jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Madhavi Kuchana | Rani Durga | Ragini Bethapudi | Yoshitha Katamarajugari Ediga
Source: Journal of Applied Pharmaceutical Science (article, 2019-09-01)
Field: Chemistry — Organic Chemistry

Synthesis, in-vitro antioxidant activity and in-silico prediction of drug-likeness properties of a novel compound: 4-(3,5-Di-tert-butyl- 4-hydroxybenzylidene)-3-methylisoxazol-5(4H)-one A simple and eco-friendly method has been used for the synthesis of novel compound 4-(3,5-di-tert-butyl-4hydroxybenzylidene)-3-methylisoxazol-5(4H)-one. The synthesized compound was characterized by its physical and spectral data. This compound was screened for in-vitro antioxidant activity by 1,1-diphenyl-2-picrylhydrazyl (DPPH) and nitric oxide free radical scavenging assays at 100 M concentration. The DPPH scavenging ability of evaluated compound was superior to the synthetic antioxidant butylated hydroxytoluene (BHT) and comparable to the standard ascorbic acid. The nitric oxide scavenging ability of the compound was also found greater than the BHT. The in silico prediction of molecular properties and bioactivity scores of synthesized compound and BHT were carried out using Molinspiration Cheminformatics online software. The study revealed that the predicted compounds obeyed Lipinski's rule of five and showed good intestinal absorption and membrane permeability indicating the drug-likeness properties of predicted compounds. Finally, the in silico study identified the title compound as a nuclear receptor ligand compared to BHT. In silico ; In vitro ; Chemistry ; Antioxidant ; Stereochemistry ; Combinatorial chemistry ; Biochemistry Synthesis and biological activity ; Eicosanoids and Hypertension Pharmacology ; Free Radicals and Antioxidants
Authors: Amalia Indah Prihantini | Kanti Dewi Rizqiani
Source: Asian Journal of Agriculture (article, 2019-02-17)
Field: Chemistry — Organic Chemistry

Various antioxidant assays of agarwood extracts (Gyrinops versteegii) from West Lombok, West Nusa Tenggara, Indonesia Abstract. Prihantini AI, Rizqiani K. 2019. Various antioxidant assays of agarwood extracts (Gyrinops versteegii) from West Lombok, West Nusa Tenggara, Indonesia. Asian J Agric 3: 1-5. However, the species have not been widely explored as a source of natural products in particular antioxidant agents, which protect cells from damage caused by free radicals. The present study was aimed to evaluate antioxidant activities of agarwood extracts from West Nusa Tenggara using various antioxidant assays. The antioxidant activity of leaf, fruit and fruit bark extracts were investigated based on DPPH radicals scavenging activity, reducing power, and β-carotene bleaching assays. The total phenolic content was also investigated. The result showed that leaf extract revealed the strongest antioxidant activity on all assays performed such as DPPH radicals scavenging activity (IC50 22.13±0.71 μg/mL); reducing power (251.85±0.03 mg QE/g dry extract); and β-carotene bleaching activity (IC50 24.23±2.60 μg/mL). The total phenolic content (TPC) in the leaf was higher (184.90±0.76 mg GAE/g dry extract) than fruit bark and bark extracts. The high content of phenolic compounds in G. versteegii leaves indicated that these compounds might contribute to the antioxidant activities. In conclusion, these findings showed that G. versteegii leaves are potential for development as an antioxidant source. Agarwood ; Antioxidant ; DPPH ; Bark (sound) ; Chemistry ; Traditional medicine ; Food science ; Carotene ; Flavonoid ; Botany ; Biology ; Biochemistry Wood and Agarwood Research ; Biochemical and biochemical processes ; Medicinal Plant Research
Authors: Bastiaan D. Ippel | Boris Arts | Henk M. Keizer | Patricia Y. W. Dankers
Source: Journal of Polymer Science Part B Polymer Physics (article, 2019-12-03)
Field: Materials Science — Surfaces, Coatings and Films

