jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Satyam Sharma | Sankha Bhattacharya | Kajal Joshi | Sanjiv Singh
Source: Journal of Cancer Research and Clinical Oncology (review, 2023-08-31)
Field: Materials Science — Biomaterials

A shift in focus towards precision oncology, driven by revolutionary nanodiagnostics; revealing mysterious pathways in colorectal carcinogenesis Nanomedicine ; Colorectal cancer ; Medicine ; Cancer ; Cancer research ; Drug delivery ; Photothermal therapy ; Oncology ; Nanotechnology ; Internal medicine ; Materials science ; Nanoparticle Nanoparticle-Based Drug Delivery ; Advanced biosensing and bioanalysis techniques ; RNA Interference and Gene Delivery
Authors: Hala Fakhry | Abeer A. Ghoniem | Fatimah Al-Otibi | Yosra A. Helmy | Mohammed S. El Hersh | Khaled M. Elattar | WesamEldin I. A. Saber | Ashraf Elsayed
Source: Polymers (article, 2023-09-14)
Field: Chemistry — Analytical Chemistry

A Comparative Study of Cr(VI) Sorption by Aureobasidium pullulans AKW Biomass and Its Extracellular Melanin: Complementary Modeling with Equilibrium Isotherms, Kinetic Studies, and Decision Tree Modeling Melanin as a natural polymer is found in all living organisms, and plays an important role in protecting the body from harmful UV rays from the sun. The efficiency of fungal biomass (<i>Aureobasidium pullulans</i>) and its extracellular melanin as Cr(VI) biosorbents was comparatively considered. The efficiency of Cr(VI) biosorption by the two sorbents used was augmented up to 240 min. The maximum sorption capacities were 485.747 (fungus biomass) and 595.974 (melanin) mg/g. The practical data were merely fitted to both Langmuir and Freundlich isotherms. The kinetics of the biosorption process obeyed the pseudo-first-order. Melanin was superior in Cr(VI) sorption than fungal biomass. Furthermore, four independent variables (contact time, initial concentration of Cr(VI), biosorbent dosage, and pH,) were modeled by the two decision trees (DTs). Conversely, to equilibrium isotherms and kinetic studies, DT of fungal biomass had lower errors compared to DT of melanin. Lately, the DTs improved the efficacy of the Cr(VI) removal process, thus introducing complementary and alternative solutions to equilibrium isotherms and kinetic studies. The Cr(VI) biosorption onto the biosorbents was confirmed and elucidated through FTIR, SEM, and EDX investigations. Conclusively, this is the first report study attaining the biosorption of Cr(VI) by biomass of <i>A</i>. <i>pullulans</i> and its extracellular melanin among equilibrium isotherms, kinetic study, and algorithmic decision tree modeling. Biosorption ; Sorption ; Biomass (ecology) ; Aureobasidium pullulans ; Chemistry ; Langmuir ; Freundlich equation ; Langmuir adsorption model ; Nuclear chemistry ; Adsorption ; Melanin ; Organic chemistry ; Biology ; Ecology ; Biochemistry Dye analysis and toxicity ; melanin and skin pigmentation ; Cultural Heritage Materials Analysis
Authors: Weilin Liu | Euan McLeod
Source: Nanophotonics (article, 2023-10-20)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Fast and accurate electromagnetic field calculation for substrate‐supported metasurfaces using the discrete dipole approximation Metasurface design tends to be tedious and time-consuming based on sweeping geometric parameters. Common numerical simulation techniques are slow for large areas, ultra-fine grids, and/or three-dimensional simulations. Simulation time can be reduced by combining the principle of the discrete dipole approximation (DDA) with analytical solutions for light scattered by a dipole near a flat surface. The DDA has rarely been used in metasurface design, and comprehensive benchmarking comparisons are lacking. Here, we compare the accuracy and speed of three DDA methods-substrate discretization, two-dimensional Cartesian Green's functions, and one-dimensional (1D) cylindrical Green's functions-against the finite difference time domain (FDTD) method. We find that the 1D cylindrical approach performs best. For example, the <i>s</i>-polarized field scattered from a silica-substrate-supported 600 × 180 × 60 nm gold elliptic nanocylinder discretized into 642 dipoles is computed with 0.78 % pattern error and 6.54 % net power error within 294 s, which is 6 times faster than FDTD. Our 1D cylindrical approach takes advantage of parallel processing and also gives transmitted field solutions, which, to the best of our knowledge, is not found in existing tools. We also examine the differences among four polarizability models: Clausius-Mossotti, radiation reaction, lattice dispersion relation, and digitized Green's function, finding that the radiation reaction dipole model performs best in terms of pattern error, while the digitized Green's function has the lowest power error. Discrete dipole approximation ; Electromagnetic field ; Dipole ; Field (mathematics) ; Nanomaterials ; Computational electromagnetics ; Physics ; Substrate (aquarium) ; Computational physics ; Metamaterial ; Optics ; Quantum electrodynamics ; Materials science ; Quantum mechanics ; Nanotechnology ; Mathematics Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Antenna Design and Analysis
Authors: Tricia Light | Francisca Martínez‐Ruiz | Richard D. Norris
Source: Geochimica et Cosmochimica Acta (article, 2023-08-15)
Field: Materials Science — Biomaterials

