jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Maryam Firouzi | Zahra Haghighijoo | Masoomeh Eskandari | Maryam Mohabbati | Ramin Miri | Mohammad Hasan Jamei | Alireza Poustforoosh | Somayeh Nazari | Omidreza Firuzi | Mehdi Khoshneviszadeh | Najmeh Edraki
Source: BMC Chemistry (article, 2024-01-06)
Field: Chemistry — Organic Chemistry

Synthesis and cytotoxic activity evaluation of novel imidazopyridine carbohydrazide derivatives Two series of novel imidazo[1,2-a]pyridine-2-carbohydrazide derivatives have been designed, synthesized, and evaluated for cytotoxic activity. Target compounds were designed in two series: aryl hydrazone derivatives that were devoid of triazole moiety (7a-e) and aryl triazole bearing group (11a-e). In vitro cytotoxicity screening was carried out using MTT assay against three human cancer cells including breast cancer (MCF-7), colon cancer (HT-29), and leukemia (K562) cell lines as well as a non-cancer cell line (Vero). Compound 7d bearing 4-bromophenyl pendant from aryl hydrazone series exhibited the highest cytotoxic potential with IC<sub>50</sub> values of 22.6 µM and 13.4 µM against MCF-7 and HT-29 cells, respectively, while it was not toxic towards non-cancer cells up to the concentration of 100 µM. Cell cycle analysis revealed that 7d increased the number of MCF-7 cells in the G0/G1 phase and also induced apoptosis in these cells as revealed by Hoechst 33,258 staining. The molecular mechanism contributing to the anti-proliferative effect of the most potent compound was investigated in silico using Super Pred software and introduced PDGFRA as a plausible target for 7d. Molecular docking and molecular dynamic studies demonstrated Lys627 and Asp836 as key residues interacting with the active compound. Overall, 7d could serve as a suitable candidate for further modifications as a lead anticancer structure. Chemistry ; Cytotoxicity ; Carbohydrazide ; Cytotoxic T cell ; MTT assay ; Imidazopyridine ; Stereochemistry ; Docking (animal) ; Apoptosis ; Cancer cell ; In vitro ; Biochemistry ; Cancer ; Biology ; Medicinal chemistry ; Medicine Synthesis and biological activity ; Click Chemistry and Applications ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Zongxiu Bai | Dongdong Du | Rongguang Zhu | Fukang Xing | Chenyi Yang | Jiufu Yan | Yixin Zhang | Lichao Kang
Source: Frontiers in Nutrition (article, 2024-02-09)
Field: Chemistry — Analytical Chemistry

Establishment and comparison of in situ detection models for foodborne pathogen contamination on mutton based on SWIR-HSI The results proved that SWIR-HSI combined with machine learning and deep learning could accurately detect the foodborne pathogen contamination on mutton, and the performance of deep learning models were better than that of machine learning. This study can promote the application of HSI technology in the detection of foodborne pathogens on meat. Hyperspectral imaging ; Support vector machine ; Convolutional neural network ; Artificial intelligence ; Pattern recognition (psychology) ; Hyperparameter ; Partial least squares regression ; Preprocessor ; Test set ; Contamination ; Computer science ; Set (abstract data type) ; Biological system ; Mathematics ; Machine learning ; Biology ; Ecology Spectroscopy and Chemometric Analyses ; Advanced Chemical Sensor Technologies ; Remote Sensing and Land Use
Authors: Igor D. Zlotnikov | Alexander A. Ezhov | Natalia V. Dobryakova | Еlena V. Kudryashova
Source: Gels (article, 2024-02-20)
Field: Materials Science — Polymers and Plastics

