jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Mutashar Jaddoa Jiheel
Source: Indian Journal of Forensic Medicine & Toxicology (article, 2020-10-07)
Field: Chemistry — Organic Chemistry

The Effect of 2-Thioxo Imidazolidin-4-Ones (2- Thiohydantion) on Anticancer Activity: An in Vitro Study Background and Purpose: Cancer is one of the most common factors of death in society today. Despitemuch research into cancer and its treatment, it is still one of the greatest health problems. The biggestobstacle to cancer treatment is that they are inherently resistant to chemotherapy or become drug resistantduring treatment. For this reason, researchers around the world have made great efforts to identify newnatural or synthetic compounds with anticancer properties. So the aim of this study is to find out the effectof 2-Thioxo imidazolidin-4-ones (2-Thiohydantion) on anticancer activity.Materials and Methods: Imidazoles are compounds that have antibacterial, antifungal and antitumorproperties in many studies. Through the results of this study, we discovered effectiveness of the newcompound of 2-Thioxo imidazolidin-4-ones (2 Thiohydantion) as an anticancer agent against a cell line thatis a cancer model system. To determine the IC50 of this compound, we treated the cancer cells by differentconcentrations (10, 20, 30, 40, 80 and 160 ?g / ml) and then the cells were evaluated by MTT assay after 24and 48 hour intervals.Results: After preparing the required compound, MTT assay showed that the IC50 of 2-Thioxo imidazolidin4-ones (2-Thiohydantion) compound on MCF7 cells, 135 and 40 ?g / ml, respectively, after 24 and 48 h,respectively. In addition, the toxicity of these compounds on normal cells was evaluated, which is verydifferent from their toxicity for cancer cells, and this is a very important feature. 2-Thioxo imidazolidin-4-ones (2-Thiohydantion) has the ability to stimulate cell death in cancer cells, and these results provide newinsights into the use of these compounds in cancer treatment.Conclusion: So 2-Thioxo imidazolidin-4-ones (2-Thiohydantion) at different concentrations significantlyreduced the growth of cancer cells compared to the control group (50% inhibition of cell growth). Futurestudies will need to investigate the mechanism of this cytotoxicity as well as the possible anticancereffectiveness of this compound in vitro and in vivo. MTT assay ; Cancer ; Cancer cell ; IC50 ; Toxicity ; In vitro ; Pharmacology ; Cytotoxicity ; Medicine ; Chemistry ; Biochemistry ; Internal medicine Synthesis and biological activity ; Synthesis of heterocyclic compounds ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Abdulbasit Haliru Yakubu | Ibrahim Iliya | Abdulqadir bukar bababe | Hassan Yesufu | mohammed Garba Tom
Source: ChemRxiv (preprint, 2020-12-01)
Field: Chemistry — Spectroscopy

