jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Eka Pratiwi | Indah Raya | Hasnah Natsir | Rizal Irfandi | Paulina Taba | Rugaiyah A. Arfah | Herlina Rasyid | Yusafir Hala | Syahruddin Kasim | Andi Besse Khaerunnisa | Baso Ilham | Maulida Mazaya | Yosua Tanzil | Dewi Luthfiana
Source: Asian Pacific Journal of Cancer Prevention (article, 2024-04-01)
Field: Chemistry — Organic Chemistry

Investigations of Ni(II)Cysteine-Tyrosine Dithiocarbamate Complex: Synthesis, Characterization, Molecular Docking, Molecular Dynamic, and Anticancer Activity on MCF-7 Breast Cancer Cell Line there were 5 residues responsible for maintaining the ligand binding stable. The compound had significant Hbond contact intensity, however, it was not strong enough to make a significant anticancer effect. Though the synthesized compound shows low bioactivity, this research is expected to give valuable insight into the effect of molecular structure on anticancer activity. MCF-7 ; Dithiocarbamate ; Cancer cell lines ; Cysteine ; Tyrosine ; Chemistry ; Docking (animal) ; Cell culture ; Cancer research ; Breast cancer ; Biochemistry ; Cancer cell ; Human breast ; Biology ; Cancer ; Enzyme ; Medicine ; Organic chemistry ; Genetics Organometallic Compounds Synthesis and Characterization ; Synthesis and Characterization of Heterocyclic Compounds ; Metal complexes synthesis and properties
Authors: Christopher L. Burcham | Michael F. Doherty | Baron Peters | Sarah L. Price | Matteo Salvalaglio | Susan M. Reutzel‐Edens | Louise S. Price | Ravi Kumar Reddy Addula | Nicholas Francia | Vikram Khanna
Source: ChemRxiv (preprint, 2024-01-23)
Field: Materials Science — Materials Chemistry

Pharmaceutical Digital Design: From Chemical Structure through Crystal Polymorph to Conceptual Crystallization Process A workflow for the digital design of crystallization processes starting from the chemical structure of the active pharmaceutical ingredient (API) is a multi-step, multi-disciplinary process. A simple version would be to first predict the API crystal structure and from it the corresponding properties of solubility, morphology, and growth rates, assume that the nucleation would be controlled by seeding, and then use these parameters to design the crystallization process. This is usually an over-simplification as most APIs are polymorphic, and the most stable crystal of the API alone may not have the required properties for development into a drug product. This perspective, from the experience of a Lilly Digital Design project, considers the fundamental theoretical basis of crystal structure prediction (CSP), free energy, solubility, morphology and growth rate prediction, and the current state of nucleation simulation. This is illustrated by applying the modeling techniques to real examples, olanzapine and succinic acid. We demonstrate the promise of using ab initio computer modeling for solid form selection and process design in pharmaceutical development. We also identify open problems in the application of current computational modeling and achieving the accuracy required for immediate implementation that are currently limiting the applicability of the approach. Crystallization ; Active ingredient ; Process design ; Computer science ; Process engineering ; Nucleation ; Crystal growth ; Crystal structure prediction ; Materials science ; Biochemical engineering ; Nanotechnology ; Chemistry ; Crystal structure ; Crystallography ; Engineering ; Organic chemistry ; Process integration ; Bioinformatics Crystallization and Solubility Studies ; Computational Drug Discovery Methods ; Analytical Chemistry and Chromatography
Source: Letters in Applied NanoBioScience (article, 2024-09-30)
Field: Chemistry — Organic Chemistry

