jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Shirin Shabani | Mohammad Dinari
Source: Scientific Reports (article, 2022-03-14)
Field: Materials Science — Materials Chemistry

Itaconic acid-modified layered double hydroxide/gellan gum nanocomposites for Congo red adsorption Polymer matrix nanocomposites with nanosized fillers are becoming an inseparable part of various industries owing to their unique properties. Among the nanosized fillers, layered double hydroxides are a good candidate due to their fantastic properties such as the ability to ion exchange and adsorption capacity. In the present work, a simple and green synthesis procedure was applied for the preparation of novel modified Cu-Ca-Al-based layered double hydroxide/polymer matrix nanocomposites. Notably, the synthesis was performed in a water medium as solvent. The layered double hydroxide was synthesized and itaconic acid was used for the surface functionalization of the prepared material. The modified material was then incorporated into the natural polymer of gellan gum to produce polymer matrix nanocomposites with different filler contents. The prepared materials were characterized using infrared spectroscopy, X-ray diffraction analysis, scanning and transmission electron microscopy, X-ray diffraction analysis, thermogravimetric analysis, and N<sub>2</sub> adsorption/desorption technique. After characterization, the prepared materials were used for the adsorption of Congo red. After investigation of the important experimental parameters, the isotherm and kinetic studies were also performed. Among the studied kinetic models, the pseudo-second-order model and intra-particle diffusion model were obtained the best in the case of Congo red adsorption. The Freundlich isotherm model showed the best results. Finally, maximum adsorption capacities of 80.9, 90.1, and 99.9 mg g<sup>-1</sup> were obtained for nanocomposites containing 1%, 3%, and 5 wt% of filler, respectively. Thermogravimetric analysis ; Materials science ; Adsorption ; Nanocomposite ; Chemical engineering ; Layered double hydroxides ; Hydroxide ; Freundlich equation ; Polymer ; Surface modification ; Itaconic acid ; Congo red ; Desorption ; Composite material ; Organic chemistry ; Chemistry ; Copolymer Layered Double Hydroxides Synthesis and Applications ; Nanomaterials for catalytic reactions ; Adsorption and biosorption for pollutant removal
Authors: Katalin Litauszki | Dániel Gere | Tibor Czigány | Ákos Kmetty
Source: Sustainable materials and technologies (article, 2022-11-25)
Field: Materials Science — Biomaterials

Environmentally friendly packaging foams: Investigation of the compostability of poly(lactic acid)-based syntactic foams We investigated how the compostability of polymeric foam samples is influenced by the d-lactide content of poly(lactic acid) and the presence and dosage of an expandable microspheres-type foaming agent. Our results show that the poly(lactic acid)-based foam sheet with higher d-lactide content decomposed faster (49 days) than the foam sheet with lower d-lactide content (63 days), when 8 wt% foaming agent was applied. As the degradation time is shorter for amorphous PLA due to the water diffusion through amorphous PLA. Furthermore, we found that in a poly(lactic acid)-based syntactic foam structures, thermally expandable microspheres decreased the rate of degradation, because not only matrix hydration should take place, but other mechanism like the hydration of the expandable microsphere and the polymer matrix interface as well. However, even the medium-density foams degraded before day 70. Lactic acid ; Lactide ; Materials science ; Degradation (telecommunications) ; Amorphous solid ; Chemical engineering ; Microsphere ; Polymer ; Biodegradable polymer ; Composite material ; Diffusion ; Polyester ; Copolymer ; Chemistry ; Organic chemistry biodegradable polymer synthesis and properties ; Polymer Foaming and Composites ; Nanocomposite Films for Food Packaging
Authors: Ebtesam E. Ateia | Kareem Elsayed | Rania Ramadan
Source: Journal of Inorganic and Organometallic Polymers and Materials (article, 2022-04-28)
Field: Materials Science — Materials Chemistry

