseases Hydrogen peroxide ; Peroxynitrite ; Reactive oxygen species ; Prodrug ; Chemistry ; Combinatorial chemistry ; Nanotechnology ; In vivo ; Computational biology ; Biochemistry ; Cell biology ; Cancer research ; Medicine ; Biology ; Materials science ; Enzyme Molecular Sensors and Ion Detection ; Advanced Nanomaterials in Catalysis ; Sulfur Compounds in Biology
Authors: S. N. Igidov | D. V. Lipin | A. Yu. Turyshev | С. В. Чащина | D. A. Shipilovskikh | O. V. Zvereva | Ksenia A. Mitusova | P. S. Silaichev | Н. М. Игидов
Source: Chimica Techno Acta (article, 2022-12-16)
Field: Chemistry — Organic Chemistry

Synthesis, intramolecular cyclization and anti-inflammatory activity of substituted 2-(2-(Furan-2-carbonyl)hydrazono)-4-oxobutanoic Acids A method was proposed for the synthesis of substituted 2-(2-(furan-2-carbonyl)hydrazono)-4-oxobutanoic acids by the reaction of substituted 2,4-dioxobut-2-enoic acids with furan-2-carbohydrazide. It was found that substituted 2-(2-(furan-2-carbonyl)hydrazono)-4-oxobutanoic acids undergo intramolecular cyclization in the presence of propionic anhydride to form the corresponding N'-(2-oxofuran-3(2H)-ylidene)furan-2-carbohydrazides. The anti-inflammatory activity of the obtained compounds was studied. It was found that the obtained compounds have pronounced anti-inflammatory activity. Chemistry ; Furan ; Intramolecular force ; Carbohydrazide ; Medicinal chemistry ; Organic chemistry Chemical synthesis and pharmacological studies ; Synthesis and Characterization of Pyrroles ; Synthesis and Reactions of Organic Compounds
Authors: Lei Han | Yucui Zhang | Xuhui Bian | Baojian Huang
Source: ChemRxiv (preprint, 2022-09-19)
Field: Materials Science — Materials Chemistry

Aggregation-Induced Emission Artificial Enzyme (AIEzyme) with DNase-Like Activity: Imaging and Matrix Cleavage for Combating Bacterial Biofilm DNase-catalyzed hydrolysis of extracellular DNA (eDNA) have been widely employed to eradicate intractable biofilms. Although aggregation-induced emission (AIE) has become the ideal tool for killing planktonic bacteria, AIE luminogens (AIEgens) often lack DNase-mimetic activity, in order to suffer from poor anti-biofilm capacity. Here, an “AIEzyme”, a kind of AIE nanomaterial with enzyme-like activity, is designed and synthesized, where the AIEgens are used as the ligands of Zr-based coordination polymer nanoparticles. Not only do AIEzyme have enduring DNase-mimetic activity with high substrate affinity and low activation energy, but also structural rigidity-stabilized fluorescence. Due to the long-acting hydrolysis for eDNA in biofilm, AIEzyme can efficiently disorganize the established biofilms with good penetrability and realize the healing of superbugs-infected wound for at least seven days under only one dose of AIEzyme. Moreover, AIEzymes can be observed by virtue of their own AIE character, facilitating the study on self-positioning and residual amount of AIEzymes in wound. On the support of AIEzyme, we expect to explore an idea for the application development of AIEgen. Biofilm ; Chemistry ; Biophysics ; Aggregation-induced emission ; Extracellular matrix ; Enzyme ; Bacteria ; Combinatorial chemistry ; Fluorescence ; Nanotechnology ; Biochemistry ; Materials science ; Biology Luminescence and Fluorescent Materials ; Bacterial biofilms and quorum sensing ; Antimicrobial Peptides and Activities
Authors: Roberta Cristina Novaes dos Reis | Gustavo Alves de Castro | Gustavo Henrique Souza Oliveira | Lara Cristina Pereira Malaquias | Alessandro Del’Duca | Cassiano Ribeiro da Fonseca | Adilson David da Silva
Source: HU Revista (article, 2022-08-11)
Field: Chemistry — Organic Chemistry

