jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Povilas Kavaliauskas | Birutė Sapijanskaitė-Banevič | Birutė Grybaitė | Eglė Mickevičiūtė | Kazimieras Anusevičius | Andrew Garcia | Ethan Naing | Rūta Petraitienė | Vidmantas Petraitis | Ramunė Grigalevičiūtė | Vytautas Mickevičius
Source: Applied Sciences (article, 2024-12-17)
Field: Chemistry — Organic Chemistry

Synthesis and In Vitro Anticancer Activity of Pyrrolidone Derivatives Bearing 3,4,5-Trimethoxyphenyl Moiety as a Promising Anticancer Scaffold A series of 5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxylic acid derivatives–hydrazones, N-ethylhydrazones, pyrrole, pyrazole, oxadiazole, and triazole were synthesized and evaluated for their anticancer activity using human A549 pulmonary epithelial cells (ATCC CCl-185). The in vitro viability inhibitory effects of the compounds were assessed using the MTT assay. The characterization of the anticancer activity of the synthesized compounds showed that the incorporation of 1,3,4-oxadiazolethione and 4-aminotriazolethione rings into the molecular structures obviously enhances the anticancer activity against human A549 lung epithelial cells, reducing their viability to 28.0% and 29.6%, respectively. The anticancer activity of these azole derivatives was significantly higher than that of cytarabine. Further studies are needed to better optimize 5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxylic acid derivatives and enhance their in vitro anticancer activity. Chemistry ; Scaffold ; Moiety ; Anticancer drug ; In vitro ; Combinatorial chemistry ; Pharmacology ; Stereochemistry ; Biochemistry ; Biology ; Medicine ; Drug ; Biomedical engineering Synthesis and biological activity ; Synthesis and Biological Activity ; Cancer therapeutics and mechanisms
Authors: Igor Taranenko | Tetiana Kupriianova
Source: Technology audit and production reserves (article, 2024-02-29)
Field: Materials Science — General Materials Science

Exploring the possibility of undesirable manufacturing heritage reduction in parts made of composites and their joints The object of the research is the possibility of improving the quality of parts made of composites (CM) by means of pre-polymerization treatment of the wet package with intensive pulse loading. The existing technologies for forming parts from CM involve the compaction of the collected impregnated package of reinforcement layers and their subsequent polymerization under the influence of pressure and temperature. As a result of this technology, residual thermal and shrinkage stresses occur in the composite package, which lead to undesirable spatial deformations of profile parts, a violation of monolithicity in the areas of the connection of the composite and metal ends. Using the example of an angular composite profile with a profile with doubler on one of the caps, the residual stress calculation is given and the method of choosing rational angles for stacking the reinforcing material is demonstrated in order to reduce the amount of residual thermal stresses that arise in the composite during its polymerization. The dependence of the twisting parameter of a long-dimensional composite profile of constant cross-section along its axis on the modulus of elasticity and the coefficient of linear temperature expansion is plotted. The work explains the mechanism of the emergence of such harmful technological heredity. The value of the residual deformations was estimated. Based on the analysis of the impregnation process of dry reinforcing material with a binder, the task of increasing the maximum contact area of the binder with fibers is formulated and a possible method of its increase is analyzed. Thus, using the model of capillaries between the fibers of the composite, it is concluded that it is necessary to apply additional pressure to the binder for its deeper advancement between the fibers. Using a synergistic method of combining knowledge from various branches of industry and based on experimental data, a process of pre-polymerization loading of the impregnated package with intense impulse loading (shock waves) is proposed. This process greatly improves the quality of parts of the units produced. Materials science ; Composite material ; Residual stress ; Composite number ; Thermal expansion ; Shrinkage Material Properties and Applications ; Engineering Technology and Methodologies ; Polymer Science and Applications
Authors: Hak‐Joon Sung | Seung Eun Yu | Ju-Eun Kim | Dae‐Hyun Kim | Sewoom Baek | Suji Park | Seyong Chung
Source: Research Square (preprint, 2024-01-12)
Field: Materials Science — Biomaterials