Disulfide Cross-Linked Polymeric Redox-Responsive Nanocarrier Based on Heparin, Chitosan and Lipoic Acid Improved Drug Accumulation, Increased Cytotoxicity and Selectivity to Leukemia Cells by Tumor Targeting via “Aikido” Principle We have developed a micellar formulation of anticancer drugs based on chitosan and heparin grafted with lipoic and oleic acids that can release the cytotoxic cargo (doxorubicin) in response to external stimuli, such as increased glutathione concentration-a hallmark of cancer. Natural polysaccharides (heparin and chitosan) provide the pH sensitivity of the nanocarrier: the release of doxorubicin (Dox) is enhanced in a slightly acidic environment (tumor microenvironment). Fatty acid residues are necessary for the formation of nanoparticles (micelles) and solubilization of cytostatics in a hydrophobic core. Lipoic acid residues provide the formation of a labile S-S cross-linking between polymer chains (the first variant) or covalently attached doxorubicin molecules through glutathione-sensitive S-S bridges (the second variant)-both determine Redox sensitivity of the anticancer drugs carriers stable in blood circulation and disintegrate after intracellular uptake in the tumor cells. The release of doxorubicin from micelles occurs slowly (20%/6 h) in an environment with a pH of 7.4 and the absence of glutathione, while in a slightly acidic environment and in the presence of 10 mM glutathione, the rate increases up to 6 times, with an increase in the effective concentration up to 5 times after 7 h. The permeability of doxorubicin in micellar formulations (covalent S-S cross-linked and not) into Raji, K562, and A875 cancer cells was studied using FTIR, fluorescence spectroscopy and confocal laser scanning microscopy (CLSM). We have shown dramatically improved accumulation, decreased efflux, and increased cytotoxicity compared to doxorubicin control with three tumor cell lines: Raji, K562, and A875. At the same time, cytotoxicity and permeability for non-tumor cells (HEK293T) are significantly lower, increasing the selectivity index against tumor cells by several times. Chemistry ; Glutathione ; Doxorubicin ; Nanocarriers ; Cytotoxicity ; Biochemistry ; Biophysics ; Drug delivery ; Cancer cell ; Lipoic acid ; Liposome ; Chitosan ; Antioxidant ; Organic chemistry ; Biology ; In vitro Dendrimers and Hyperbranched Polymers ; Nanoplatforms for cancer theranostics ; Lanthanide and Transition Metal Complexes
Authors: Noura El‐Ahmady El‐Naggar | Nada S. Shweqa | Hala M. Abdelmigid | Amal Alyamani | Naglaa Elshafey | Hoda M. Soliman | Yasmin M. Heikal
Source: Biomolecules (article, 2024-09-18)
Field: Materials Science — Materials Chemistry

Myco-Biosynthesis of Silver Nanoparticles, Optimization, Characterization, and In Silico Anticancer Activities by Molecular Docking Approach against Hepatic and Breast Cancer This study explored the green synthesis of silver nanoparticles (AgNPs) using the extracellular filtrate of <i>Fusarium oxysporum</i> as a reducing agent and evaluated their antitumor potential through in vitro and in silico approaches. The biosynthesis of AgNPs was monitored by visual observation of the color change and confirmed by UV-Vis spectroscopy, revealing a characteristic peak at 418 nm. Scanning electron microscopy (SEM) and transmission electron microscopy (TEM) analyses showed spherical nanoparticles ranging from 6.53 to 21.84 nm in size, with stable colloidal behavior and a negative zeta potential of -15.5 mV. Selected area electron diffraction (SAED) confirmed the crystalline nature of the AgNPs, whereas energy-dispersive X-ray (EDX) indicated the presence of elemental silver at 34.35%. A face-centered central composite design (FCCD) was employed to optimize the biosynthesis process, yielding a maximum AgNPs yield of 96.77 µg/mL under the optimized conditions. The antitumor efficacy of AgNPs against MCF-7 and HepG2 cancer cell lines was assessed, with IC<sub>50</sub> values of 35.4 µg/mL and 7.6 µg/mL, respectively. Molecular docking revealed interactions between Ag metal and key amino acids of BCL-2 (B-cell lymphoma-2) and FGF19 (fibroblast growth factor 19), consistent with in vitro data. These findings highlight the potential of biologically derived AgNPs as promising therapeutic agents for cancer treatment and demonstrate the utility of these methods for understanding the reaction mechanisms and optimizing nanomaterial synthesis. Silver nanoparticle ; Selected area diffraction ; Zeta potential ; Nuclear chemistry ; Chemistry ; Transmission electron microscopy ; Docking (animal) ; Nanoparticle ; Nanotechnology ; Materials science Nanoparticles: synthesis and applications ; Graphene and Nanomaterials Applications ; Bone Tissue Engineering Materials
Authors: M Reynolds | Lindsay M. Stoy | Jindi Sun | Prince Emmanuel Opoku Amponsah | Lin Li | M. Soto | Shang Song
Source: Gels (article, 2024-02-01)
Field: Materials Science — Polymers and Plastics