Eco-Friendly Synthesis of Superparamagnetic Fe3O4 Nanoparticles from Hibiscus Rosa-Sinensis Leaf Extract and Their Application in RB-4 Dye Removal In this study, iron-based nanoparticles (HS-Fe-NPs) were synthesized using an extract obtained from Hibiscus rosa-sinensis leaves. These nanoparticles were used to remove reactive blue-4 dye from synthetic water samples. The results indicated that a remarkable removal efficiency of over 99.50 percent was achieved for the reactive blue-4 dye with an initial concentration of 100 mg/L at pH 6.0. SEM, XRD, and FTIR analyses were conducted to understand the removal mechanism better and examine the surface changes of HS-Fe-NPs before and after adsorption. Furthermore, UV-VIS analysis was employed to determine the intermediate and final products of the reactive blue-4 dye, shedding light on the potential pathway. VSM analysis was performed to study the magnetic behavior of the synthesized nanoparticles, revealing their superparamagnetic nature with a saturation magnetization of 80.58 emu/g. The Freundlich model successfully described the sorption isotherm, indicating a favorable result based on the experimental data. The highest adsorption capacity of HS-Fe-NPs for RB-4 dye was determined to be 819.67 mg/g. The experimental results revealed that the pseudo-second-order model provided a more accurate representation of enhanced effectiveness. Furthermore, the ∆G° values were found to be negative at all temperatures, indicating the favorable and spontaneous characteristic of the sorption process. Sorption ; Adsorption ; Freundlich equation ; Superparamagnetism ; Nuclear chemistry ; Hibiscus ; Nanoparticle ; Chemistry ; Fourier transform infrared spectroscopy ; Reactive dye ; Chemical engineering ; Materials science ; Magnetization ; Organic chemistry ; Nanotechnology ; Botany Nanomaterials for catalytic reactions
Authors: Pavel Valencia-Acuña | Kushal Rijal | Chih-Feng Wang | Maxim Ziatdinov | Wai‐Lun Chan | Patrick Z. El‐Khoury
Source: Chemical Communications (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Visualizing nanoscale heterogeneity in perylene thin films <i>via</i> tip-enhanced photoluminescence with unsupervised machine learning We investigate the properties of ultrathin 3,4,9,10-perylenetetracarboxylic diimide (PTCDI) films using a combination of tip-enhanced photoluminescence and unsupervised machine learning. We expose nanoscale spectral heterogeneities that can be understood on the basis of the interplay between vibronic effects, intermolecular excitons, and intramolecular excitons in PTDCI films. Nanoscopic scale ; Perylene ; Thin film ; Photoluminescence ; Exciton ; Nanometre ; Materials science ; Nanotechnology ; Optoelectronics ; Chemistry ; Composite material ; Organic chemistry ; Molecule ; Physics ; Condensed matter physics Machine Learning in Materials Science ; Organic Electronics and Photovoltaics ; Advanced Fluorescence Microscopy Techniques
Authors: Longxing Su | Bin Zhang | Zhuo Yang | Zimin Chen
Source: InfoScience. (article, 2024-10-27)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Heteroepitaxy of ε‐Ga<sub>2</sub>O<sub>3</sub> thin film for artificial synaptic device Abstract Emerging‐wide bandgap semiconductor Ga 2 O 3 shows distinct characteristics for optoelectronic applications and a stable crystal phase of Ga 2 O 3 is highly desired. Herein, we have first reported a metal‐semiconductor‐metal structure photonic synaptic device based on the ε ‐Ga 2 O 3 thin film. The ε ‐Ga 2 O 3 epilayer is grown on the c ‐sapphire with a low temperature nucleation layer, which presents a crystal orientation relationship with the c ‐sapphire ( ε ‐Ga 2 O 3 &lt;010&gt; // c ‐sapphire &lt;1–100&gt; and ε ‐Ga 2 O 3 &lt;001&gt; // c ‐sapphire &lt;0001&gt;). The ε ‐Ga 2 O 3 photonic device was stimulated by UV pulses at different pulse widths, pulse intervals, and reading voltages. Under the UV pulse excitation, the photonic device exhibits primary synaptic functions including excitatory postsynaptic current, short term memory, pair pulse facilitation, long term memory, and STM‐to‐LTM conversion. In addition, stronger and repeated stimuli can naturally contribute to the higher learning capability, thus prolonging the memory time. Materials science ; Thin film ; Optoelectronics ; Nanotechnology Ga2O3 and related materials ; ZnO doping and properties ; Advanced Photocatalysis Techniques
Authors: Marina Paronyan | Haykanush Koloyan | Hovsep Aganyants | A. A. Hambardzumyan | Tigran Soghomonyan | Sona Avetisyan | S. L. Kocharov | Henry A. Panosyan | Vehary Sakanyan | Anichka Hovsepyan
Source: BioTech (article, 2024-10-03)
Field: Materials Science — Materials Chemistry