Intercellular aspirin hand-over with dual therapies by liposome-loaded monocytes Abstract Cell-cell communication serves as a foundation concept of intercellular therapeutic hand-over. Despite the commonsense level of understanding, no clear projection has been made to prove the mechanism. Here, the hand-over of aspirin-liposomes from monocytes to inflamed cells is validated under high-resolution time series of 3D imaging in vitro with in vivo confirmation. As a significant value, caveolin is identified to play a major role in mediating the hand-over using cell receptors by super-resolution microscopy, which is induced by the overexpression of caveolin upon inflammation. When aspirin-liposomes are loaded to splenic monocytes, they naturally target inflamed sites efficiently because the spleen is a major site of liposomal clearance from the body in addition to monocyte residence to leave towards inflammatory signals. The delivery efficiency and anti-inflammatory effects of hand-over through intravenous injection are superior to oral injection of soluble aspirin as confirmed in the ischemic hindlimb and fatty liver of mice (targeted therapy). These results are also agreed by the anti-platelet effect in mouse blood over 7 days (prolonged therapy), and the combination of these therapeutic actions effectively rescues atherosclerotic carotid artery of mouse. This study proves the working mechanism of hand-over, suggesting a translational strategy to improve intercellular delivery. Liposome ; Aspirin ; Intracellular ; Dual (grammatical number) ; Pharmacology ; Medicine ; Chemistry ; Cell biology ; Biology ; Internal medicine ; Biochemistry ; Philosophy Nanoparticle-Based Drug Delivery ; Nanoplatforms for cancer theranostics ; RNA Interference and Gene Delivery
Authors: Abdou Khadre Cissé | Néhou Diouf | Coumba Faye | Ibrahima Sarr | Souleymane Sambou | Aynina Cissé | Baba Sidibé | Arame Ndiaye | El Hadji Tombé Bodian | Diène Diégane Thiaré | Atanasse Coly
Source: Asian Journal of Chemical Sciences (article, 2024-11-28)
Field: Chemistry — Organic Chemistry

Enhanced Solubilisation of Insecticide Phosalone by Using Anionic and Cationic Surfactants in Aqueous Solution by Micellisation The objective of this study is to enhance the solubility of the insecticide phosalone in aqueous solution through micellisation. The cationic cetyltrimethylammonium chloride (CTAC) and the anionic sodium dodecyl sulfate (SDS) surfactants were used. The study employs a conductometric methodology to examine the interactions between the insecticide and the surfactant. The critical micellar concentration (CMC) and degree of counterions dissociation (α) of the surfactants were obtained at varying concentrations (0 to 3 µM) of the insecticide phosalone and temperatures between 301.15 and 321.15 K. In all cases, both parameters (CMC and α) demonstrated a decline in line with the increase in insecticide concentration and temperature. The thermodynamic parameters were calculated using the CMC versus temperature data. A positive value of ΔH° indicates that the micellisation process is endothermic. The negative values of ΔG° as a function of insecticide concentration and temperature demonstrate that the micellisation process is thermodynamically favorable and that the insecticide solubilises in the micelle core. The results of this study demonstrate that it is possible to solubilise a poorly soluble organic molecule by micellisation using conductivity alone, which is a valuable finding. Chemistry ; Aqueous solution ; Phosalone ; Micelle ; Critical micelle concentration ; Pulmonary surfactant ; Hydrophobe ; Sodium dodecyl sulfate ; Chromatography ; Organic chemistry ; Pesticide Surfactants and Colloidal Systems ; Pesticide and Herbicide Environmental Studies ; Protein Interaction Studies and Fluorescence Analysis
Authors: Yuriy Tsapko | Аleksii Tsapko | Ruslan Likhnyovskyi | Maryna Sukhanevych | Oksana Slutska | Natalia Lialina | Olga Bondarenko
Source: Eastern-European Journal of Enterprise Technologies (article, 2024-04-30)
Field: Chemistry — Organic Chemistry