Tuning the Properties of Ba-M Hexaferrite BaFe11.5Co0.5O19: A Road Towards Diverse Applications Abstract The development of hexaferrite nanoparticles is scrutinized as potential sorbents for the removal of chromium (Cr) ions from aqueous chromium-containing solutions in a batch adsorption experiment. The transition metal Co doped BaFe 12 O 19 hexaferrite compounds (BHF) have been synthesized successfully via citrate auto combustion technique. The structure, surface morphology and magnetic properties of the samples were studied. X-ray diffraction pattern ratifies the existence of hexagonal phase as a main phase for the prepared samples. The average crystallite sizes are found in the range of 47–49 nm. The high-resolution transmission electron microscopy (HRTEM), as well as the Fourier, transform infrared spectrophotometry results confirm an M-type hexagonal structure existing. The χ-T indicates the temperature-dependent ferromagnetic behavior of BHF nanoparticles. The derivative shows a single transition temperature Tc at 698 °C, and 710 °C for BHF and BCHF respectively. The prepared samples are utilized as an adsorbent for the removal of Cr (VI) from the aqueous solution. The maximum adsorption capacity (qm) of Cr (VI) on the nano hexaferrite is higher than that of various other adsorbents testified in the literature. The pseudo-second-order kinetic model gives a better fit to the experimental data. High-resolution transmission electron microscopy ; Materials science ; Crystallite ; Adsorption ; Chromium ; Aqueous solution ; Nanoparticle ; Phase (matter) ; Analytical Chemistry (journal) ; Transmission electron microscopy ; Fourier transform infrared spectroscopy ; Chemical engineering ; Nuclear chemistry ; Nanotechnology ; Physical chemistry ; Chemistry ; Chromatography ; Metallurgy ; Organic chemistry Magnetic Properties and Synthesis of Ferrites ; Iron oxide chemistry and applications ; Nanomaterials for catalytic reactions
Authors: Rohit Pratyush Behera | Matthew Jun-Hui Reavley | Zehui Du | Chee Lip Gan | Hortense Le Ferrand
Source: Journal of the European Ceramic Society (article, 2022-08-09)
Field: Materials Science — Ceramics and Composites

Ultrafast high-temperature sintering of dense and textured alumina Materials science ; Sintering ; Ultrashort pulse ; Composite material ; Metallurgy ; Mineralogy ; Optics Advanced ceramic materials synthesis ; Intermetallics and Advanced Alloy Properties ; Advanced materials and composites
Authors: Mohamed R. Elmorsy | Samar E. Mahmoud | Ahmed A. Fadda | Ehab Abdel‐Latif | Miral A. Abdelmoaz
Source: BMC Chemistry (article, 2022-11-07)
Field: Chemistry — Organic Chemistry

Synthesis, biological evaluation and molecular docking of new triphenylamine-linked pyridine, thiazole and pyrazole analogues as anticancer agents A new series of pyridine, thiazole, and pyrazole analogues were synthesized. The pyridone analogues 4a-e were synthesized by treating N-aryl-2-cyano-3-(4-(diphenylamino)phenyl)acrylamides 3a-e with malononitrile. Many 4-arylidene-thiazolidin-5-one analogues 6a-d were obtained by Knoevenagel reactions of 4-(diphenylamino)benzaldehyde (1) with their corresponding thiazolidin-5-one derivatives 5a-d. The structural elucidation of the products was proven by the collections of spectroscopic methods such as IR, <sup>1</sup>H NMR, <sup>13</sup>C NMR, and MS data. Their anti-cancer activity was examined against two cell lines, MDA-MB-231 (mammary carcinomas) and A-549 (lung cancer). Compared with cisplatin as a reference standard drug, 6-amino-4-(4-(diphenylamino)phenyl)-2-oxo-1-(p-tolyl)-1,2-dihydropyridine-3,5-dicarbonitrile (4b) and 6-amino-4-(4-(diphenylamino)phenyl)-1-(4-nitrophenyl)-2-oxo-1,2-dihydropyridine-3,5-dicarbonitrile (4e) exhibited better efficiency against the A-549 cell line, with IC<sub>50</sub> = 0.00803 and 0.0095 μM, respectively. Also, these compounds 4b and 4e showed the most potency among the examined compounds against MDA-MB-231 with IC<sub>50</sub> = 0.0103 and 0.0147 μM, respectively. The newly synthesized compounds were docked inside the active sites of the selected proteins and were found to demonstrate proper binding. 2-Cyano-2-(4,4-(diphenylamino)benzylidene)-5-oxo-3-phenylthiazolidin-2-ylidene)-N-(p-tolyl)acetamide (6c) offered the highest binding affinity (- 8.1868 kcal/mol) when docked into (PDB ID:2ITO), in addition to 2-cyano-N-(4-(diethylamino)phenyl)-2-(4-(4-(diphenylamino)benzylidene)-5-oxo-3-phenylthiazolidin-2-ylidene)acetamide (6a) gave the highest energy score (- 9.3507 kcal/mol) with (PDB ID:2A4L). Thiazole ; Chemistry ; Malononitrile ; Knoevenagel condensation ; Pyrazole ; Pyridine ; Stereochemistry ; Triphenylamine ; Benzothiazole ; Docking (animal) ; Medicinal chemistry ; Organic chemistry Synthesis and biological activity ; Cancer Mechanisms and Therapy ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Soheil Mehrdadi
Source: Advanced Pharmaceutical Bulletin (review, 2022-11-03)
Field: Materials Science — Biomaterials