Structural Analysis and Substrate Specificity of D-Carbamoylase from Pseudomonas The synthesis of enantiomeric forms of D-amino acids can be achieved by a two-step "hydantoinase process" based on the sequential catalysis of substrates by specific enzymes, D-carbamoylase and D-hydantoinase. Here, we describe the structural features of D-carbamoylase from <i>Pseudomonas</i>, the encoded gene of which was chemically synthesized and cloned into <i>Escherichia coli</i>. A significant fraction of the overexpressed recombinant protein forms insoluble inclusion bodies, which are partially converted to a soluble state upon treatment with N-lauroylsarcosine or upon incubation of cells at 28 °C. Purified His-tagged protein exhibits the highest activity towards N-carbamoyl-D-alanine and N-carbamoyl-D-tryptophan. Comprehensive virtual analysis of the interactions of bulky carbamylated amino acids with D-carbamoylase provided valuable information. Molecular docking analysis revealed the location of the substrate binding site in the three-dimensional structure of D-carbamoylase. Molecular dynamics simulations showed that the binding pocket of the enzyme in complex with N-carbamoyl-D-tryptophan was stabilized within 100 nanoseconds. The free energy data showed that Arg176 and Asn173 formed hydrogen bonds between the enzyme and substrates. The studies of D-carbamoylases and the properties of our previously obtained D-hydantoinase suggest the possibility of developing a harmonized biotechnological process for the production of new drugs and peptide hormones. Enzyme ; Amino acid ; Chemistry ; Substrate (aquarium) ; Biochemistry ; Stereochemistry ; Biology Enzyme Structure and Function ; Amino Acid Enzymes and Metabolism ; Biochemical Acid Research Studies
Authors: Ankur Chatterjee | M. S. Swapna | Ameneh Mikaeeli | Misha Khalid | Dorota Korte | Andreas D. Wieck | Michael Pawlak
Source: Nanomaterials (review, 2024-10-27)
Field: Materials Science — Materials Chemistry

Photothermal Infrared Radiometry and Thermoreflectance—Unique Strategy for Thermal Transport Characterization of Nanolayers Thermal transport properties for the isotropic and anisotropic characterization of nanolayers have been a significant gap in the research over the last decade. Multiple studies have been close to determining the thermal conductivity, diffusivity, and boundary resistance between the layers. The methods detailed in this work involve non-contact frequency domain pump-probe thermoreflectance (FDTR) and photothermal radiometry (PTR) methods for the ultraprecise determination of in-plane and cross-plane thermal transport properties. The motivation of one of the works is the advantage of the use of amplitude (TR signal) as one of the input parameters along with the phase for the determination of thermal parameters. In this article, we present a unique strategy for measuring the thermal transport parameters of thin films, including cross-plane thermal diffusivity, in-plane thermal conductivity, and thermal boundary resistance as a comprehensively reviewed article. The results obtained for organic and inorganic thin films are presented. Precise ranges for the thermal conductivity can be across confidence intervals for material measurements between 0.5 and 60 W/m-K for multiple nanolayers. The presented strategy is based on frequency-resolved methods, which, in contrast to time-resolved methods, make it possible to measure volumetric-specific heat. It is worth adding that the presented strategy allows for accurate (the signal in both methods depends on cross-plane thermal conductivity and thermal boundary resistance) and precise measurement. Thermal diffusivity ; Thermal conductivity ; Materials science ; Thermal conductivity measurement ; Isotropy ; Thermal resistance ; Interfacial thermal resistance ; Characterization (materials science) ; Thermal conduction ; Optics ; Thermal effusivity ; Photothermal therapy ; Thermal ; Radiometry ; Thermal contact conductance ; Optoelectronics ; Composite material ; Nanotechnology ; Thermodynamics ; Physics Thermal properties of materials ; Thermography and Photoacoustic Techniques ; Advanced Thermoelectric Materials and Devices
Authors: Hoilim Kim | Seran Kim | Dongsun Yoo | Gyeounghun Kim | Eunkyung Koh | Jihye Kim | Saerom Park | Sohae Kim | Hyosup Shin | Hyunguk Cho | Seungin Baek
Source: SID Symposium Digest of Technical Papers (article, 2024-06-01)
Field: Materials Science — Materials Chemistry