A Natural Triglyceride from the Methanol Root Extract of Cyphostemma Adenocaule (Steud. Ex A. Rich.) Wild &amp; R.B.Drumm Cyphostemma adenocaule (Steud. ex A. Rich.) is one of the specie plant that belongs to the family vitacea. In this study, Trilinolein was isolated and characterized from the methanol root extract of the plant. Column chromatography over silica gel granules as the stationary phase and eluted with a mobile phase mixture of n-Hex-EtA; EtA-CHCL3 and CHCL3-MeOH with gradient increasing polarity, followed by a second column using saphadex-LH20 and 100% MeOH as stationary and mobile phase vehicle respectively. TLC was developed with EtA 15: CHCL3 8: MeOH 4: H2O 1 as solvent system; sprayed with 10% H2SO4 ,Vanillin-sulphuric acid, and/ or Polyethylene glycol PEG and heat for spot detection and confirmation of bioactive principles. Compound CA1 was obtained and purified with CHCL3 to give a yellow semi-solid compound (0.23g). The 1H-NMR spectra showed 9 different signals; a signal peak of a glycerol (-CH2OCOR-) moiety on the first α-C chain and on the third αʹ-C at 4.143-4.187ppm and 4.296-4.325ppm respectively, while that of a β glycerol (-CHCOR-) at 5.286ppm. Signals of an allylic methylene group at 2.023-2.035ppm, Olefenic hydrogen group at signal peak of 5.362ppm and a diallylic methylene group at signal 2.790ppm were also observed. In the 13C NMR spectra of compound CA1, 57 carbon atoms where observed, multiple signals overlapping at a range of 14.13-34.21ppm corresponding to the aliphatic CH3 (C18), CH2 (C2, C3, C4, C5, C6, C7, C15, C16, and C17) and allylic (C8, C14) carbon atoms. Signals at 127.90-130.24ppm were assigned to the olefienic C atoms (C9, C10, C12, and C13) while signal of 172.87ppm and 173.32ppm were assigned to the carbonyl (C=O) carbon atoms (C1 and C2) respectively (Table 2). Analysis with DEPT-135, H-H COSY, HMBC and HSQC assignments of CA1 augments assignment of signals made for CA1 from 1H-NMR and 13C-NMR and corresponded to that of Trilinolein (C57H98O6, MW 879.4 g/mol). The isolated compound was positive for the acrolein test for triglycerides; fat & oil and had an IC50 of 46.08µg/ml radical scavenging activity. Chemistry ; Methanol ; Methylene ; Moiety ; Silica gel ; Dichloromethane ; Proton NMR ; Solvent ; Thin-layer chromatography ; Column chromatography ; Elution ; Triglyceride ; Chromatography ; Nuclear chemistry ; Stereochemistry ; Organic chemistry Analytical Chemistry and Chromatography ; Natural product bioactivities and synthesis ; Phytochemistry and Biological Activities
Authors: Ekaterina Y. Kasap | Dmitry V. Grishin
Source: Pharmaceuticals (review, 2020-12-13)
Field: Chemistry — Organic Chemistry

To a Question on the Mechanism of the Antimicrobial Action of Ortho-Benzoic Sulfimide The article summarizes and compares data on the properties and biological activity of <i>o</i>-benzoic sulfimide and sulfanilamide compounds. Attention is given to the biochemical conditions under which <i>o-</i>benzoic sulfimide and sulfanilamides have similar activity groups. The results of the experimental and theoretical studies aimed at understanding the molecular organization and biological activity of folic acid and its homologous complexes are analyzed. A hypothesis about the possible mechanisms of the formation of such complexes with the participation of <i>o-</i>benzoic sulfimide is presented. The perspectives for the use of <i>o-</i>benzoic sulfimide and its homologues in biomedicine are evaluated. Sulfanilamide ; Benzoic acid ; Antimicrobial ; Biomedicine ; Chemistry ; Combinatorial chemistry ; Mechanism of action ; Mechanism (biology) ; Organic chemistry ; Biochemistry ; Bioinformatics ; Biology ; Philosophy ; Epistemology Synthesis and biological activity ; Synthesis and Characterization of Heterocyclic Compounds ; Synthesis and Biological Evaluation
Authors: Nieves Martínez-Peinado | Núria Cortes-Serra | Laura Torras‐Claveria | María‐Jesús Pinazo | Joaquím Gascón | Jaume Bastida | Julio Alonso-Padilla
Source: Research Square (preprint, 2020-01-22)
Field: Chemistry — Organic Chemistry