Marine barite morphology as an indicator of biogeochemical conditions within organic matter aggregates Marine barite is commonly used as a proxy to reconstruct past ocean productivity. Its distribution in the water column mirrors organic carbon fluxes since it precipitates within microenvironments in decomposing organic matter aggregates. Barite and barium proxies are therefore used to study various aspects of organic matter remineralization and the marine carbon cycle. Barite naturally occurs in a wide variety of crystal sizes and morphologies, but barite crystals that form in the ocean water column are dominantly 1-2 μm in length and have barrel-shaped morphologies. Here, we conducted a series of laboratory experiments to determine the physical and chemical conditions that yield barite crystals similar to marine barite. We found that barite saturation index, the presence and identity of organic compounds, and experiment duration all exert a strong influence on barite crystal size and morphology. Barrel-shaped, 1 μm length crystals resembling marine barite were produced in experiments with a barite saturation index of 2.5, soy phospholipid concentrations of ≥ 50 mg L-1, and experiment durations of ≤ 10 minutes. These findings help constrain the plausible biogeochemical conditions within the aggregate microenvironments in which marine barite precipitates. Relatively high experimental concentrations of phospholipids are consistent with the hypothesized involvement of extracellular polymeric substances in marine barite precipitation. Short experiment durations suggest that a favorable saturation state may be short-lived in marine organic matter aggregates. We present detailed mineralogical and crystallographic analyses of the crystals we synthesized to gain insight into barite crystal growth. This work deepens our understanding of the mechanisms behind marine barite precipitation and sheds light on microscale spatial and temporal dynamics within organic matter aggregates. Biogeochemical cycle ; Organic matter ; Total organic carbon ; Marine snow ; Water column ; Mineralogy ; Saturation (graph theory) ; Seawater ; Chemistry ; Geology ; Environmental chemistry ; Oceanography ; Organic chemistry Calcium Carbonate Crystallization and Inhibition ; Methane Hydrates and Related Phenomena ; Paleontology and Stratigraphy of Fossils
Authors: Jungtaek Kim | Mingxuan Li | Yirong Li | Andrés Gómez | Oliver Hinder | Paul W. Leu
Source: Digital Discovery (article, 2023-12-15)
Field: Materials Science — Surfaces, Coatings and Films

Multi-BOWS: multi-fidelity multi-objective Bayesian optimization with warm starts for nanophotonic structure design Multi-fidelity multi-objective Bayesian optimization is effective for designing nanophotonic structures. Bayesian optimization ; Nanophotonics ; Fidelity ; Computer science ; Bayesian probability ; Artificial intelligence ; Nanotechnology ; Telecommunications ; Materials science Optical Coatings and Gratings ; Photonic and Optical Devices ; Photonic Crystals and Applications
Authors: Mi‐Ran Ki | Thi Khoa My Nguyen | Tae-In Park | Hae-Min Park | Seung Pil Pack
Source: Pharmaceutics (article, 2023-03-25)
Field: Materials Science — Biomaterials