Fabrication of Sodium Trimetaphosphate-Based PEDOT:PSS Conductive Hydrogels Conductive hydrogels are highly attractive for biomedical applications due to their ability to mimic the electrophysiological environment of biological tissues. Although conducting polymer polythiophene-poly-(3,4-ethylenedioxythiophene) (PEDOT) and polystyrene sulfonate (PSS) alone exhibit high conductivity, the addition of other chemical compositions could further improve the electrical and mechanical properties of PEDOT:PSS, providing a more promising interface with biological tissues. Here we study the effects of incorporating crosslinking additives, such as glycerol and sodium trimetaphosphate (STMP), in developing interpenetrating PEDOT:PSS-based conductive hydrogels. The addition of glycerol at a low concentration maintained the PEDOT:PSS conductivity with enhanced wettability but decreased the mechanical stiffness. Increasing the concentration of STMP allowed sufficient physical crosslinking with PEDOT:PSS, resulting in improved hydrogel conductivity, wettability, and rheological properties without glycerol. The STMP-based PEDOT:PSS conductive hydrogels also exhibited shear-thinning behaviors, which are potentially favorable for extrusion-based 3D bioprinting applications. We demonstrate an interpenetrating conducting polymer hydrogel with tunable electrical and mechanical properties for cellular interactions and future tissue engineering applications. PEDOT:PSS ; Self-healing hydrogels ; Materials science ; Conductive polymer ; Chemical engineering ; Polystyrene sulfonate ; Polymer ; Wetting ; Conductivity ; Polymer chemistry ; Nanotechnology ; Composite material ; Chemistry Conducting polymers and applications ; Advanced Sensor and Energy Harvesting Materials ; Neuroscience and Neural Engineering
Authors: Jinyu Zhang | Yang-Sheng Zhang | F. Mompiou | Wen-Zheng Zhang
Source: Acta Materialia (article, 2024-09-23)
Field: Materials Science — Materials Chemistry

Structures and migrations of interfaces between β precipitates and α′ matrix in a Ti-2.6 wt% Mo alloy Materials science ; Alloy ; Metallurgy ; Titanium alloy ; Precipitation ; Matrix (chemical analysis) ; Crystallography ; Composite material Titanium Alloys Microstructure and Properties ; Intermetallics and Advanced Alloy Properties ; Metal and Thin Film Mechanics
Authors: Li Cao | Bingchen Yu | Paul C. Klauser | Pan Zhang | Shanshan Li | Lei Wang
Source: Angewandte Chemie International Edition (article, 2024-08-08)
Field: Chemistry — Organic Chemistry

Arginine Accelerates Sulfur Fluoride Exchange and Phosphorus Fluoride Exchange Reactions between Proteins Sulfur fluoride exchange (SuFEx) and phosphorus fluoride exchange (PFEx) click chemistries are advancing research across multiple disciplines. By genetically incorporating latent bioreactive unnatural amino acids (Uaas), these chemistries have been integrated into proteins, enabling precise covalent linkages with biological macromolecules and paving the way for new applications. However, their suboptimal reaction rates in proteins limit effectiveness, and traditional catalytic methods for small molecules are often incompatible with biological systems or in vivo applications. We demonstrated that introducing an arginine adjacent to the latent bioreactive Uaa significantly boosts SuFEx and PFEx reaction rates between proteins. This method is effective across various Uaas, target residues, and protein environments. Notably, it also enables efficient SuFEx reactions in acidic conditions, common in certain cellular compartments and tumor microenvironments, which typically hinder SuFEx reactions. Furthermore, we developed the first covalent cell engager that substantially enhances natural killer cell activation through improved covalent interaction facilitated by arginine. These findings provide mechanistic insights and offer a biocompatible strategy to harness these robust chemistries for advancing biological research and developing new biotherapeutics. Chemistry ; Covalent bond ; Fluoride ; Macromolecule ; Amino acid ; Sulfur ; Posttranslational modification ; Combinatorial chemistry ; Biochemistry ; Enzyme ; Organic chemistry ; Inorganic chemistry Click Chemistry and Applications ; Protein Degradation and Inhibitors ; Virus-based gene therapy research
Authors: Yusuke Yamazaki | Takahiro Murashima | V.G. Kouznetsova | Mayu Muramatsu
Source: Physica Scripta (article, 2024-01-08)
Field: Materials Science — Materials Chemistry