Amaryllidaceae alkaloids with anti-Trypanosoma cruzi activity Abstract Background: Chagas disease, caused by the protozoan Trypanosoma cruzi, is a neglected disease that affects ~7 million people worldwide. Development of new drugs to treat the infection remains a priority since those currently available have frequent side effects and limited efficacy at the chronic stage. Natural products provide a pool of diversity structures to lead the chemical synthesis of novel molecules for this purpose. Herein we analyzed the anti- T. cruzi activity of 9 alkaloids derived from plants of the Amaryllidaceae family. Methods: the activity of each alkaloid was assessed by means of a newly developed anti- T. cruzi phenotypic assay. We further evaluated the compounds that inhibited the parasite growth on two distinct cytotoxicity assays to discard those that were toxic to host cells and assure parasite selectivity. Results: we identified a single compound (hippeastrine 2 ) that was selectively active against the parasite yielding selectivity indexes of 12.7 and 35.2 against Vero and HepG2 cells, respectively. Conclusions: results reported here suggest that natural products are an interesting source of new compounds for the development of drugs against Chagas disease. Amaryllidaceae ; Trypanosoma cruzi ; Amaryllidaceae Alkaloids ; Alkaloid ; Biology ; Botany ; Computer science ; Parasite hosting ; World Wide Web Chemical synthesis and alkaloids ; Cyclopropane Reaction Mechanisms ; Alkaloids: synthesis and pharmacology
Authors: Qinfang Zheng | Liang-zi Fang | Xiaolong Huang | Ye Wang | Shuihan Zhang
Source: Research Square (preprint, 2020-08-26)
Field: Chemistry — Organic Chemistry

Investigation of the Mechanisms of Neuroprotection Mediated by Lobelia Species via Computational Network Pharmacology and Molecular Modeling Neuroprotection ; Molecular Pharmacology ; Pharmacology ; Computational biology ; Neuroscience ; Biology ; Biochemistry ; Receptor Chemical synthesis and alkaloids ; Computational Drug Discovery Methods ; Alkaloids: synthesis and pharmacology
Authors: Friederike Reeßing | Sèvrin E. M. Huijsse | Rudi Dierckx | Ben L. Feringa | Ronald Borra | Wiktor Szymański
Source: Pharmaceuticals (article, 2020-10-08)
Field: Materials Science — Materials Chemistry

A Photocleavable Contrast Agent for Light-Responsive MRI Thanks to its innocuousness and high spatiotemporal resolution, light is used in several established and emerging applications in biomedicine. Among them is the modulation of magnetic resonance imaging (MRI) contrast agents' relaxivity with the aim to increase the sensitivity, selectivity and amount of functional information obtained from this outstanding whole-body medical imaging technique. This approach requires the development of molecular contrast agents that show high relaxivity and strongly pronounced photo-responsiveness. To this end, we report here the design and synthesis of a light-activated MRI contrast agent, together with its evaluation using UV-vis spectroscopy, Fast Field Cycling (FFC) relaxometry and relaxometric measurements on clinical MRI scanners. The high relaxivity of the reported agent changes substantially upon irradiation with light, showing a 17% decrease in relaxivity at 0.23T upon irradiation with λ = 400 nm (violet) light for 60 min. On clinical MRI scanners (1.5T and 3.0T), irradiation leads to a decrease in relaxivity of 9% and 19% after 3 and 60 min, respectively. The molecular design presents an important blueprint for the development of light-activatable MRI contrast agents. Contrast (vision) ; Computer science ; MRI contrast agent ; Magnetic resonance imaging ; Medicine ; Artificial intelligence ; Radiology Photochromic and Fluorescence Chemistry ; Nanoplatforms for cancer theranostics ; Luminescence and Fluorescent Materials
Authors: Tetsuhiko Takabatake | Keisuke Fujiwara | Sho Okamoto | Ryo Kishimoto | Natsuko Kagawa | Masahiro Toyota
Source: Tetrahedron Letters (article, 2020-07-27)
Field: Chemistry — Organic Chemistry

Discovery of orthogonal synthesis using artificial intelligence: Pd(OAc)2-catalyzed one-pot synthesis of benzofuran and bicyclo[3.3.1]nonane scaffolds Chemistry ; Yield (engineering) ; Catalysis ; Benzofuran ; Bicyclic molecule ; Nonane ; Carboxylate ; Solvent ; Combinatorial chemistry ; Organic chemistry ; Stereochemistry Catalytic C–H Functionalization Methods ; Cyclopropane Reaction Mechanisms ; Asymmetric Synthesis and Catalysis
Authors: Daohui Zhang | Zhirong Ren | Xingang Zhao | Ming Zhao | Zhuang Xu | Dan Ye
Source:  (article, 2020-11-06)
Field: Materials Science — Materials Chemistry

