jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Abdelbagi Osman | Fahd Rajab
Source: AIP Advances (article, 2023-06-01)
Field: Materials Science — Materials Chemistry

Exploring the dynamic growth of sugar crystals: A volume diffusion non-steady state model under variable conditions Observing the effect of temperature, concentration, and impurity on the crystal growth rate is accomplished by simulating the growth of sugar crystals. The volume diffusion growth model was used to examine the crystallization process and compare the effect of the three parameters on the growth of sugar crystals. The non-steady-state behavior of the process is examined using MATLAB simulation. A disturbance analysis of temperature, concentration, and impurity has been conducted to demonstrate their impact on the final crystal size of sugar. The findings show that temperature and impurities affect the final sugar crystal size. In addition, the size of crystals can be enhanced by increasing the concentration of sugar solution. Impurity ; Sugar ; Crystal growth ; Crystallization ; Diffusion ; Crystal (programming language) ; Materials science ; Growth rate ; Steady state (chemistry) ; Volume (thermodynamics) ; Thermodynamics ; Chemical physics ; Chemistry ; Analytical Chemistry (journal) ; Crystallography ; Chromatography ; Physical chemistry ; Mathematics ; Physics ; Organic chemistry Crystallization and Solubility Studies ; Freezing and Crystallization Processes ; Food Chemistry and Fat Analysis
Authors: Martyna Borysiak | E. Gabruś
Source: Chemical and Process Engineering New Frontiers (article, 2023-11-06)
Field: Chemistry — Analytical Chemistry

Adsorptive removal of cochineal red a dye from aqueous solutions using yeast This paper presents an experimental study on Cochineal Red A dye adsorptive removal by yeast. Batch equilibrium and kinetic tests were conducted in constant temperature of 30 C for the dye's initial concentration range of 0.02-0.50 g/L (pH = 3 and 10) and 0.02-0.35 g/L (pH = 7.6). The equilibrium was reached after 105-120 min. Yeast demonstrated the adsorption capacity of 10.16 mg/g for acidic environment (pH = 3) and slightly lower values (8.13 mg/g and 8.38 mg/g respectively) for neutral (pH = 7.6) and alkaline environment (pH = 10). The experimental equilibrium results were fitted with Langmuir, Freundlich, Sips and Toth isotherm models. Most of them (Freundlich model being the exception) were proven sufficient for the experimental data correlation. The adsorption kinetic studies showed that the pseudo-second order model fits better the experimental data than the pseudo-firstorder model. Results achieved from intra-particle diffusion model indicate that powdered yeast are a nonporous adsorbent. The percentage of solution discoloration reached a maximum value of 75% at pH = 3 for an initial dye concentration of 0.02 g/L. Aqueous solution ; Yeast ; Chemistry ; Chemical engineering ; Organic chemistry ; Engineering ; Biochemistry Dye analysis and toxicity
Authors: Antonio López‐López | José María Moreno‐Baquero | António Garrido
Source: Foods (article, 2023-06-07)
Field: Chemistry — Organic Chemistry

The Desalting Process for Table Olives and Its Effect on Their Physicochemical Characteristics and Nutrient Mineral Content The desalting process is critical for packaging table olives in brine with reduced NaCl or fortified mineral nutrients. In this study, the effect of desalting on the physicochemical characteristics and mineral content of green Manzanilla Spanish-style (plain and stuffed with pepper paste) and DOP <i>Aloreña de Málaga</i> table olives was investigated for the first time. The surface colour of the fruits turned slightly brownish, and the olives became somewhat softer. The lactic acid, the mineral macronutrients (mainly) and micronutrient contents decreased, while flesh moisture increased. The kinetic parameters of the minerals' losses depended on the presentation, with the estimated values for plain olives being the lowest (slowest desalting). Overall, the desalting process resulted in slight quality damage and a moderated decrease in the mineral concentration in the flesh, leading to some product degradation. This study provides quantitative information on these changes that may affect the commercial value of the final products and offers information for viable designs. Flesh ; Chemistry ; Food science ; Nutrient ; Brine ; Micronutrient ; Blanching ; Horticulture ; Biology Edible Oils Quality and Analysis ; Botanical Research and Applications ; Postharvest Quality and Shelf Life Management
Authors: Felix Bänsch | Jonas Schaub | Betül Sevindik | Samuel Behr | Julian Zander | Christoph Steinbeck | Achim Zielesny
Source: Journal of Cheminformatics (article, 2023-01-02)
Field: Materials Science — Materials Chemistry