Biomimetic Silica Particles with Self-Loading BMP-2 Knuckle Epitope Peptide and Its Delivery for Bone Regeneration Biomimetic silica deposition is an in-situ immobilization method for bioactive molecules under biocompatible conditions. The osteoinductive P4 peptide derived from the knuckle epitope of bone morphogenetic protein (BMP), which binds to BMP receptor-II (BMPRII), has been newly found to contain silica formation ability. We found that the two lysine residues at the N-terminus of P4 played a vital role in silica deposition. The P4 peptide co-precipitated with silica during P4-mediated silicification, yielding P4/silica hybrid particles (P4@Si) with a high loading efficiency of 87%. P4 was released from P4@Si at a constant rate for over 250 h, representing a zero-order kinetic model. In flow cytometric analysis, P4@Si showed a 1.5-fold increase in the delivery capacity to MC3T3 E1 cells than the free form of P4. Furthermore, P4 was found anchored to hydroxyapatite (HA) through a hexa-glutamate tag, followed by P4-mediated silicification, yielding P4@Si coated HA. This suggested a superior osteoinductive potential compared to silica or P4 alone coated HA in the in vitro study. In conclusion, the co-delivery of the osteoinductive P4 peptide and silica by P4-mediated silica deposition is an efficient method for capturing and delivering its molecules and inducing synergistic osteogenesis. Peptide ; Bone morphogenetic protein 2 ; Chemistry ; In vitro ; Bone morphogenetic protein ; Epitope ; Biophysics ; Molecule ; Chemical engineering ; Biochemistry ; Antigen ; Organic chemistry ; Biology Diatoms and Algae Research ; Bone Tissue Engineering Materials ; Polymer Surface Interaction Studies
Authors: Mateusz Kciuk | Beata Marciniak | İsmail Çeli̇k | Enfale Zerroug | Amit Dubey | Sundaraj Rajamanikandan | Somdutt Mujwar | Karol Bukowski | Mariusz Mojzych | Renata Kontek
Source: International Journal of Molecular Sciences (article, 2023-06-30)
Field: Chemistry — Organic Chemistry

Pyrazolo[4,3-e]tetrazolo[1,5-b][1,2,4]triazine Sulfonamides as an Important Scaffold for Anticancer Drug Discovery—In Vitro and In Silico Evaluation Pyrazolo[4,3-<i>e</i>]tetrazolo[1,5-<i>b</i>][1,2,4]triazine sulfonamides (<b>MM</b>-compounds) are a relatively new class of heterocyclic compounds that exhibit a wide variety of biological actions, including anticancer properties. Here, we used caspase enzyme activity assays, flow cytometry analysis of propidium iodide (PI)-stained cells, and a DNA laddering assay to investigate the mechanisms of cell death triggered by the <b>MM</b>-compounds (<b>MM134</b>, <b>-6</b>, <b>-7</b>, and <b>-9</b>). Due to inconsistent results in caspase activity assays, we have performed a bromodeoxyuridine (BrdU) incorporation assay, colony formation assay, and gene expression profiling. The compounds' cytotoxic and pro-oxidative properties were also assessed. Additionally, computational studies were performed to demonstrate the potential of the scaffold for future drug discovery endeavors. MM-compounds exhibited strong micromolar (0.06-0.35 µM) anti-proliferative and pro-oxidative activity in two cancer cell lines (BxPC-3 and PC-3). Activation of caspase 3/7 was observed following a 24-h treatment of BxPC-3 cells with IC<sub>50</sub> concentrations of <b>MM134</b>, <b>-6,</b> and <b>-9</b> compounds. However, no DNA fragmentation characteristics for apoptosis were observed in the flow cytometry and DNA laddering analysis. Gene expression data indicated up-regulation of BCL10, GADD45A, RIPK2, TNF, TNFRSF10B, and TNFRSF1A (TNF-R1) following treatment of cells with the <b>MM134</b> compound. Moreover, in silico studies indicated AKT2 kinase as the primary target of compounds. <b>MM</b>-compounds exhibit strong cytotoxic activity with pro-oxidative, pro-apoptotic, and possibly pro-necroptotic properties that could be employed for further drug discovery approaches. DNA laddering ; Propidium iodide ; Chemistry ; Apoptosis ; DNA fragmentation ; Flow cytometry ; Drug discovery ; Biochemistry ; Cytotoxic T cell ; In vitro ; Molecular biology ; Programmed cell death ; Biology Synthesis and Characterization of Heterocyclic Compounds ; Quinazolinone synthesis and applications ; Synthesis and biological activity
Authors: Shahzad Farooq | Muhammad Ijaz Ahmad | Usman Ali | Yang Li | Cui Shixiu | Hui Zhang
Source: Journal of the American Oil Chemists Society (review, 2023-12-14)
Field: Chemistry — Organic Chemistry