A Novel Data-Driven Control Method for Shape Memory Alloy Actuated Robot Joint For robot joints actuated by Shape Memory Alloy (SMA), the traditional control methods need to establish a complex mechanism model of the plant and need to re-model when replacing the controlled plant. A novel and improved method based on Data-Driven Control (DDC) is proposed to control the robot joint driven by SMA. The proposed method is a pure online data-driven control method since the controller is independent of the model of the controlled plant, and the idea of speed tracking is introduced into the control criterion function of the DDC prototype. The stability of the proposed method is guaranteed by rigorous theoretical analysis, and the effectiveness is evaluated on simulation examples and SMA-driven wrist control experiments. The result of experiments shows that, compared with traditional DDC, the proposed method has a lower steady-state system error and faster system response speed. SMA* ; Computer science ; Control theory (sociology) ; Controller (irrigation) ; Robot ; Control system ; Shape-memory alloy ; Stability (learning theory) ; Tracking (education) ; Joint (building) ; Control engineering ; Control (management) ; Engineering ; Artificial intelligence ; Algorithm ; Structural engineering Shape Memory Alloy Transformations ; Iterative Learning Control Systems ; Piezoelectric Actuators and Control
Authors: Anju Manuja | M. Manuja
Source: Current Topics in Medicinal Chemistry (review, 2020-06-01)
Field: Materials Science — Materials Chemistry

Artificial Intelligence Based Design of Polymers and Metal Composites: A Perspective Perspective (graphical) ; Composite material ; Materials science ; Metal ; Polymer ; Computer science ; Artificial intelligence ; Metallurgy Machine Learning in Materials Science ; Additive Manufacturing and 3D Printing Technologies ; Manufacturing Process and Optimization
Authors: Muqdad Alhijjaj | Peter Belton | L. Fábián | M. Reading | Sheng Qi
Source: ACS Omega (article, 2020-05-11)
Field: Materials Science — Materials Chemistry

Automation Potential of a New, Rapid, Microscopy-Based Method for Screening Drug–Polymer Solubility For the pharmaceutical industry, the preformulation screening of the compatibility of drug and polymeric excipients can often be time-consuming because of the use of trial-and-error approaches. This is also the case for selecting highly effective polymeric excipients for forming molecular dispersions in order to improve the dissolution and subsequent bio-availability of a poorly soluble drug. Previously, we developed a new thermal imaging-based rapid screening method, thermal analysis by structure characterization (TASC), which can rapidly detect the melting point depression of a crystalline drug in the presence of a polymeric material. In this study, we used melting point depression as an indicator of drug solubility in a polymer and further explored the potential of using the TASC method to rapidly screen and identify polymers in which a drug is likely to have high solubility. Here, we used a data bank of 5 model drugs and 10 different pharmaceutical grade polymers to validate the screening potential of TASC. The data indicated that TASC could provide significant improvement in the screening speed and reduce the materials used without compromising the sensitivity of detection. It should be highlighted that the current method is a screening method rather than a method that provides absolute measurement of the degree of solubility of a drug in a polymer. The results of this study confirmed that the TASC results of each drug-polymer pair could be used in data matrices to indicate the presence of significant interaction and solubility of the drug in the polymer. This forms the foundation for automating the screening process using artificial intelligence. Solubility ; Polymer ; Melting-point depression ; Materials science ; Drug ; Nanotechnology ; Dissolution ; Chromatography ; Melting point ; Chemistry ; Organic chemistry ; Pharmacology ; Composite material ; Medicine Crystallization and Solubility Studies ; Drug Solubulity and Delivery Systems ; Thermal and Kinetic Analysis
Authors: Aron Walsh | Ji‐Sang Park
Source: Matter (article, 2020-09-01)
Field: Materials Science — Materials Chemistry