MORTAR: a rich client application for in silico molecule fragmentation Developing and implementing computational algorithms for the extraction of specific substructures from molecular graphs (in silico molecule fragmentation) is an iterative process. It involves repeated sequences of implementing a rule set, applying it to relevant structural data, checking the results, and adjusting the rules. This requires a computational workflow with data import, fragmentation algorithm integration, and result visualisation. The described workflow is normally unavailable for a new algorithm and must be set up individually. This work presents an open Java rich client Graphical User Interface (GUI) application to support the development of new in silico molecule fragmentation algorithms and make them readily available upon release. The MORTAR (MOlecule fRagmenTAtion fRamework) application visualises fragmentation results of a set of molecules in various ways and provides basic analysis features. Fragmentation algorithms can be integrated and developed within MORTAR by using a specific wrapper class. In addition, fragmentation pipelines with any combination of the available fragmentation methods can be executed. Upon release, three fragmentation algorithms are already integrated: ErtlFunctionalGroupsFinder, Sugar Removal Utility, and Scaffold Generator. These algorithms, as well as all cheminformatics functionalities in MORTAR, are implemented based on the Chemistry Development Kit (CDK). Fragmentation (computing) ; In silico ; Mortar ; Computer science ; World Wide Web ; Chemistry ; Materials science ; Composite material ; Operating system Machine Learning in Materials Science ; Scientific Computing and Data Management ; Catalysis and Oxidation Reactions
Authors: Wafaa S. Ramadan | Maha Saber-Ayad | Ekram Saleh | Hajjaj H.M. Abdu-Allah | Abdel‐Nasser El‐Shorbagi | Varsha Menon | Hamadeh Tarazi | Mohammad H. Semreen | Nelson C. Soares | Shirin Hafezi | Thenmozhi Venkatakhalam | Samrein B. M. Ahmed | Osamu Kanie | Rifat Hamoudi | Raafat El‐Awady
Source: iScience (article, 2023-12-09)
Field: Chemistry — Organic Chemistry

Design, synthesis and mechanistic anticancer activity of new acetylated 5-aminosalicylate-thiazolinone hybrid derivatives The development of hybrid compounds has been widely considered as a promising strategy to circumvent the difficulties that emerge in cancer treatment. The well-established strategy of adding acetyl groups to certain drugs has been demonstrated to enhance their therapeutic efficacy. Based on our previous work, an approach of accommodating two chemical entities into a single structure was implemented to synthesize new acetylated hybrids (<b>HH32</b> and <b>HH33</b>) from 5-aminosalicylic acid and 4-thiazolinone derivatives. These acetylated hybrids showed potential anticancer activities and distinct metabolomic profile with antiproliferative properties. The <i>in-silico</i> molecular docking predicts a strong binding of <b>HH32</b> and <b>HH33</b> to cell cycle regulators, and transcriptomic analysis revealed DNA repair and cell cycle as the main targets of <b>HH33</b> compounds. These findings were validated using <i>in vitro</i> models. In conclusion, the pleiotropic biological effects of <b>HH32</b> and <b>HH33</b> compounds on cancer cells demonstrated a new avenue to develop more potent cancer therapies. Acetylation ; Chemistry ; Combinatorial chemistry ; Organic chemistry ; Biochemistry Synthesis and biological activity ; Click Chemistry and Applications ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Chengyang Yan | Xuanhao Mei | Xue Gong | Weilin Xu
Source: Industrial Chemistry and Materials (article, 2023-06-29)
Field: Materials Science — Materials Chemistry