85‐1: <i>Invited Paper:</i> A Novel OLED Material Discovery based on AI Technology We report a novel OLED material discovery process and several applications based on AI technology. This process in which six AI modules that generate molecular structures with active learning algorithm, predict multiple properties, analyze novelty, predict synthetic scheme, predict relative synthesizability and predict device characteristics are linked one after another. Also, we introduce some cases in which materials designed by this process were actually synthesized and applied to devices for evaluation to confirm the improvement of characteristics. OLED ; Computer science ; Data science ; Information retrieval ; Materials science ; Nanotechnology Machine Learning in Materials Science ; Industrial Vision Systems and Defect Detection
Authors: Jetnipat Songkerdthong | Thanasee Thanasarnsurapong | Adisak Boonchun | David J. Harding | Pichaya Pattanasattayavong
Source: ChemRxiv (preprint, 2024-01-30)
Field: Chemistry — Inorganic Chemistry

Band gap engineering in pyridyl-functionalized two-dimensional (2D) CuSCN coordination polymers Copper(I) thiocyanate (CuSCN) has emerged as an excellent hole-transporting semiconductor with applications spanning across electronic and optoelectronic fields. The coordination chemistry of CuSCN allows for extensive structural versatility via ligand modification. In this work, we have developed a synthetic method that reliably produces phase pure [Cu(SCN)(3-XPy)]n complexes (Py = pyridyl; X = OMe, H, Br, and Cl) in a 1:1:1 ratio to yield two-dimensional (2D) structures with a Cu-SCN network. The single crystal structure of [Cu(SCN)(3-OMePy)]n is also reported herein. Complexes with X = OMe and H show similar structures, in which the 2D layers are analogous to the buckled 2D sheets of silicene or blue phosphorene. On the other hand, for complexes with X = Br and Cl, their rippled 2D structures resemble the puckered 2D sheets found in black phosphorene. The variation of the electron-withdrawing ability of the substituent group is found to systematically shift the electronic energy levels and band gaps of the complexes, allowing the 2D CuSCN-based materials to display optical absorptions and emissions in the visible range. In addition, first-principles calculations reveal that the drastic change in the electronic levels is a result of the emergence of the Py ligand electronic states below the SCN states. This work demonstrates that the structural, electronic, and optical properties of 2D Cu-SCN networks can be systematically tailored through ligand modification. Band gap ; Polymer ; Materials science ; Coordination polymer ; Nanotechnology ; Optoelectronics ; Composite material Metal-Organic Frameworks: Synthesis and Applications ; Acoustic Wave Resonator Technologies ; Advanced ceramic materials synthesis
Authors: Inas Saad Mohammed | Mustafa Hatem Nafea | Raid S. Jawad | Diyar Abdelkarim | Hadeer Muthana Aljoubory
Source: Journal of Bioscience and Applied Research/Journal of Bioscience and Applied Research  (article, 2024-09-20)
Field: Materials Science — Materials Chemistry