The Holey Grail of Transparent Electronics Electrical conductor ; Dopant ; Transparent conducting film ; Doping ; Transparency (behavior) ; Semiconductor ; Conductivity ; Sheet resistance ; Materials science ; Nanotechnology ; Optoelectronics ; Engineering physics ; Physics ; Computer science ; Composite material ZnO doping and properties ; Electronic and Structural Properties of Oxides ; Copper-based nanomaterials and applications
Authors: Haiping Lu | Zhenning Gu | Johnathon Brooks | Gina Beans | Stephen Heath | Daniel Bestgen | Dong Joon Lee | Joe Penkala
Source:  (article, 2020-03-15)
Field: Materials Science — Biomaterials

The Development of Novel Laboratory Test Method for Scale Inhibitor Evaluation in the Presence of Ferrous Iron Abstract Ferrous iron is typically present in the brines of oil and gas production. Soluble iron is considered to adversely affect the performance of scale inhibitors against calcium carbonate scale. However, it is particularly difficult to prevent the oxidation of ferrous iron to form ferric iron with even trace amounts of oxygen in laboratory testing conditions. The oxide species of ferric iron have less solubility than the ferrous iron, and ferric hydroxide may adsorb scale inhibitors on its surface. Therefore, the presence of ferrous iron in laboratory testing poses a challenge for evaluating its effect on scale inhibitor performance. Recently, Kinetic Turbidity Test (KTT) has become a more recognized testing method for scale inhibitor evaluation. It is a novel laboratory test method using an Ultraviolet-Visible (UV-Vis) spectrophotometer to monitor the formation of scales at various dosages of tested products as a function of reaction time. In the presence of ferrous iron, in order to keep oxygen away from the ambient environment during the test, the instrument was placed into an anaerobic chamber for maintaining low level of oxygen environment (&amp;lt; 1 ppm O2 in the chamber) during the testing process. This paper presents the approach to conduct KTT in the present of ferrous iron, and compares the testing data with and without ferrous irons on scale inhibitor performance by KTT and anaerobic bottle testing for both calcite and calcium sulfate inhibition. The selected inhibitor chemistries include four different types of phosphonates (Phosphonate A, B, C, and D) and five polymer inhibitors (Polymer A, B, C, D, E). Results show that KTT provides an efficient and data-driven approach for evaluating scale inhibitor performance in the presence of ferrous iron. The mechanisms of scale formation and scale inhibitor performance under the effects of iron were discussed. This paper provides insight for scale treatment chemistry and dosage in the presence of iron. Ferrous ; Scale (ratio) ; Metallurgy ; Materials science ; Engineering ; Physics Calcium Carbonate Crystallization and Inhibition ; Magnetic and Electromagnetic Effects
Authors: Philipp M. Pflüger | Frank Glorius
Source: Angewandte Chemie (article, 2020-09-15)
Field: Materials Science — Materials Chemistry

Molekulares maschinelles Lernen: Die Zukunft der Synthesechemie? Abstract Im letzten Jahrzehnt hat das moderne maschinelle Lernen Einzug in die Synthesechemie gehalten. Einige seit langem bestehende Herausforderungen, wie die computergestützte Syntheseplanung (Computer‐Aided Synthesis Planning, CASP), wurden erfolgreich angegangen, während andere Themen kaum berührt wurden. Dieser Standpunkt‐Beitrag wirft die Frage auf, ob aktuelle Trends langfristig bestehen können, und identifiziert Faktoren, die zu einer (un)produktiven Entwicklung führen werden. Dabei werden die spezifischen Risiken des molekularen maschinellen Lernens (MML) diskutiert. Ferner werden mögliche nachhaltige Entwicklungen, wie erklärbare künstliche Intelligenz (Explainable Artificial Intelligence, ExAI), für die Synthesechemie vorgeschlagen und Chancen für mögliche Neueinsteiger beleuchtet. Generell zielt dieser Standpunkt darauf ab, die wissenschaftliche Gemeinschaft in eine Diskussion über aktuelle wie auch zukünftige Trends zu führen. Political science ; Philosophy Machine Learning in Materials Science ; Innovative Microfluidic and Catalytic Techniques Innovation ; Computational Drug Discovery Methods
Authors: Yuh‐Chung Hu | Senthil Kumaran Selvaraj | Manivannan Subramanian | Kathiravan Srinivasan | S. Narayanan
Source: Coatings (article, 2020-01-19)
Field: Materials Science — Materials Chemistry