Combinatorial functionalization with bisurea‐peptides and antifouling bisurea additives of a supramolecular elastomeric biomaterial The bioactive additive toolbox to functionalize supramolecular elastomeric materials expands rapidly. Here we have set an explorative step toward screening of complex combinatorial functionalization with antifouling and three peptide-containing additives in a bisurea-based supramolecular system. Thorough investigation of surface properties of thin films with contact angle measurements, X-ray photoelectron spectroscopy and atomic force microscopy, was correlated to cell-adhesion of endothelial and smooth muscle cells to apprehend their respective predictive values for functional biomaterial development. Peptides were presented at the surface alone, and in combinatorial functionalization with the oligo(ethylene glycol)-based non-cell adhesive additive. The bisurea-RGD additive was cell-adhesive in all conditions, whereas the endothelial cell-specific bisurea-REDV showed limited bioactive properties in all chemical nano-environments. Also, aspecific functionality was observed for a bisurea-SDF1α peptide. These results emphasize that special care should be taken in changing the chemical nano-environment with peptide functionalization. © 2019 The Authors. <i>Journal of Polymer Science Part B: Polymer Physics</i> published by Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. <b>2019</b>, 57, 1725-1735. Surface modification ; Biomaterial ; Biofouling ; Elastomer ; Materials science ; Supramolecular chemistry ; Adhesion ; Ethylene glycol ; Adhesive ; Polymer ; Nanotechnology ; Combinatorial chemistry ; Polymer chemistry ; Polymer science ; Chemical engineering ; Chemistry ; Organic chemistry ; Molecule ; Composite material ; Biochemistry ; Layer (electronics) Polymer Surface Interaction Studies ; biodegradable polymer synthesis and properties ; Marine Biology and Environmental Chemistry
Authors: Philippe Schwaller | Riccardo Petraglia | Valerio Zullo | Vishnu H Nair | Rico Andreas Haeuselmann | Riccardo Pisoni | Costas Bekas | Anna Iuliano | Teodoro Laino
Source: arXiv (Cornell University) (preprint, 2019-10-17)
Field: Materials Science — Materials Chemistry

Predicting retrosynthetic pathways using a combined linguistic model and hyper-graph exploration strategy We present an extension of our Molecular Transformer architecture combined with a hyper-graph exploration strategy for automatic retrosynthesis route planning without human intervention. The single-step retrosynthetic model sets a new state of the art for predicting reactants as well as reagents, solvents and catalysts for each retrosynthetic step. We introduce new metrics (coverage, class diversity, round-trip accuracy and Jensen-Shannon divergence) to evaluate the single-step retrosynthetic models, using the forward prediction and a reaction classification model always based on the transformer architecture. The hypergraph is constructed on the fly, and the nodes are filtered and further expanded based on a Bayesian-like probability. We critically assessed the end-to-end framework with several retrosynthesis examples from literature and academic exams. Overall, the frameworks has a very good performance with few weaknesses due to the bias induced during the training process. The use of the newly introduced metrics opens up the possibility to optimize entire retrosynthetic frameworks through focusing on the performance of the single-step model only. Retrosynthetic analysis ; Transformer ; Computer science ; Artificial intelligence ; Graph ; Machine learning ; Engineering ; Theoretical computer science Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Software Engineering Research
Authors: Bhupender S. Chhikara | Rajender S. Varma
Source:  (article, 2019-04-02)
Field: Chemistry — Organic Chemistry

Nanochemistry and Nanocatalysis Science: Research advances and future perspectives The development of nanomaterials has made its mark in nanocatalytic applications and ensuing plethora of nanotechnological advances. The size-dependent chemistry of nanomaterials and consequent controlled and designed synthesis of smart materials with desired end application has provided us a number of new products which are already making impact on quality of human life. The fundamental nano paradigm shift would influence future research advances in field of nanoscience chemistry, ranging from drug delivery to exquisite designs of novel catalysts that drive innovations in chemical synthesis and transformations. The nanoscience is an interdisciplinary field that will see increased role in the diverse and emerging newer areas like artificial intelligence; nanochemistry would help speed up the development of applications in the real world with artificial intelligence. Nanochemistry ; Nanotechnology ; Nanomaterials ; Engineering ethics ; Materials science ; Engineering Nanomaterials for catalytic reactions ; Nanotechnology research and applications ; Innovative Microfluidic and Catalytic Techniques Innovation
Authors: Marco Quaglio | Eric S. Fraga | Federico Galvanin
Source: Computers & Chemical Engineering (article, 2019-11-25)
Field: Chemistry — Analytical Chemistry