Identifying the regularities of n-heptane flame inhibition by inorganic compounds The task related to using inorganic compounds for extinguishing flames is to enable their inhibitory capacity during operation within wide limits. Therefore, the object of the current research was aqueous solutions of inorganic salts, on which the effectiveness of inhibitory properties during interaction with n-heptane flame was established. It has been proven that increasing the mass flow rate of water by 1.5 mg/s reduces the intensity of OH-radicals radiation from 70 % to 30 % and lowers the flame temperature by 90 °C. However, it was found that when potassium salts are given, the intensity of OH-radicals radiation decreases by more than 6 times, potassium chloride and sulfate reduce the intensity of OH-radicals radiation by more than 2.8 times. Among ammonium salts, salts of dihydrogen phosphate and ammonium hydrogen phosphate reduce the relative intensity of radiation of OH radicals by more than 1.3 times. Sodium salts include nitrates and sodium chloride, which reduce the relative radiation intensity of OH radicals by more than 1.6 times. This is manifested, first of all, in the enrichment of the combustible environment with fuel. When determining the flame temperature of flammable liquids, it was established that n-heptane has the most stable and highest flame temperature, which is 1768 °C. When adding inorganic compounds to the flame of n-heptane, nitrate salt, and potassium chloride, the flame temperature increased by less than 20 °C. However, ammonium salts increased the flame temperature to over 140 °C, despite the presence of water. The practical significance is that the results were taken into account during the design and development of extinguishing agents for extinguishing fires. Therefore, there are reasons to assert the possibility of regulating flame extinguishing processes by using inorganic compounds capable of inhibiting active flame radicals Heptane ; Chemistry ; Environmental chemistry ; Organic chemistry ; Chromatography Chemical Thermodynamics and Molecular Structure ; Environmental and Industrial Safety
Authors: AKA Masillamani | K. G. Sabarinathan | M. Gomathy | K Kumutha | M Prasanthrajan | J. Kannan | P Aishwarya
Source: Plant Science Today (review, 2024-12-25)
Field: Materials Science — Biomaterials

Sustainable encapsulation of bio-active agents and microorganisms in electrospun nanofibers: A comprehensive review Nanotechnology is a technological discipline focused on the design, fabrication, and utilization of structures, systems, and devices through the manipulation of atoms and molecules at the nanoscale. A significant advancement in this field is the development of a nanocarrier system for microbe encapsulation using electrospun nanofibers. These nanofibers, characterized by their diameters in the nanometric range, are produced through nanotechnology. The electrospinning technique is a versatile method that fabricates these nanofibers from polymer solutions, including polyvinyl alcohol, polyvinyl pyrrolidone, polyethylene oxide, polyethylene glycol, and chitosan, using high voltage. Nanofibers play a crucial role in various fields, including environmental remediation, medicine, agriculture, and textiles. Beneficial microorganisms are microbial cells that aid crops by protecting them from pathogens, supplying essential nutrients, and alleviating both biotic and abiotic stresses. Several techniques have been developed to encapsulate microorganisms within nanofibers, with electrospinning being the most widely applied method. This technique effectively traps microbial cells while preserving their viability for extended periods without causing harm. Microorganisms such as bacteria, fungi, and viruses, as well as fertilizers, pesticides, and growth hormones, can be successfully encapsulated within nanofibers. This review provides a comprehensive overview of nanofibers, including their characterization, the polymers utilized (such as chitosan, polyvinyl alcohol (PVA), polyethylene oxide (PEO), polyethylene glycol (PEG), and alginate), and the electrospinning process with its variations. It also discusses techniques for encapsulating microbial cells within nanofibers and their applications in agriculture in the current context. Nanofiber ; Electrospinning ; Materials science ; Nanotechnology ; Polyvinyl alcohol ; Polyethylene glycol ; Polymer ; Chemistry ; Composite material ; Organic chemistry Electrospun Nanofibers in Biomedical Applications
Authors: Valerii Bilous | E.L. Vrzhyzhevskyi | В.А. Костін | T.G. Taranova | Volodymyr Zvorykin | C. O. Zvorykin
Source: Eastern-European Journal of Enterprise Technologies (article, 2024-08-30)
Field: Materials Science — Materials Chemistry