A review of advanced techniques for detecting the authenticity and adulteration of camellia oil Abstract Camellia oil, one of the four major woody oils globally, possesses exceptional nutritional value due to its high contents of unsaturated fatty acids and functional compounds like tocopherols, phenolics, and chlorophyll. Unfortunately, due to high demand and cost, fraudsters deliberately mix lower‐quality vegetable oils with camellia oil for profits. This has raised concerns among stakeholders, prompting the need for robust authentication methods. This review provides a concise overview of various analytical techniques employed to assess the authenticity, quality, and potential adulteration of camellia oil. Several techniques, such as chromatography, isotope‐ratio mass spectrometry (IRMS), ion mobility spectrometry (IMS), differential scanning calorimetry (DSC), plasma‐based and deoxyribonucleic acid (DNA)‐based techniques, as well as emerging methods like electronic noses and electronic tongues, are discussed. Notably, traditional chromatographic techniques (GC and HPLC) are reported to be time‐consuming, laborious, employ toxic chemicals, and require complicated sample pretreatments. DNA techniques also face challenges in detecting adulterants due to the complex refining processes of camellia oil, including high‐temperature decolorization and deodorization, which reduce DNA content and induce degradation. In contrast, spectroscopic techniques such as fluorescence spectroscopy, nuclear magnetic resonance, and infrared (near, mid, far) spectroscopy combined with chemometric analyses, have emerged as reliable, rapid, simple, sensitive, and accurate alternative analytical tools for the quality control of camellia oil. Camellia ; Chemistry ; Mass spectrometry ; Sample preparation ; Food quality ; Chromatography ; Process engineering ; Biochemical engineering ; Environmental science ; Food science ; Materials science ; Botany ; Biology Edible Oils Quality and Analysis ; Spectroscopy and Chemometric Analyses ; Identification and Quantification in Food
Authors: Yahia Halabi | Hu Xu | Zhixiang Yu | Wael Alhaddad | Isabelle Dreier
Source: Scientific Reports (article, 2023-10-18)
Field: Materials Science — Polymers and Plastics

Experimental-based statistical models for the tensile characterization of synthetic fiber ropes: a machine learning approach This study investigated the tensile behavior of some prevalent synthetic fiber ropes made of polyester, polypropylene, and nylon polymeric fibers. The aim was to generate well-documented experimental statistics and develop simplified stress-strain constitutive laws that can describe the ropes' tensile response. The methodology involved analyzing the thermal history of the fibers using the DSC technique, tensile testing of fibers and yarn components of the rope, and conducting 196 rope tensile tests with optimum testing conditions. Based on the test results, an experimental database of the ropes' tensile characteristics was established, containing different parameters of material properties, rope construction, fiber processing, fiber tensile properties, and rope tensile responses. Subsequently, ANN models were developed and optimized using MATLAB based on the generated dataset's inputs and outputs to predict the studied ropes' tri-linear stress-strain profiles. The results showed that the ANN models accurately predicted the stress-strain properties of ropes represented by the tri-linear approximation with an error of about 5% for the failure strength and strain. The study provides insight into the process-structure-property relationship of synthetic fiber ropes and contributes to minimizing the cost and effort in designing and predicting their tensile properties while contributing to the practical industry. Ultimate tensile strength ; Rope ; Materials science ; Synthetic fiber ; Tensile testing ; Fiber ; Composite material ; Universal testing machine ; Stress–strain curve ; Stress (linguistics) ; Structural engineering ; Computer science ; Deformation (meteorology) ; Engineering Textile materials and evaluations ; Mechanical Behavior of Composites ; Mechanical stress and fatigue analysis
Authors: Maha Mohammad AL-Rajabi | Yeit Haan Teow
Source: Gels (article, 2023-04-13)
Field: Materials Science — Biomaterials