Drug Delivery of Solid Lipid Nanoparticles (SLNs) and Nanostructured Lipid Carriers (NLCs) to Target Brain Tumors Brain, predisposed to local and metastasized tumors, has always been the focus of oncological studies. Glioblastoma multiforme (GBM), the most common invasive primary tumor of the brain, is responsible for 4% of all cancer-related deaths worldwide. Despite novel technologies, the average survival rate is 2 years. Physiological barriers such as blood-brain barrier (BBB) prevent drug molecules penetration into brain. Most of the pharmaceuticals present in the market cannot infiltrate BBB to have their maximum efficacy and this in turn imposes a major challenge. This mini review discusses GBM and physiological and biological barriers for anticancer drug delivery, challenges for drug delivery across BBB, drug delivery strategies focusing on SLNs and NLCs and their medical applications in on-going clinical trials. Numerous nanomedicines with various characteristics have been introduced in the last decades to overcome the delivery challenge. Solid lipid nanoparticles (SLNs) and nanostructured lipid carriers (NLCs) were introduced as oral drug delivery nanomedicines which can be encapsulated by both hydrophilic and lipophilic pharmaceutical compounds. Their biocompatibility, biodegradability, lower toxicity and side effects, enhanced bioavailability, solubility and permeability, prolonged half-life and stability and finally tissue-targeted drug delivery makes them unique among all. Solid lipid nanoparticle ; Drug delivery ; Pharmacology ; Drug ; Bioavailability ; Glioblastoma ; Medicine ; Brain cancer ; Blood–brain barrier ; Drug carrier ; Biocompatibility ; Targeted drug delivery ; Nanotechnology ; Cancer ; Cancer research ; Chemistry ; Materials science ; Internal medicine ; Central nervous system Nanoparticle-Based Drug Delivery ; Lipid Membrane Structure and Behavior ; RNA Interference and Gene Delivery
Authors: Dhruv Menon | Dhiraj Bhatia
Source: Journal of Materials Chemistry B (review, 2022-01-01)
Field: Chemistry — Inorganic Chemistry