A diagnostic procedure for improving the structure of approximated kinetic models Inference ; Parametric statistics ; Lagrange multiplier ; Reduction (mathematics) ; Measure (data warehouse) ; Parametric model ; Computer science ; Mathematical optimization ; Mathematics ; Experimental data ; Work (physics) ; Applied mathematics ; Algorithm ; Data mining ; Engineering ; Artificial intelligence ; Statistics Spectroscopy and Chemometric Analyses ; Pesticide Residue Analysis and Safety ; Computational Drug Discovery Methods
Authors: Shin‐ichi Ito | Hiromichi Nagao | Takashi Kurokawa | Tadashi Kasuya | Junya Inoue
Source: Physical Review Materials (article, 2019-05-30)
Field: Materials Science — Materials Chemistry

Bayesian inference of grain growth prediction via multi-phase-field models We propose a Bayesian inference methodology to evaluate unobservable parameters involved in multi-phase-field models to accurately predict the observed grain growth, such as in metals and alloys. This approach integrates models and a set of observational image data of grain structures. Because the image data set is not a time series, directly applying conventional inference techniques that require time series as the input data is difficult. The key idea in our methodology to overcome this difficulty is to construct a time series with an appropriate statistic that characterizes static image data of grain structures. Our methodology implements the empirical Bayes method. It can estimate not only a probability density function of the parameters but also an initial phase field, which is generally unobservable in real experiments. After validating the proposed method through numerical tests using synthetic data, we apply it to real experimental images of grain structures in a steel alloy. The proposed method properly estimates unobservable parameters along with their uncertainties and successfully selects the initial phase field that best explains the experimental data from among candidate initial phase fields. Unobservable ; Series (stratigraphy) ; Field (mathematics) ; Algorithm ; Time series ; Bayes' theorem ; Bayesian inference ; Data set ; Computer science ; Inference ; Phase (matter) ; Statistic ; Experimental data ; Bayesian probability ; Data mining ; Artificial intelligence ; Machine learning ; Statistics ; Mathematics ; Econometrics Solidification and crystal growth phenomena ; Metallurgy and Material Forming ; High Temperature Alloys and Creep
Authors: Han-Yu Chen | Xi Wang | Zhixiang Pan | Hongming Xu
Source: Catalysts (article, 2019-07-07)
Field: Materials Science — Materials Chemistry

Numerical Simulation and Experimental Study on Commercial Diesel Reforming Over an Advanced Pt/Rh Three-Way Catalyst Hydrocarbon fuel reforming has been proven useful for producing hydrogen that is utilized on road vehicles, but it is associated with reaction mechanism and catalyst characterization. In this study, a reduced mechanism for n-heptane/toluene reforming over an advanced Pt/Rh TWC is adopted to investigate the effects of the reaction conditions on H2 and CO concentrations. The physical and chemical properties of the advanced catalyst are examined using SEM, XRD and XPS analyses. The contrasted experiments are conducted to study the composition variation tendency of the reforming reactor gas product. The results show that the POX reaction is most likely to occur considering the stoichiometric ratio of H2/CO, and other reactions are SR or ATR. The coke formation and carbon deposition occur on the catalyst surface, and the diffraction peaks corresponding to the metallic Pt are observed, while no obvious peaks characteristic of Rh are detected. The characteristics of the concentration trend of n-heptane/toluene reforming can represent H2 and CO yield features of diesel reforming in a way; nevertheless, the difference of the average H2 and CO concentration is remarkable. Catalysis ; Coke ; Hydrogen ; Heptane ; Chemical engineering ; Materials science ; Diesel fuel ; Stoichiometry ; Catalytic reforming ; Toluene ; Carbon fibers ; Chemistry ; Metallurgy ; Physical chemistry ; Organic chemistry ; Composite material Catalytic Processes in Materials Science ; Catalysts for Methane Reforming ; Catalysis and Oxidation Reactions
Authors: Guillaume Magnin | Jamie Clifton | Franziska Schoenebeck
Source: Angewandte Chemie (article, 2019-05-22)
Field: Chemistry — Organic Chemistry