Temperature-Responsive Hydrogel for Silver Sulfadiazine Drug Delivery: Optimized Design and In Vitro/In Vivo Evaluation Response surface methodology (RSM) was applied to optimise a temperature-responsive hydrogel formulation synthesised via the direct incorporation of biocellulose, which was extracted from oil palm empty fruit bunches (OPEFB) using the PF127 method. The optimised temperature-responsive hydrogel formulation was found to contain 3.000 <i>w</i>/<i>v</i>% biocellulose percentage and 19.047 <i>w</i>/<i>v</i>% PF127 percentage. The optimised temperature-responsive hydrogel provided excellent LCST near to the human body surface temperature, with high mechanical strength, drug release duration, and inhibition zone diameter against <i>Staphylococcus aureus.</i> Moreover, in vitro cytotoxicity testing against human epidermal keratinocyte (HaCaT) cells was conducted to evaluate the toxicity of the optimised formula. It was found that silver sulfadiazine (SSD)-loaded temperature-responsive hydrogel can be used as a safe replacement for the commercial SSD cream with no toxic effect on HaCaT cells. Last, but not least, in vivo (animal) dermal testing-both dermal sensitization and animal irritation-were conducted to evaluate the safety and biocompatibility of the optimised formula. No sensitization effects were detected on the skin applied with SSD-loaded temperature-responsive hydrogel indicating no irritant response for topical application. Therefore, the temperature-responsive hydrogel produced from OPEFB is ready for the next stage of commercialisation. In vivo ; Silver sulfadiazine ; Sulfadiazine ; In vitro ; Drug delivery ; Drug ; Self-healing hydrogels ; Nanotechnology ; Materials science ; Biomedical engineering ; Chemistry ; Pharmacology ; Medicine ; Antibiotics ; Biotechnology ; Biochemistry ; Biology ; Surgery ; Polymer chemistry ; Wound healing Electrospun Nanofibers in Biomedical Applications ; Polymer Surface Interaction Studies ; Nanomaterials for catalytic reactions
Authors: A. F. M. Sanaullah | Puja Devi | Takbir Hossain | Sulaiman Bin Sultan | Mohammad Mohib Ullah Badhon | Md. Emdad Hossain | Jamal Uddin | Md Abdul Majed Patwary | Mohsin Kazi | Mohammed Mahbubul Matin
Source: Molecules (article, 2023-01-18)
Field: Chemistry — Organic Chemistry

Rhamnopyranoside-Based Fatty Acid Esters as Antimicrobials: Synthesis, Spectral Characterization, PASS, Antimicrobial, and Molecular Docking Studies The most widely used and accessible monosaccharides have a number of stereogenic centers that have been hydroxylated and are challenging to chemically separate. As a result, the task of regioselective derivatization of such structures is particularly difficult. Considering this fact and to get novel rhamnopyranoside-based esters, DMAP-catalyzed di-<i>O</i>-stearoylation of methyl α-l-rhamnopyranoside (<b>3</b>) produced a mixture of 2,3-di-<i>O</i>- (<b>4</b>) and 3,4-di-<i>O</i>-stearates (<b>5</b>) (ratio 2:3) indicating the reactivity of the hydroxylated stereogenic centers of rhamnopyranoside as 3-OH > 4-OH > 2-OH. To get novel biologically active rhamnose esters, di-<i>O</i>-stearates <b>4</b> and <b>5</b> were converted into six 4-<i>O</i>- and 2-<i>O</i>-esters <b>6</b>-<b>11</b>, which were fully characterized by FT-IR, <sup>1</sup>H, and <sup>13</sup>C NMR spectral techniques. In vitro antimicrobial assays revealed that fully esterified rhamnopyranosides <b>6</b>-<b>11</b> with maximum lipophilic character showed better antifungal susceptibility than antibacterial activity. These experimental findings are similar to the results found from PASS analysis data. Furthermore, the pentanoyl derivative of 2,3-di-<i>O</i>-stearate (compound <b>6</b>) showed better antifungal functionality against <i>F. equiseti</i> and <i>A. flavus</i>, which were found to be better than standard antibiotics. To validate the better antifungal results, molecular docking of the rhamnose esters <b>4</b>-<b>11</b> was performed with lanosterol 14α-demethylase (PDB ID: 3LD6), including the standard antifungal antibiotics ketoconazole and fluconazole. In this instance, the binding affinities of <b>10</b> (-7.6 kcal/mol), <b>9</b> (-7.5 kcal/mol), and <b>7</b> (-6.9 kcal/mol) were better and comparable to fluconazole (-7.3 kcal/mol), indicating the likelihood of their use as non-azole type antifungal drugs in the future. Chemistry ; Stereocenter ; Lanosterol ; Antimicrobial ; Ketoconazole ; Stereochemistry ; Docking (animal) ; Cryptococcus neoformans ; Bifonazole ; Antifungal ; Organic chemistry ; Sterol ; Biochemistry Carbohydrate Chemistry and Synthesis ; Glycosylation and Glycoproteins Research ; Seaweed-derived Bioactive Compounds