Potenciais aplicações medicinais de compostos 1,2,3-triazólicos: uma revisão Introdução: Os 1,2,3-triazóis são compostos de origem sintética e são relevantes para a química medicinal, além de poderem atuar como uma conexão entre duas ou mais substâncias de interesse, em uma estratégia de hibridação molecular. Objetivo: Abordar algumas aplicações farmacológicas dos derivados 1,2,3-triazólicos. Material e Métodos: Uma busca na base de dados Scopus utilizando o termo “1,2,3 triazole” (janeiro de 2021), foi realizada, além de uma pesquisa nos bancos de dados eletrônicos público. Resultados: Foram encontrados 5.760 resultados para os últimos dez anos sobre 1,2,3-triazóis, bem como várias publicações referentes a derivados 1,2,3-triazólicos de interesse farmacológico. Conclusão: Os compostos 1,2,3-triazólicos têm adquirido cada vez mais atenção e visibilidade no que se refere as suas potenciais atividades farmacológicas, tais como antiviral, antitumoral, antifúngica, antiparasitária e antimicrobiana. Chemistry ; Antifungal ; Stereochemistry ; Biology ; Microbiology Click Chemistry and Applications ; Synthesis and biological activity ; Chemistry and Chemical Engineering
Authors: Daniel Braatz | Mariam Cherri | Michael Tully | Mathias Dimde | Guoxin Ma | Ehsan Mohammadifar | Felix Reisbeck | Vahid Ahmadi | Michael Schirner | Rainer Haag
Source: Angewandte Chemie (article, 2022-05-16)
Field: Chemistry — Spectroscopy

Chemische Ansätze für synthetische Wirkstofftransportsysteme für systemische Anwendungen Abstract Schlechte Wasserlöslichkeit und geringe Bioverfügbarkeit von pharmazeutischen Wirkstoffen (APIs) sind die Hauptursache für Verzögerungen in der pharmazeutischen Industrie und stellen eine große Hürde für die Entwicklung neuer Arzneimittel dar. Der Transport von Arzneimitteln ist nach wie vor die größte Herausforderung für die Anwendung niedermolekularer Medikamente und Biopharmazeutika. Die drei Herausforderungen für synthetische Transportsysteme sind: (i) Kontrolle über die Wirkstoffverteilung und Clearance im Blut, (ii) Solubilisierung schlecht wasserlöslicher Wirkstoffe und (iii) selektive Akkumulation in bestimmten Geweben. Obwohl viele Polymer‐basierte Systeme die ersten beiden Anforderungen erfüllen und in die klinische Praxis umgesetzt wurden, hat bisher noch kein zielgerichtetes, synthetisches Abgabesystem den Markt erreicht. Dieser Aufsatz soll einen Überblick über die Herausforderungen und Anforderungen zur Entwicklung und Umsetzung neuer Polymer‐basierter Darreichungssysteme geben. Hauptaugenmerk liegt hierbei auf den chemischen Ansätzen für die Darreichung von Wirkstoffen für systemische Anwendungen. Chemistry ; Philosophy Analytical Chemistry and Chromatography ; Innovative Microfluidic and Catalytic Techniques Innovation ; Chemical Synthesis and Analysis
Authors: Maritess D Cation | Maria Cristina Ramos
Source: Asian Pacific Journal of Cancer Biology (article, 2022-09-01)
Field: Chemistry — Spectroscopy

Accelerating Breast Cancer Biomarker Discovery by Mass Spectrometry Proteomics and Current Bioinformatics Tools Across the globe, we can continue to observe a rise in the prevalence of breast cancer. The World Health Organization registered 600,000 cases of death due to breast cancer in 2021 and estimated that there would be 1 in every 8 women diagnosed with breast cancer in the next 10 years. Studies have discovered the role of proteins in the pathways that affect breast cancer but have not found a potential biomarker effective for all types, especially for triple-negative breast cancer. It remains a challenge to detect and treat breast cancer, especially if found in the later uncurable stage. With this, proteomics becomes a practical approach to screening new protein biomarkers for breast cancer diagnosis, therapy, and disease control. Proteomics covers the study of the entire protein, and its modification has been leading the race in breast cancer biomarker discovery made possible through the advancement of mass spectrometry and various bioinformatics tools. The combination has brought novel information being the fastest yet simplest approach for deep, comprehensive, and high throughput approach. This review article will give an overview of these trending online tools for proteomics research while citing examples of their utility with known clinical breast cancer biomarkers. Breast cancer ; Biomarker discovery ; Proteomics ; Biomarker ; Cancer ; Medicine ; Triple-negative breast cancer ; Disease ; Bioinformatics ; Computational biology ; Oncology ; Internal medicine ; Biology Advanced Proteomics Techniques and Applications ; Mass Spectrometry Techniques and Applications ; Metabolomics and Mass Spectrometry Studies