Practical applications of total internal reflection fluorescence microscopy for nanocatalysis A ‘pocket guide’ to applications of total internal reflection fluorescence in the field of chemistry. Total internal reflection fluorescence microscope ; Total internal reflection ; Microscopy ; Fluorescence ; Fluorescence microscope ; Reflection (computer programming) ; Nanotechnology ; Optics ; Materials science ; Chemistry ; Physics ; Computer science Catalytic Processes in Materials Science ; Molecular Junctions and Nanostructures ; Quantum Dots Synthesis And Properties
Authors: Антон А. Шетнев | А. Д. Котов | Anna Kunichkina | Irina Proskurina | Sergey V. Baykov | М. К. Корсаков | Anél Petzer | Jacobus P. Petzer
Source: Molecular Diversity (article, 2023-03-19)
Field: Chemistry — Organic Chemistry

Monoamine oxidase inhibition properties of 2,1-benzisoxazole derivatives Monoamine oxidase (MAO) are flavoenzymes that metabolize neurotransmitter, dietary and xenobiotic amines to their corresponding aldehydes with the production of hydrogen peroxide. Two isoforms, MAO-A and MAO-B, are expressed in humans and mammals, and display different substrate and inhibitor specificities as well as different physiological roles. MAO inhibitors are of much therapeutic value and are used for the treatment of neuropsychiatric and neurodegenerative disorders such as depression, anxiety disorders, and Parkinson's disease. To discover MAO inhibitors with good potencies and interesting isoform specificities, the present study synthesized a series of 2,1-benzisoxazole (anthranil) derivatives and evaluated them as in vitro inhibitors of human MAO. The compounds were in most instances specific inhibitors of MAO-B with the most potent MAO-B inhibition observed for 7a (IC<sub>50</sub> = 0.017 µM) and 7b (IC<sub>50</sub> = 0.098 µM). The most potent MAO-A inhibition was observed for 3l (IC<sub>50</sub> = 5.35 µM) and 5 (IC<sub>50</sub> = 3.29 µM). It is interesting to note that 3-(2-aminoethoxy)-1,2-benzisoxazole derivatives, the 1,2-benzisoxazole, zonisamide, as well as the isoxazole compound, leflunomide, have been described as MAO inhibitors. This is however the first report of MAO inhibition by derivatives of the 2,1-benzisoxazole structural isomer. Monoamine oxidase ; Chemistry ; Combinatorial chemistry ; Monoamine oxidase B ; Monoamine neurotransmitter ; Pharmacology ; Stereochemistry ; Biochemistry ; Enzyme ; Serotonin ; Medicine ; Receptor Synthesis and Biological Evaluation ; Radical Photochemical Reactions ; Click Chemistry and Applications
Authors: Natalie C. Dwulet | Zeinab Chahine | Karine G. Le Roch | Christopher D. Vanderwal
Source: Journal of the American Chemical Society (article, 2023-02-02)
Field: Chemistry — Organic Chemistry

An Enantiospecific Synthesis of Isoneoamphilectane Confirms Its Strained Tricyclic Structure We describe a total synthesis of the rare isocyanoterpene natural product isoneoamphilectane and two of its unnatural diastereomers. The significantly strained ring system of the reported natural product─along with a hypothesis about a biosynthetic relationship to related family members─inspired us to consider a potential misassignment in the structure's relative configuration. As a result, we initially targeted two less strained, more accessible, stereoisomers of the reported natural product. When these compounds failed to exhibit spectroscopic data that matched those of isoneoamphilectane, we embarked on a synthesis of the originally proposed strained structure via an approach that hinged on a challenging <i>cis</i>-to-<i>trans</i> decalone epimerization. Ultimately, we implemented a novel cyclic sulfite pinacol-type rearrangement to generate the strained ring system. Additional features of this work include the application of a stereocontrolled Mukaiyama-Michael addition of an acyclic silylketene acetal, an unusual intramolecular alkoxide-mediated regioselective elimination, and an HAT-mediated alkene hydroazidation to forge the C-N bond of the tertiary isonitrile. Throughout this work, our synthetic planning was heavily guided by computational analyses to inform on key issues of stereochemical control. Chemistry ; Natural product ; Stereochemistry ; Intramolecular force ; Regioselectivity ; Epimer ; Alkoxide ; Ring (chemistry) ; Acetal ; Diastereomer ; Total synthesis ; Pinacol ; Combinatorial chemistry ; Organic chemistry ; Catalysis Synthesis and Catalytic Reactions ; Asymmetric Synthesis and Catalysis ; Synthetic Organic Chemistry Methods
Authors: Ľudmila Balážová | Tomáš Wolaschka | Simona Rohaľová | Nina Daneu | Martin Stahorský | Aneta Salayová | Ľudmila Tkáčiková | Jarmila Eftimová
Source: Life (article, 2023-02-17)
Field: Materials Science — Materials Chemistry