Biofunctionalized metal–organic frameworks and host–guest interactions for advanced biomedical applications Owing to highly favourable properties such as enormous internal surface areas, high porosity and large flexibility, when it comes to the choice of precursors and high control over their structures and porosity, metal-organic frameworks (MOFs) have emerged as promising materials for applications such as gas storage and separation, catalysis, wastewater filtration, <i>etc.</i> The applications of MOFs, despite being so lucrative materials, are very limitedly explored in biomedical applications owing to several concerns such as their biocompatibility, rate of degradation and rate of accumulation in tissues and biological systems. Newer methods are being developed to make MOFs more biologically palatable by their surface functionalization using biomolecules such as nucleic acids, amino acids and lipids. Here we present the progress in biofunctionalization methods of MOFs for improving their physical and chemical properties for biomedical applications, with special focus on their formation <i>via</i> covalent and non-covalent routes. Following this, we discuss in detail the applications of these biofunctionalized MOFs in areas of drug delivery, bio-sensing and bio-imaging. We conclude by presenting a brief outlook of the major challenges that lie ahead for mainstream usage of these materials for advanced biomedical applications. Metal-organic framework ; Nanotechnology ; Materials science ; Host (biology) ; Chemistry ; Adsorption ; Organic chemistry ; Biology ; Ecology Metal-Organic Frameworks: Synthesis and Applications ; Nanoplatforms for cancer theranostics ; Supramolecular Self-Assembly in Materials
Authors: Yuhe Lei | Mei-Ching Chan | Haiyan Liu | Wen-Yu Lyu | Lei Chen | Yinqin Zhong | Hua Gan | Mei Wang | Ming Qi | Yu Guo | Junshan Liu | Enxin Zhang
Source: Disease Markers (article, 2022-07-18)
Field: Chemistry — Organic Chemistry

Evodiamine as the Active Compound of Evodiae fructus to Inhibit Proliferation and Migration of Prostate Cancer through PI3K/AKT/NF-κB Signaling Pathway Evodiae fructus (EF) is a traditional Chinese medicine which is widely used for the treatment of obesity, inflammation, cardiovascular disease, and diseases of the central nervous system. Recent studies have demonstrated the anticancer property of EF, but the active compounds of EF against prostate cancer and its underlying mechanism remain unknown. In this study, a network pharmacology-based approach was used to explore the multiple ingredients and targets of EF. Through protein-protein interaction (PPI), Gene Ontology (GO) enrichment, and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analyses, the potential targets and corresponding ingredients of EF against prostate cancer cells were obtained. CCK8 and colony formation assays were performed to evaluate the antiproliferative effect of the active compounds on DU145 cells. Cell cycle analysis, Annexin V-FITC/PI staining assay, and Hoechst 33258 staining assay were used to explore the way of evodiamine-induced cell death. The capacities of cell migration after evodiamine treatment were evaluated by wound-healing assay. PharmMapper database was used to predict the potential targets of evodiamine against cancer cell migration. Western blot assay was performed to investigate the signaling pathway through which evodiamine inhibits cell proliferation and migration. The binding of evodiamine to PI3K and AKT was verified by molecular docking. As a consequence, 24 active compounds and 141 corresponding targets were obtained through a network pharmacology-based approach. The results of PPI analysis, GO enrichment, and KEGG pathway enrichment indicated that molecules in the PI3K/AKT/NF-<i>κ</i>B signaling pathway were the potential targets of EF against prostate cancer, and evodiamine was the potential active compound. <i>In vitro</i> study demonstrated that evodiamine displays antiproliferative effect on DU145 cells obviously. Evodiamine induces G<sub>2</sub>/M cell cycle arrest by Cdc25c/CDK1/cyclin B1 signaling. Additionally, evodiamine also promotes mitochondrial apoptosis and inhibits cell migration through PI3K/AKT/NF-<i>κ</i>B signaling in DU145 cells. In conclusion, evodiamine is the active compound of EF to inhibit proliferation and migration of prostate cancer through PI3K/AKT/NF-<i>κ</i>B signaling pathway, indicating that evodiamine may serve as a potential lead drug for prostate cancer treatment. Evodiamine ; KEGG ; Protein kinase B ; PI3K/AKT/mTOR pathway ; DU145 ; Signal transduction ; Cancer research ; Cell growth ; Cell cycle ; Cancer cell ; Biology ; Pharmacology ; Cell ; Chemistry ; Cancer ; Cell biology ; Biochemistry ; LNCaP ; Gene expression ; Gene ontology ; Gene Quinazolinone synthesis and applications ; Synthesis and Biological Evaluation ; Synthesis and biological activity
Authors: Eleftheria Poulou | Christian P. R. Hackenberger
Source: Israel Journal of Chemistry (article, 2022-11-27)
Field: Chemistry — Organic Chemistry