A General and Air‐tolerant Strategy to Conjugated Polymers within Seconds under Palladium(I) Dimer Catalysis Abstract While current M 0 /M II based polymerization strategies largely focus on fine‐tuning the catalyst, reagents and conditions for each and every monomer, this report discloses a single method that allows access to a variety of different conjugated polymers within seconds at room temperature. Key to this privileged reactivity is an air‐ and moisture stable dinuclear Pd I catalyst. The method is operationally simple, robust and tolerant to air. Conjugated system ; Catalysis ; Palladium ; Monomer ; Polymerization ; Reagent ; Polymer ; Reactivity (psychology) ; Dimer ; Polymer chemistry ; Chemistry ; Materials science ; Combinatorial chemistry ; Nanotechnology ; Chemical engineering ; Photochemistry ; Organic chemistry Catalytic Cross-Coupling Reactions ; Organoboron and organosilicon chemistry ; Synthetic Organic Chemistry Methods
Authors: Walid Al Maksoud | Lieven Gevers | Jullian Vittenet | Samy Ould‐Chikh | Selvedin Telalović | Kushal D. Bhatte | Edy Abou‐Hamad | Dalaver H. Anjum | Mohamed Nejib Hedhili | Vinu Vishwanath | Abdulrahman Alhazmi | Khaled Almusaiteer | Jean‐Marie Basset
Source: Dalton Transactions (article, 2019-01-01)
Field: Chemistry — Inorganic Chemistry

A strategy to convert propane to aromatics (BTX) using TiNp<sub>4</sub> grafted at the periphery of ZSM-5 by surface organometallic chemistry The direct conversion of propane into aromatics (BTX) using modified ZSM-5 was achieved with a strategy of "catalysis by design". In contrast to the classical mode of action of classical aromatization catalysts which are purely based on acidity, we have designed the catalyst associating two functions: One function (Ti-hydride) was selected to activate the C-H bond of propane by σ-bond metathesis to further obtain olefin by β-H elimination and the other function (Brønsted acid) being responsible for the oligomerization, cyclization, and aromatization. This bifunctional catalyst was obtained by selectively grafting a bulky organometallic complex of tetrakis(neopentyl)titanium (TiNp4) at the external surface (external silanol ([triple bond, length as m-dash]Si-OH) group) of [H-ZSM-5300] to obtain [Ti/ZSM-5] catalyst 1. This metal was chosen to activate the C-H bond of paraffin at the periphery of the ZSM-5 while maintaining the Brønsted acid properties of the internal [H-ZSM-5] for oligomerization, cyclization, and aromatization. Catalyst 2 [Ti-H/ZSM-5] was obtained after treatment under H2 at 550 °C of freshly prepared catalyst 1 ([Ti/ZSM-5]) and catalyst 1 was thoroughly characterized by ICP analysis, DRIFT, XRD, N2-physisorption, multinuclear solid-state NMR, XPS and HR-TEM analysis including STEM imaging. The conversion of propane to aromatics was studied in a dynamic flow reactor. With the pristine [H-ZSM-5300] catalyst, the conversion of propane is very low. However, with [Ti-H/ZSM-5] catalyst 2 under the same reaction conditions, the conversion of propane remains significant during 60 h of the reaction (ca. 22%). Furthermore, the [Ti-H/ZSM-5] catalyst shows a good and stable selectivity (55%) for aromatics (BTX) of time on stream. With 2, it was found that the Ti remains at the periphery of the [H-ZSM-5] even after reaction time. Propane ; Organometallic chemistry ; Chemistry ; Group 2 organometallic chemistry ; ZSM-5 ; Organic chemistry ; Catalysis ; Zeolite ; Molecule Zeolite Catalysis and Synthesis ; Catalytic Processes in Materials Science ; Catalysis and Hydrodesulfurization Studies
Authors: Xiang Jin | Li Zhu | Chengcheng Tao | Quanliang Xie | Xinyang Xu | Lili Chang | Yanhua Tan | Guohua Ding | Hongbin Li | Xuchu Wang
Source: BMC Genomics (article, 2019-04-11)
Field: Chemistry — Spectroscopy