In Situ Gel with Silver Nanoparticles Prepared Using Agrimonia eupatoria L. Shows Antibacterial Activity Silver nanoparticles (Ag NPs) with antibacterial activity can be prepared in different ways. In our case, we used ecological green synthesis with <i>Agrimonia eupatoria</i> L. The plant extract was used with Ag NPs for the first time to prepare termosensitive in situ gels (ISGs). Such gels are used to heal human or animal skin and mucous membranes, as they can change from a liquid to solid state after application. Ag NPs were characterized with various techniques (FTIR, TEM, size distribution, zeta potential) and their antibacterial activity was tested against <i>Staphylococcus aureus</i> and <i>Escherichia coli</i>. In accordance with the TEM data, we prepared monodispersed spherical Ag NPs with an average size of about 20 nm. Organic active compounds from <i>Agrimonia eupatoria</i> L. were found on their surfaces using FTIR spectroscopy. Surprisingly, only the in situ gel with Ag NPs showed antibacterial activity against <i>Escherichia coli</i>, while Ag NPs alone did not. Ag NPs prepared via green synthesis using plants with medicinal properties and incorporated into ISGs have great potential for wound healing due to the antibacterial activity of Ag NPs and the dermatological activity of organic substances from plants. Antibacterial activity ; Zeta potential ; Nuclear chemistry ; Fourier transform infrared spectroscopy ; Silver nanoparticle ; Staphylococcus aureus ; Nanoparticle ; In situ ; Escherichia coli ; Chemistry ; Antibacterial agent ; Materials science ; Bacteria ; Nanotechnology ; Organic chemistry ; Chemical engineering ; Biochemistry ; Antibiotics ; Biology Nanoparticles: synthesis and applications ; Bee Products Chemical Analysis ; Skin Protection and Aging
Authors: Samantha M. Meyer | Toru Tanaka | Amirhossein Taghavi | Jared T. Baisden | Maison Grefe | Matthew D. Disney
Source: ACS Chemical Biology (article, 2023-10-23)
Field: Chemistry — Organic Chemistry

Optimization of a Protein-Targeted Medicine into an RNA-Specific Small Molecule Protein-targeted small molecule medicines often bind RNAs and affect RNA-mediated pathways in cells. Historically, small molecule engagement and modulation of RNA have not been considered in medicine development; however, RNA should be considered both a potential on- and off-target. Kinase inhibitors have emecrged as common RNA binders with dovitinib, a classic receptor tyrosine kinase (RTK) inhibitor, inhibiting RTKs and the biogenesis of oncogenic microRNA-21 through direct engagement. In this study, we use knowledge of the molecular recognition of both protein and RNA targets by dovitinib to design molecules that specifically inhibit the RNA target but lack activity against canonical protein targets in cells. As it is now becoming apparent that RNA can be both an on- and off-target for small molecule medicines, this study lays a foundation to use design principles to maximize desired compound activity while minimizing off-target effects. RNA ; Small molecule ; microRNA ; Cell biology ; Computational biology ; RNA-binding protein ; Biogenesis ; Biology ; Receptor tyrosine kinase ; Biochemistry ; Chemistry ; Kinase ; Gene Quinazolinone synthesis and applications ; Cytokine Signaling Pathways and Interactions ; RNA modifications and cancer
Authors: Mosaed S. Alhumaimess | Obaid F. Aldosari | Almaha N. Alqhobisi | Laila M. Alhaidari | Afnan Altwala | Linah A. Alzarea | Hassan M.A. Hassan
Source: Nanomaterials (article, 2023-03-09)
Field: Chemistry — Organic Chemistry