Staudinger Ligation and Reactions – From Bioorthogonal Labeling to Next‐Generation Biopharmaceuticals Abstract In this review, we highlight groundbreaking discoveries and applications of Staudinger reactions in the molecular life sciences, starting from the engineering of the Staudinger ligation as a bioorthogonal reaction until most recent applications in modern bioconjugation methods to generate next‐generation biopharmaceuticals. Bioorthogonal reactions refer to a set of chemoselective transformations in biological environments able to take place in presence of naturally occurring functional groups. The Staudinger ligation set a new paradigm of such transformations, resulting in the development of various labeling and bioconjugation strategies for the modification of (bio‐)molecules of interest. Bioconjugation ; Bioorthogonal chemistry ; Chemistry ; Combinatorial chemistry ; Staudinger reaction ; Ligation ; Nanotechnology ; Computational biology ; Click chemistry ; Organic chemistry ; Molecular biology Click Chemistry and Applications ; Peptidase Inhibition and Analysis ; Cancer-related gene regulation
Authors: Yujia Wu | Arwa Abdulkreem AL‐Huqail | Zainab A. Farhan | Tamim Alkhalifah | Fahad Alturise | Hira Ali
Source: Food and Chemical Toxicology (article, 2022-09-09)
Field: Chemistry — Analytical Chemistry

Enhanced artificial intelligence for electrochemical sensors in monitoring and removing of azo dyes and food colorant substances Tartrazine ; Dielectric spectroscopy ; Support vector machine ; Detection limit ; Materials science ; Differential pulse voltammetry ; Cyclic voltammetry ; Electrochemistry ; Chemistry ; Electrode ; Computer science ; Chromatography ; Artificial intelligence Dye analysis and toxicity ; Biochemical Analysis and Sensing Techniques ; Electrochemical sensors and biosensors
Authors: Christian Carbogno | Kristian S. Thygesen | Björn Bieniek | Claudia Draxl | Luca M. Ghiringhelli | Andris Guļāns | Oliver T. Hofmann | Karsten W. Jacobsen | S. Lübeck | Jens Jørgen Mortensen | Mikkel Strange | Elisabeth Wruß | Matthias Scheffler
Source: npj Computational Materials (article, 2022-04-19)
Field: Materials Science — Materials Chemistry

Numerical quality control for DFT-based materials databases Abstract Electronic-structure theory is a strong pillar of materials science. Many different computer codes that employ different approaches are used by the community to solve various scientific problems. Still, the precision of different packages has only been scrutinized thoroughly not long ago, focusing on a specific task, namely selecting a popular density functional, and using unusually high, extremely precise numerical settings for investigating 71 monoatomic crystals 1 . Little is known, however, about method- and code-specific uncertainties that arise under numerical settings that are commonly used in practice. We shed light on this issue by investigating the deviations in total and relative energies as a function of computational parameters. Using typical settings for basis sets and k-grids, we compare results for 71 elemental 1 and 63 binary solids obtained by three different electronic-structure codes that employ fundamentally different strategies. On the basis of the observed trends, we propose a simple, analytical model for the estimation of the errors associated with the basis-set incompleteness. We cross-validate this model using ternary systems obtained from the Novel Materials Discovery (NOMAD) Repository and discuss how our approach enables the comparison of the heterogeneous data present in computational materials databases. Computer science ; Basis (linear algebra) ; Set (abstract data type) ; Binary number ; Monatomic gas ; Function (biology) ; Ternary operation ; Code (set theory) ; Database ; Numerical analysis ; Algorithm ; Computational science ; Mathematics ; Physics Machine Learning in Materials Science ; X-ray Diffraction in Crystallography ; Catalysis and Oxidation Reactions
Authors: Bangjun Deng | Yangyang Shi | Xiaowen Zhang | Wenshi Ma | Hai Liu | Chunli Gong
Source: Nanomaterials (article, 2022-07-07)
Field: Materials Science — Materials Chemistry