Influence of heat treatment on the structure and mechanical properties of pseudo α-titanium alloy in a welded joint The object of this study was the weld material of a new Ti-6.1Al-6.0Zr-6.3Sn-3.2Mo-1.1Nb-1.2Si alloy, which was obtained by electron beam welding. Electron beam welding (EBW) provides rapid melting and cooling with crystallization under significant temperature gradients. For the pseudo α-titanium alloy, this leads to the appearance of significant residual stresses in the joint and determines the specificity of the dispersion decay of the β-phase. Residual stresses are reduced by preliminary heating, removed by heat treatment. Such processing exerts a critical influence on the formation of the structure and phase composition of the weld and the zone of thermal influence of the electron beam; it can form macro defects, undesirable phases, and structural states. The conditions of heat treatment have been determined to bring the welded joint from complex alloyed pseudo α-titanium alloy to the required level of mechanical characteristics. The structure, phase morphology, elemental composition, and mechanical characteristics of welded joints without additional heat treatment have been compared, with preliminary local heating of 400 °C, with additional post-weld local annealing at ТТ=750 °С, tT=4 minutes and sequential annealing in the furnace at ТТ=850 °C, tT=60 minutes. It has been established that a full cycle of heat treatment of a welded joint provides the highest characteristics of strength and plasticity, but local heat treatment also makes it possible to obtain a defect-free joint with satisfactory characteristics for less responsible products. It is shown how heat treatment of pseudo α-titanium alloy makes it possible to get rid of unwanted phase formations (Zr,Ti)5Si3Al and transform them into (Zr,Ti,Nb,Mo)3SiAl. The results are promising for use in the production of aircraft engine parts Joint (building) ; Welding ; Titanium alloy ; Materials science ; Alloy ; Metallurgy ; Titanium ; Composite material ; Structural engineering ; Engineering Titanium Alloys Microstructure and Properties ; Advanced Welding Techniques Analysis ; Welding Techniques and Residual Stresses
Authors: Bokyung Sung | Dongwook Hwang | Ahrum Baek | Byeong Woo Yang | Sangyun Lee | Jang‐Woo Park | Eunji Kim | Minsup Kim | Eunshil Lee | Yongmin Chang
Source: Antioxidants (article, 2024-02-05)
Field: Materials Science — Materials Chemistry

Gadolinium-Based Magnetic Resonance Theranostic Agent with Gallic Acid as an Anti-Neuroinflammatory and Antioxidant Agent Studies in the field have actively pursued the incorporation of diverse biological functionalities into gadolinium-based contrast agents, aiming at the amalgamation of MRI imaging and therapeutic capabilities. In this research, we present the development of Gd-Ga, an anti-neuroinflammatory MR contrast agent strategically designed to target inflammatory mediators for comprehensive imaging diagnosis and targeted lesion treatment. Gd-Ga is a gadolinium complex composed of 1,4,7-tris(carboxymethylaza)cyclododecane-10-azaacetylamide (DO3A) conjugated with gallic acid (3,4,5-trihydroxybenzoic acid). Upon intravenous administration in LPS-induced mouse models, Gd-Ga demonstrated a remarkable three-fold increase in signal-to-noise (SNR) variation compared to Gd-DOTA, particularly evident in both the cortex and hippocampus 30 min post-MR monitoring. In-depth investigations, both in vitro and in vivo, into the anti-neuroinflammatory properties of Gd-Ga revealed significantly reduced protein expression levels of pro-inflammatory mediators compared to the LPS group. The alignment between in silico predictions and phantom studies indicates that Gd-Ga acts as an anti-neuroinflammatory agent by directly binding to MD2. Additionally, the robust antioxidant activity of Gd-Ga was confirmed by its effective scavenging of NO and ROS. Our collective findings emphasize the immense potential of this theranostic complex, where a polyphenol serves as an anti-inflammatory drug, presenting an exceptionally efficient platform for the diagnosis and treatment of neuroinflammation. Neuroinflammation ; Gadolinium ; In vivo ; Antioxidant ; Gallic acid ; MRI contrast agent ; Pharmacology ; Chemistry ; Magnetic resonance imaging ; Medicine ; Biochemistry ; Inflammation ; Immunology ; Biology ; Radiology ; Organic chemistry ; Biotechnology Lanthanide and Transition Metal Complexes ; Migraine and Headache Studies ; Alzheimer's disease research and treatments
Authors: Xiaojian Chen | C. C. Liao | Yanhui Gu | Yafei Li | Jinlan Wang | Yi Chen | Masaru Kitsuregawa
Source: Proceedings of the AAAI Conference on Artificial Intelligence (article, 2024-03-24)
Field: Chemistry — Physical and Theoretical Chemistry

MapLE: Matching Molecular Analogues Promptly with Low Computational Resources by Multi-Metrics Evaluation (Student Abstract) Matching molecular analogues is a computational chemistry and bioinformatics research issue which is used to identify molecules that are structurally or functionally similar to a target molecule. Recent studies on matching analogous molecules have predominantly concentrated on enhancing effectiveness, often sidelining computational efficiency, particularly in contexts of low computational resources. This oversight poses challenges in many real applications (e.g., drug discovery, catalyst generation and so forth). To tackle this issue, we propose a general strategy named MapLE, aiming to promptly match analogous molecules with low computational resources by multi-metrics evaluation. Experimental evaluation conducted on a public biomolecular dataset validates the excellent and efficient performance of the proposed strategy. Maple ; Matching (statistics) ; Computer science ; Theoretical computer science ; Mathematics ; Biology ; Statistics ; Botany Various Chemistry Research Topics
Authors: Adel Sarsenova | Jamilyam Ismailova | A.A. ISMAILOV | Dinara Delikesheva | Aigerim Kaidar
Source: Eastern-European Journal of Enterprise Technologies (article, 2024-06-28)
Field: Chemistry — Analytical Chemistry