A Facile Approach of Fabricating Bifunctional Catalysts for Redox Applications by Uniformly Immobilized Metallic Nanoparticles on NiCr LDH This study discloses the development of NiCr LDH, Ag@NiCr LDH, and Pd@NiCr LDH bifunction catalysts using a hydrothermal coprecipitation method followed by sol immobilization of metallic nanoparticles. The structures and morphologies of the synthesized nanocomposites were analyzed using FTIR, XRD, XPS, BET, FESEM-EDX, and HRTEM. The catalytic effectiveness of the samples was evaluated by tracking the progression of NaBH<sub>4</sub>-mediated nitrobenzene (NB) reduction to aniline and CO oxidation using UV-visible spectrophotometry and an infrared gas analyzer, respectively. Pd@NiCr LDH displayed much higher performance for both reactions than the bare NiCr LDH. The catalyst Pd@NiCr LDH showed robust catalytic activity in both the oxidation of carbon monoxide (T<sub>50%</sub> (136.1 °C) and T<sub>100%</sub> (200.2 °C)) and NaBH<sub>4</sub>-mediated nitrobenzene reduction (98.7% conversion and 0.365 min<sup>-1</sup> rate constant). The results disclose that the Ni<sup>2+</sup>@ Cr<sup>3+</sup>/Cr<sup>6+</sup> @Pd° ion pairs inside the LDH act as a charge transfer center and hence significantly enhance the catalytic performance. As a result, this research offers the novel NiCr LDH catalyst as a bifunctional catalyst for air depollution control and the organic transformation process. Catalysis ; Coprecipitation ; Nichrome ; Nitrobenzene ; Materials science ; Bifunctional ; Nanoparticle ; High-resolution transmission electron microscopy ; Bimetallic strip ; Nuclear chemistry ; Inorganic chemistry ; Chemistry ; Nanotechnology ; Metallurgy ; Organic chemistry ; Transmission electron microscopy Nanomaterials for catalytic reactions ; Catalytic Processes in Materials Science ; Advanced Photocatalysis Techniques
Authors: Luciano Atzori | Maria Giorgia Cutrufello | Daniela Meloni | Fausto Secci | Carla Cannas | Elisabetta Rombi
Source: International Journal of Hydrogen Energy (article, 2023-04-21)
Field: Materials Science — Materials Chemistry

Soft-templated NiO–CeO2 mixed oxides for biogas upgrading by direct CO2 methanation The catalytic performance in the direct CO2 methanation of a model biogas is investigated on NiO–CeO2 nanostructured mixed oxides synthesized by the soft-template procedure with different Ni/Ce molar ratios. The samples are thoroughly characterized by means of ICP-AES, XRD, TEM and HR-TEM, N2 physisorption at −196 °C, and H2-TPR. They result to be constituted of CeO2 rounded nanocrystals and of polycrystalline needle-like NiO particles. After a H2-treatment at 400 °C for 1 h, the surface basic properties and the metal surface area are also assessed using CO2 adsorption microcalorimetry and H2-pulse chemisorption measurements, respectively. At increasing Ni content the Ni0 surface area increases, while the opposite occurs for the number of basic sites. Using a CO2/CH4/H2 feed, at 11,000 cm3 h−1 gcat−1, CO2 conversions in the 83–89 mol% range and methane selectivities >99.5 mol% are reached at 275 °C and atmospheric pressure, highlighting the very good performances of the investigated catalysts. Methanation ; Physisorption ; Non-blocking I/O ; Catalysis ; Chemisorption ; Biogas ; Crystallite ; Materials science ; Adsorption ; Methane ; Chemical engineering ; Inorganic chemistry ; Chemistry ; Metallurgy ; Physical chemistry ; Waste management ; Organic chemistry Catalytic Processes in Materials Science ; Catalysts for Methane Reforming ; Catalysis and Oxidation Reactions
Authors: Shan Zhong-De | ZHOU Zhengxi | Zheng Sun | Huang Hao | Liu Yang
Source: Journal of Mechanical Engineering (article, 2023-01-01)
Field: Materials Science — General Materials Science