Thermally Conductive and Electrically Insulated Silicone Rubber Composites Incorporated with Boron Nitride−Multilayer Graphene Hybrid Nanofiller Thermally conductive and electrically insulating composites are important for the thermal management of new generation integrated and miniaturized electronic devices. A practical and eco-friendly electrostatic self-assembly method was developed to prepare boron nitride-multilayer graphene (BN-MG) hybrid nanosheets. Then, BN-MG was filled into silicone rubber (SR) to fabricate BN-MG/SR composites. Compared with MG/SR composites with the same filler loadings, BN-MG/SR composites exhibit dramatically enhanced electrical insulation properties while still maintaining excellent thermal conductivity. The BN-MG/SR with 10 wt.% filler loading shows a thermal conductivity of 0.69 W·m<sup>-1</sup>·K<sup>-1</sup>, which is 475% higher than that of SR (0.12 W·m<sup>-1</sup>·K<sup>-1</sup>) and only 9.2% lower than that of MG/SR (0.76 W·m<sup>-1</sup>·K<sup>-1</sup>). More importantly, owing to the electron blocking effect of BN, the electron transport among MG sheets is greatly decreased, thus contributing to the high-volume resistivity of 4 × 10<sup>11</sup> Ω cm for BN-MG/SR (10 wt.%), which is fourorders higher than that of MG/SR (2 × 10<sup>7</sup> Ω·cm). The development of BN-MG/SR composites with synergetic properties of high thermal conductivity and satisfactory electrical insulation is supposed to be a promising candidate for practical application in the electronic packaging field. Materials science ; Boron nitride ; Silicone rubber ; Composite material ; Graphene ; Electrical conductor ; Electrically conductive ; Silicone ; Nanotechnology Graphene research and applications ; Thermal properties of materials ; Carbon Nanotubes in Composites
Authors: Alya Ali Musaed | Samir Salem Al‐Bawri | Mohammad Tariqul Islam | Ahmed Jamal Abdullah Al-Gburi | Mandeep Singh Jit Singh
Source: Materials (article, 2022-08-16)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Tunable Compact Metamaterial-Based Double-Negative/Near-Zero Index Resonator for 6G Terahertz Wireless Applications This paper introduces the tunability performance, concept, and analysis of a unique and miniaturized metamaterial (MTM) unit cell covering the upcoming 6G applications. The proposed metamaterial consists of two metallic star-shaped split-ring resonators (SRR). It has a line segment placed in the middle of the structure, which can feature tunable characteristics. The proposed design provides dual resonances of transmission coefficient S21 at 0.248 and 0.383 THz with a significant operating frequency span of 0.207-0.277 and 0.382-0.390 THz, respectively. Moreover, wide-range achievement, negative permittivity, double-negative (DNG) refractive index, and near-zero permeability characteristics have been exhibited in two (z and y) principal wave propagation axes. The resonance frequencies are selective and modified by adjusting the central slotted-strip line length. Furthermore, the metamaterial is constituted on a polyimide substrate while the overall dimensions are 160 × 160 μm<sup>2</sup>. A numerical simulation of the proposed design is executed in CST microwave studio and has been compared with advanced design software (ADS) to generate the proposed MTM's equivalent circuit, which exhibits a similar transmission coefficient (S21). Metamaterial ; Resonator ; Terahertz radiation ; Split-ring resonator ; Materials science ; Optics ; Optoelectronics ; Transmission line ; Refractive index ; Permittivity ; Metamaterial antenna ; Coupling coefficient of resonators ; Resonance (particle physics) ; Dielectric ; Physics ; Telecommunications ; Omnidirectional antenna ; Antenna (radio) ; Computer science ; Slot antenna Metamaterials and Metasurfaces Applications ; Antenna Design and Analysis ; Advanced Antenna and Metasurface Technologies