A multiscale FEM-MD coupling method for investigation into atomistic-scale deformation mechanisms of nanocrystalline metals under continuum-scale deformation Abstract This study aims to develop a multiscale bridging method for investigating nanocrystalline metals based on macro-scale deformation. For this purpose, we propose a hierarchical multiscale computational method that can focus on some of the elements in a finite element model for scale bridging to atomistic-scale models. This method assumes that atomistic-scale nanocrystalline models are related to the integration points in a finite element and deform based on the macro-scale deformation. Nanocrystalline aluminum was chosen for the validation of the multiscale method. The finite element method (FEM) and the molecular dynamics (MD) method were used for continuum-scale and atomistic-scale simulations, respectively. We utilized the notion of the CauchyBorn rule (CBR) for communicating deformation information from the continuum scale to the atomistic scale. We studied three different cases with two nanocrystalline models and two loading cases to compare differences resulting from crystal structures and loading. Based on the crystal structure change during relaxation, nonequilibrium grain boundaries (NEGBs) were shown to play a role as deformation mechanisms in the plastic regime and induce the onset and migration of crystal defects, including deformation twins, as reported in the experiment. Furthermore, the crystal orientation dependence of the onset of crystal defects was confirmed by the comparison of the results from the two different nanocrystalline models. The qualitative agreement of the results with experimental observations is also confirmed. The proposed ‘FEM-MD’ method can bridge a large-scale gap, for example, from a nano-scale to a continuum-scale such that an MD model can be coupled to a millimeter or centimeter scale compared to other embedding methods. The present method is ideal for investigating the dislocation behavior of nanocrystalline materials, which contain multi-grained nanostructure at finite temperature, undergoing various loading scenarios at the macro-scale. Nanocrystalline material ; Materials science ; Multiscale modeling ; Finite element method ; Deformation (meteorology) ; Molecular dynamics ; Statistical physics ; Macroscopic scale ; Representative elementary volume ; Bridging (networking) ; Mechanics ; Composite material ; Thermodynamics ; Nanotechnology ; Computer science ; Physics ; Computational chemistry ; Microstructure Microstructure and mechanical properties ; Aluminum Alloys Composites Properties ; Nonlocal and gradient elasticity in micro/nano structures
Authors: Guoqing Feng | Ying Gu | Cheng Wang | Yanan Zhou | Shuo Huang | Bin Luo
Source: Plants (review, 2024-06-21)
Field: Chemistry — Analytical Chemistry

Wheat Fusarium Head Blight Automatic Non-Destructive Detection Based on Multi-Scale Imaging: A Technical Perspective Fusarium head blight (FHB) is a major threat to global wheat production. Recent reviews of wheat FHB focused on pathology or comprehensive prevention and lacked a summary of advanced detection techniques. Unlike traditional detection and management methods, wheat FHB detection based on various imaging technologies has the obvious advantages of a high degree of automation and efficiency. With the rapid development of computer vision and deep learning technology, the number of related research has grown explosively in recent years. This review begins with an overview of wheat FHB epidemic mechanisms and changes in the characteristics of infected wheat. On this basis, the imaging scales are divided into microscopic, medium, submacroscopic, and macroscopic scales. Then, we outline the recent relevant articles, algorithms, and methodologies about wheat FHB from disease detection to qualitative analysis and summarize the potential difficulties in the practicalization of the corresponding technology. This paper could provide researchers with more targeted technical support and breakthrough directions. Additionally, this paper provides an overview of the ideal application mode of the FHB detection technologies based on multi-scale imaging and then examines the development trend of the all-scale detection system, which paved the way for the fusion of non-destructive detection technologies of wheat FHB based on multi-scale imaging. Computer science ; Scale (ratio) ; Automation ; Perspective (graphical) ; Imaging technology ; Emerging technologies ; Data science ; Biotechnology ; Artificial intelligence ; Remote sensing ; Engineering ; Biology ; Geography Spectroscopy and Chemometric Analyses ; Smart Agriculture and AI ; Biosensors and Analytical Detection
Authors: Yixi Wang | Jingying Huang | Xinyue Lin | Weike Su | Peixi Zhu | Ni Yang | Erwin Adams
Source: Journal of Chromatography A (review, 2024-06-24)
Field: Chemistry — Spectroscopy

Recent progress in the extraction of terpenoids from essential oils and separation of the enantiomers by GC–MS Enantiomer ; Terpenoid ; Chromatography ; Supercritical fluid extraction ; Extraction (chemistry) ; Chemistry ; Gas chromatography ; Resolution (logic) ; Organic chemistry ; Stereochemistry ; Computer science ; Artificial intelligence Analytical Chemistry and Chromatography ; Metabolomics and Mass Spectrometry Studies ; Advanced Chemical Sensor Technologies
Authors: Carlos Nuñez Lobato | Vincenzo Esposito | Nini Pryds | Dennis Valbjørn Christensen
Source: Materials Today Energy (article, 2024-04-04)
Field: Materials Science — Materials Chemistry