Research of 3D Advanced Aerospace Composite Preforms Forming Technology and Equipment 摘要： 面向国家航空航天高端装备对先进复合材料的重大需求，着眼于高性能复合材料构件三维预制体成形技术与装备基础研究，例举先进复合材料三维预制体成形技术及装备在航空航天领域的应用情况，分析典型三维预制体成形技术的基本原理，介绍国内外先进复合材料研究机构在三维预制体成形装备研制方面的进展，提炼现阶段三维预制体成形技术及装备面临的重难点问题，并对先进复合材料三维预制体成形技术及装备的发展提出建议和展望。为先进复合材料三维预制体成形技术的进一步发展总结旧经验，提供新思路，使之更好地助力祖国航空航天高端装备研发。 Aerospace ; Composite number ; Manufacturing engineering ; Engineering ; Aerospace engineering ; Materials science ; Mechanical engineering ; Composite material Material Properties and Applications ; Engineering Technology and Methodologies ; Manufacturing Process and Optimization
Authors: Xi Zhu
Source: Precision Chemistry (review, 2023-06-14)
Field: Materials Science — Materials Chemistry

Toward the Uniform of Chemical Theory, Simulation, and Experiments in Metaverse Technology In recent years, with the continuous development of artificial intelligence (AI) technology, the digital process in chemistry has also changed with each passing day. However, the current digitalization of chemistry mainly uses AI technology to assist some scientific research related to computational chemistry, such as molecular design, catalyst design, reaction route design, etc. There is still no clear digital route to connect with experimental chemistry; digitization in experimental and theoretical chemistry is still in its infancy. This work sorts out some of the main references and logic of the digitalization of experimental chemistry. It puts forward a central point: in a truly digital world, there is no boundary between chemical experiments, theory, and calculation. The Mateverse platform based on Metaverse technology makes all of this possible, primarily through a digital process assisted by human researchers, which will significantly change the research paradigm of chemistry. Metaverse is a technology that should not be ignored for the future development of chemistry, which is impelled by the merged data from experiments, simulations, and theory. Digitization ; Computer science ; Process (computing) ; Metaverse ; Chemistry ; Data science ; Nanotechnology ; Human–computer interaction ; Virtual reality ; Materials science Machine Learning in Materials Science ; Innovative Microfluidic and Catalytic Techniques Innovation
Authors: Yonglin Lai | Binbin Yuan | Lutz Ackermann | Magnus J. Johansson
Source: Chemistry - A European Journal (article, 2023-09-22)
Field: Chemistry — Organic Chemistry

Ruthenium‐Catalyzed Aminocarbonylation with Isocyanates Through Weak Coordinating Groups Introducing amide functional groups under mild conditions has growing importance owing to the prevalence of such moiety in biologically active molecules. Herein, we disclose a mild protocol for the directed ruthenium-catalyzed C-H aminocarbonylation with isocyanates as the amidating agents developed through high-throughput experimentation (HTE). The redox-neutral and base-free reaction is guided by weakly Lewis basic functional groups, including anilides, lactams and carbamates to access anthranilamide derivatives. The synthetic utility of this transformation is reflected by large-scale synthesis and late-stage functionalization. Moiety ; Amide ; Ruthenium ; Chemistry ; Catalysis ; Combinatorial chemistry ; Functional group ; Lewis acids and bases ; Surface modification ; Molecule ; Organic chemistry Catalytic C–H Functionalization Methods ; Synthesis and Catalytic Reactions ; Asymmetric Hydrogenation and Catalysis