Development of predictive model for determination of paraffin deposition in Kazakh crude oil Kazakhstan's crude oil contains significant amounts of heavy hydrocarbons that solidify as wax at lower temperatures, leading to reduced flow rates and potential blockages in pipelines. Paraffin, a substantial component of crude oil, crystallizes below its pour point, posing challenges for maintaining efficient crude oil transportation. Addressing wax deposition is essential for optimizing oil flow and meeting global energy demand. This article presents an innovative method for forecasting paraffin deposition in Kazakh crude oil, using its chemical composition and thermobaric conditions. The methodology encompassed data analysis, ASTM-standard laboratory tests, and computations employing modified equations for fusion properties calculation. Outcomes comprise computed temperatures, enthalpy, and heat capacity related to melting, along with revised correlations for melting and pour points specific to Kazakh crude oils. The melting point correlation was modified to fit the properties of Kazakh crude oils, resulting in standard deviation of 0.55 %. Computed pour points for hydrocarbons improved by 17 % respectively. As a result of the research a novel software tool was developed and evaluated, highlighting the project’s contribution in providing an adjusted thermodynamic model for paraffin deposition forecasting. Comparisons between the developed software, PVTSim, and field data showed the wax appearance temperature (WAT) predictions closely aligned, with 0.74 % of error. This numerical tool shows potential in predicting wax deposition, thus aiding in the planning of oil production and refining processes in Kazakhstan. The importance of this work extends to its potential economic impact on companies and the nation, as well as its environmental benefits by facilitating eco-friendly planning of oil production facilities. Future research could expand on these findings to further enhance predictive models of paraffin precipitation across diverse conditions Kazakh ; Wax ; Deposition (geology) ; Refining (metallurgy) ; Petroleum engineering ; Melting point ; Crude oil ; Environmental science ; Pour point ; Paraffin wax ; Work (physics) ; Oil field ; Furfural ; Process engineering ; Chemistry ; Materials science ; Geology ; Metallurgy ; Engineering ; Mechanical engineering ; Composite material ; Organic chemistry Petroleum Processing and Analysis ; Global Energy and Sustainability Research ; Phase Equilibria and Thermodynamics
Authors: Manijeh Tozihi | Hamed Bahrami | Masoumeh Garmabdashti
Source: Heliyon (article, 2024-10-30)
Field: Chemistry — Spectroscopy

Thermal decomposition and atmospheric pressure chemical ionization of alanine using ion mobility spectrometry and computational study This study investigates the impact of thermal decomposition on the ion mobility spectrum of L-alanine using ion mobility spectrometry (IMS) and computational methods. By employing a post-injection delay system, we examined the evolution of ion peaks corresponding to thermal decomposition products and their interaction with protonated alanine. Experimental results revealed that the observed ion mobility spectra predominantly feature protonated isomers and adduct ions. Computational analysis using Density Functional Theory (DFT) predicted the thermodynamically favored structures and stabilities of these products. Findings indicate that protonation at the nitrogen site in alanine is more stable than at the oxygen site, and observed peaks correspond to protonated isomers and adducts formed with ammonium ions. Further investigations showed that thermal decomposition of alanine generates ammonia, contributing to the formation of new adduct ions. This research provides new insights into the behavior of amino acids under thermal conditions with implications for analytical chemistry and biochemistry. Atmospheric-pressure chemical ionization ; Mass spectrometry ; Ion-mobility spectrometry ; Atmospheric pressure ; Thermal decomposition ; Chemistry ; Ionization ; Analytical Chemistry (journal) ; Ion ; Decomposition ; Chemical ionization ; Environmental chemistry ; Chromatography ; Organic chemistry ; Physics ; Meteorology Mass Spectrometry Techniques and Applications ; Analytical Chemistry and Chromatography ; Advanced Chemical Sensor Technologies