How efficient are thermoelectric materials? – An assessment of state-of-the-art individual and segmented thermoelectric materials To efficiently convert heat into electricity using thermoelectric energy harvesting, it is essential to employ new material strategies. One effective approach is segmentation, where compatible materials optimized for different operating temperatures are combined to improve thermoelectric efficiency. Despite reports of severe efficiency reductions when segmenting incompatible materials, an updated assessment of the compatibility across state-of-the-art thermoelectric materials is missing. Here, we employ a numerical model to assess how efficiently non-segmented and segmented high-performing thermoelectric materials can convert heat into electricity. For the non-segmented materials, efficiency reaches up 17.9% at ΔT = 615 K without heat losses and contact resistances. Losses due to self-incompatibility were generally found to be small for most materials (<0.6 percentage points) with few exceptions. In contrast, segmented thermoelectric legs were very sensitive to compatibility effects. Segmentation is found to only boost the efficiency significantly for ΔT > 300 K. Here, we find efficiencies of up to 24% for p-type AgSb0.94Cd0.06Te2/Pb0.98Te0.02-8%SrTe and 19% for n-type Bi1.8SSb0.2Te2.7Se0.3/Pb0.93Sb0.05S0.5Se0.5. We further map out the maximum tolerable contact resistances before segmentation becomes detrimental. By providing an overview of the achievable energy conversion efficiencies, this study highlights the present state of thermoelectric energy conversion and critically assesses the prospects of segmentation. Thermoelectric effect ; Materials science ; Thermoelectric materials ; Thermoelectric generator ; Electricity ; Energy conversion efficiency ; Segmentation ; Efficient energy use ; Engineering physics ; Electricity generation ; Energy transformation ; Process engineering ; Optoelectronics ; Mechanical engineering ; Composite material ; Computer science ; Thermal conductivity ; Electrical engineering ; Artificial intelligence ; Thermodynamics ; Power (physics) ; Engineering Advanced Thermoelectric Materials and Devices ; Thermal Radiation and Cooling Technologies ; Thermal properties of materials
Authors: Uğur Kaval | Hülya Hoşgören
Source: Molecules (article, 2024-02-20)
Field: Materials Science — Materials Chemistry

Biosynthesis, Characterization, and Biomedical Applications of Gold Nanoparticles with Cucurbita moschata Duchesne Ex Poiret Peel Aqueous Extracts In this study, AuNPs were biosynthesized from <i>Cucurbita moschata</i> fruit peel extracts. Biosynthesized AuNPs exhibited maximum absorbance at a 555 nm wavelength, and XRD analysis indicated that the CM-AuNPs had a particle size of less than 100 nm and a cubic crystal structure. TEM scans revealed that the gold particles exhibited a spherical morphology, with an average size of 18.10 nm. FTIR analysis revealed strong peaks indicating the presence of functional groups involved in the reduction reactions. The surface charge of the biosynthesized AuNPs was determined to be -19.7 mV. The antibacterial and antifungal activities of AuNPs against pathogen strains were assessed by the minimum inhibitory concentration (MIC) method. The cytotoxic effects of CM-AuNPs on cancer cell lines (Sk-Ov-3, CaCo<sub>2</sub>, and A549) and healthy cell lines (HUVEC) were investigated using the MTT method. The findings indicated that AuNPs biosynthesized by the green synthesis method using <i>C. moschata</i> peel aqueous extract had high inhibition on the growth of pathogenic microorganisms and effective cytotoxic activity against cancerous cell lines at low doses. As a result, it can be concluded that CM-AuNPs will be eminently effective in the production of antibacterial and/or anticancer drugs in the pharmaceutical, food, and cosmetic industries. Colloidal gold ; Cucurbita moschata ; Nuclear chemistry ; Antibacterial activity ; MTT assay ; Chemistry ; Minimum inhibitory concentration ; Fourier transform infrared spectroscopy ; Aqueous solution ; Materials science ; Nanoparticle ; Bacteria ; Antimicrobial ; Biochemistry ; Nanotechnology ; Organic chemistry ; Biology ; In vitro ; Chemical engineering Nanoparticles: synthesis and applications ; Medicinal Plants and Neuroprotection ; Moringa oleifera research and applications