Evaluation of the effect of green synthesis of Zinc oxide nanoparticles on Candida albicans The application of metal oxide nanoparticles, particularly zinc oxide, in medicine is essential, especially due to their physical and chemical characteristics and their antifungal potential. By the biological method, the zinc oxide nanoparticles were synthesized. This study aimed to investigate the in vitro activity generated by zinc oxide nanoparticles using a biological technique against Candida albicans in leukemia patients. The zinc oxide nanoparticles underwent characterization using Fourier transform infrared spectroscopy and XRD. The ability of the synthesized nanoparticles to inhibit human Candida albicans isolated from leukemia patients could be achieved by the Sabouraud Dextrose Agar method and differentiated using CHROM candida agar, germ tube test, and API Candida albicans. The antifungal activity of zinc oxide was investigated against Candida albicans. After assessing its susceptibility to several types of fungal antibiotics, thirty-three samples of Candida albicans developed resistance to fungal activity. Candida albicans inhibition zone diameters were 11, 12, 12, and 10 mm at zinc oxide nanoparticle concentrations of 400, 200, 100, and 50 mg/ml, respectively, while no inhibition zones occurred at low values of 25 mg/ml. Candida albicans ; Zinc ; Nanoparticle ; Chemistry ; Microbiology ; Nanotechnology ; Biology ; Materials science ; Organic chemistry Nanoparticles: synthesis and applications ; Diverse Scientific Research Studies
Authors: V. A. Milyutin | R. Bures | Mária Fáberová | F. Kromka | B. Kunca
Source: Heliyon (article, 2024-09-20)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Specific of mechanical alloying of solid-liquid binary system Fe-Ga and effect of different process control agents Mechanical alloying allows obtaining nonequilibrium structures in various systems, often possessing unique properties, including magnetic ones. Considering the unusual structural features of the magnetostrictive Fe-Ga alloy, this approach may be promising for this system. In this work, extensive experimental studies were carried out aimed at studying the features of mechanical alloying of Fe-Ga. The object of the study was the system Fe-20 wt% Ga in which disordered solid solution α-Fe(Ga) is formed. It was shown that high-intensity milling is an effective tool for mechanical alloying of solid-liquid binary system Fe-Ga, but a serious problem is a low powder recovery, less than 50 %. To solve this problem, various process control agents were tested. Their influence on powder recovery, process kinetics, particle size, carbon contamination, and magnetic properties was studied using a large set of techniques such as XRD, SEM, EDS, VSM, LIBS, and others. It has been shown that, based on a combination of factors, the optimal process control agent for this system is ethanol in an amount of 1 wt. Process (computing) ; Binary number ; Materials science ; Process engineering ; Metallurgy ; Chemical engineering ; Nanotechnology ; Engineering ; Computer science ; Mathematics Magnetic Properties and Applications ; Metallurgical and Alloy Processes ; Magnetic Properties of Alloys
Authors: Xin Li | San-Hong Yue | Zi-Yang Tan | Shu-Bo Liu | De-Xiang Luo | Yingjun Zhou | Xiao‐Wei Liang
Source: RSC Advances (article, 2024-01-01)
Field: Chemistry — Organic Chemistry

Catalytic asymmetric carbenoid α-C–H insertion of ether Significant advancements have been made in catalytic asymmetric α-C-H bond functionalization of ethers <i>via</i> carbenoid insertion over the past decade. Effective asymmetric catalytic systems, featuring a range of chiral metal catalysts, have been established for the enantioselective synthesis of diverse ether substrates. This has led to the generation of various enantioenriched, highly functionalized oxygen-containing structural motifs, facilitating their application in the asymmetric synthesis of bioactive natural products. Carbenoid ; Catalysis ; Ether ; Chemistry ; Silyl ether ; Medicinal chemistry ; Stereochemistry ; Organic chemistry ; Rhodium ; Silylation Cyclopropane Reaction Mechanisms ; Catalytic C–H Functionalization Methods ; Catalytic Cross-Coupling Reactions
Authors: Jingkang Chen | Xu Li | Xujie Xiao | Chengfei Zhu
Source: Corrosion Reviews (article, 2024-12-06)
Field: Materials Science — Materials Chemistry

Influence of corrosion inhibitors on aging mechanism of epoxy resin coatings for copper 62 alloy in simulated marine environment Abstract Aiming at the shortcoming that when applied to nonferrous copper 62 surfaces, epoxy coatings are prone to aging in marine environments. In order to extend the service life of copper 62 coatings in marine environments, methods of screening the corrosion inhibitor commonly used in copper 62 alloys and adding it to epoxy organic coatings have been investigated. Tafel polarization test and electrochemical impedance spectroscopy (EIS) were used to study the corrosion inhibition effect of different corrosion inhibitors on copper 62 alloy in simulated marine environment, and the influence of MBI on the damage process and water transport of epoxy coatings was studied by EIS. The results show that 2 mercaptobenzothiazole (MBT) has good corrosion inhibition on copper 62 alloy in marine environment. When the total mass fraction is 0.5 wt%, the corrosion suppression can reach 96.4 %. When MBT is added to the epoxy organic coating at 0.5 wt%, the diffusion coefficient of the coating is as low as 8.35 × 10 −11 cm 2 s −1 , and the failure time of the coating is extended to 1824 h. It has been shown that the addition of MBT can effectively improve the service life of copper 62 alloy/epoxy coatings in marine environments. Materials science ; Epoxy ; Copper ; Corrosion ; Alloy ; Mechanism (biology) ; Copper alloy ; Metallurgy ; Composite material Corrosion Behavior and Inhibition ; Concrete Corrosion and Durability ; Hydrogen embrittlement and corrosion behaviors in metals