Ultrasonic Sensors-Assisted Corrosion Studies on Surface Coated AlSi9Cu3 Alloy Die Castings A novel phenomenon known as Industry X.0 is becoming extremely popular for digitizing and reinventing business organizations through the adaption of rapid and dynamic technological, innovational, and organizational changes for attaining the profitable revenue. This work investigates the die-casted commercially pure aluminum alloyed with 9% silicon and 3% copper (AlSi9Cu3) that is produced through the gravity die casting process. Further, the degradation of surface coating on die-casted AlSi9Cu3 alloy was explored. The acrylic paint electrodeposition (ED) coat, 2-coat polyester without primer and 3-coat polyester with epoxy primer powder coatings were used in this study. Moreover, the 3.5 wt.% of sodium chloride (3.5 wt.% of NaCl) test solution was used for electrochemical and salt spray test and the tools used to assess electrochemical properties were electrochemical impedance spectroscopy (EIS), potentiodynamic polarization, and neutral salt spray test (NSS). The microstructure of AlSi9Cu3 after corrosion exposure was investigated; also, the microstructure of coated and uncoated AlSi9Cu3 samples was analyzed by SEM microscopy after corrosion exposure. Besides, the electrochemical studies were also carried out on the Al alloy die casting. It was found that acrylic paint ED coatings exhibited higher corrosion resistance than 2-coat polyester without primer &amp; 3-coat polyester with epoxy primer powder coatings. Acrylic paint ED coating showed higher corrosion resistance in AC and a lower value in DC and 3-coat polyester with epoxy primer powder coating displayed higher corrosion resistance in DC and a lower value in AC. Materials science ; Corrosion ; Microstructure ; Polyester ; Salt spray test ; Dielectric spectroscopy ; Alloy ; Metallurgy ; Coating ; Epoxy ; Composite material ; Electrochemistry ; Chemistry Anodic Oxide Films and Nanostructures ; Electrodeposition and Electroless Coatings ; Corrosion Behavior and Inhibition
Authors: Isabel Cristina Minota-Yepes | Román Alvarez Roca | F. A. Londoño
Source: Respuestas (article, 2020-05-01)
Field: Materials Science — Materials Chemistry

Review: Densification process of ceramic materials Ceramics has played an important role in the technological and socio-economic development of humanity, so that they can be used to identify different historical periods of the humanity. Babylonians, Greek, Andalusian, among other cultures have used the ceramics and developed several methods to improve the products obtained by pottery. Generally, the ceramics can be divided into two big areas, traditional and structural ceramics. Ceramics manufactured with clay, Traditional Ceramics, currently they are being studied in the improvement of structural, abrasives, cement, refractory, among other materials. On the other hand, the ceramics developed as a result of new technologies and the exploitation of natural resources, Structural Ceramics, they are a great interest for the science of ceramic materials due to the development of ceramics with properties that incorporate attributes of various materials in only one material, in addition to the contributing to the phenomenological study at a scientific level. Advances in the processes of densification and doping of these materials have allowed to obtain ceramics with high mechanical resistance, high hardness, high resistance to attrition and corrosion, good chemical and thermal stability; features that have directly influenced the type of applications such as bulletproof vests, transparent shields, high temperature electrical insulators, superconducting devices, electronic materials among other applications Ceramic ; Materials science ; Pottery ; Composite material ; Metallurgy ; Forensic engineering ; Engineering ; Archaeology Ferroelectric and Piezoelectric Materials ; Advanced ceramic materials synthesis ; Microwave Dielectric Ceramics Synthesis