An improved protein extraction method applied to cotton leaves is compatible with 2-DE and LC-MS Two-dimensional electrophoresis (2-DE) and liquid chromatography-tandem mass spectrometry (LC-MS/MS) are widely used in plant proteomics research. However, these two techniques cannot be simultaneously satisfied by traditional protein extraction methods when investigate cotton leaf proteome. Here, we evaluated the efficiency of three different protein extraction methods for 2-DE and LC-MS/MS analyses of total proteins obtained from cotton leaves. The protein yield of the borax/PVPP/phenol (BPP) method (0.14%) was significantly lower than the yields of the trichloroacetic acid/acetone (TCA) precipitation method (1.42%) and optimized TCA combined with BPP (TCA-B) method (0.47%). The BPP method was failed to get a clear 2-DE electrophoretogram. Fifty pairs of protein spots were randomly selected from the 2-DE gels of TCA- and TCA-B-extracted proteins for identification by MALDI TOF/TOF, and the results of 42 pairs were consistent. High-throughput proteomic analysis showed that 6339, 9282 and 9697 unique proteins were identified from the total cotton leaf proteins extracted by the TCA, BPP and TCA-B methods, respectively. Gene Ontology (GO) analysis revealed that the proteins specifically identified by TCA method were primarily distributed in the plasma membrane, while BPP and TCA-B methods specific proteins distributed in the cytosol, indicating the sub-cellular preference of different protein extraction methods. Further, ATP-dependent zinc metalloprotease FTSH 8 could be observed in the 2-DE gels of TCA and TCA-B methods, and could only be detected in the LC-MS/MS results of the BPP and TCA-B methods, showing that TCA-B method might be the optimized choice for both 2-DE and LC-MS/MS. Our data provided an improved TCA-B method for protein extraction that is compatible with 2-DE and LC-MS/MS for cotton leaves and similar plant tissues which is rich in polysaccharides and polyphenols. Proteomics ; Chromatography ; Trichloroacetic acid ; Proteome ; Protein purification ; Extraction (chemistry) ; Tandem mass spectrometry ; Chemistry ; Mass spectrometry ; Biochemistry ; Biology ; Gene Advanced Proteomics Techniques and Applications ; Biotin and Related Studies ; Enzyme Structure and Function
Authors: Hiroki Sugiura | Yoshinori Kanazawa | Kimiatsu Nomura | Toshiaki Aoai
Source: Synthetic Metals (article, 2019-11-19)
Field: Materials Science — Materials Chemistry

Fine tuning of the Fermi level of single-walled carbon nanotubes with onium salts and application for thermoelectric materials Carbon nanotube ; Thermoelectric effect ; Fermi level ; Dopant ; Materials science ; Seebeck coefficient ; Doping ; Thermoelectric materials ; Nanotechnology ; Chemistry ; Inorganic chemistry ; Optoelectronics ; Electron ; Thermodynamics ; Physics Advanced Thermoelectric Materials and Devices ; Thermal properties of materials ; Thermal Radiation and Cooling Technologies
Authors: Zhao hui Pang | Li Dang | Li Yang | Feng Luo
Source: Journal of Solid State Chemistry (article, 2019-06-01)
Field: Materials Science — Biomaterials

Azo-MOFs showing controllable framework flexibility and consequently fine-tuned photomechanical crystal motion Azobenzene ; Photochromism ; Flexibility (engineering) ; Materials science ; Work (physics) ; Motion (physics) ; Crystal (programming language) ; Molecular machine ; Molecule ; Swing ; Scale (ratio) ; Chemical physics ; Nanotechnology ; Chemistry ; Physics ; Polymer ; Composite material ; Computer science ; Classical mechanics ; Thermodynamics Supramolecular Self-Assembly in Materials ; Supramolecular Chemistry and Complexes ; Luminescence and Fluorescent Materials
Authors: Yanze Liu | Yiming Zuo | Shuai Li | Jiani Li | Li Li | Caixia Liu | Shumaila Ashraf | Pengfei Li | Bo Wang
Source: Journal of Materials Chemistry A (article, 2019-01-01)
Field: Chemistry — Inorganic Chemistry

Synthesis and fine-tuning the pore properties of a thiophene based porous organic framework by post-oxidation treatment A 3D thiophene based POF was post-oxidized by <italic>m</italic>-CPBA in a controllable manner with a less effected pore width. The introduction of sulfone groups promotes the adsorption of ammonia and enhances the proton conductivity of doped POFs. Thiophene ; Sulfone ; Porosity ; Materials science ; Adsorption ; Conductivity ; Chemical engineering ; Proton ; Doping ; Ammonia ; Polymer chemistry ; Chemistry ; Organic chemistry ; Composite material ; Physical chemistry ; Optoelectronics Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Advanced Photocatalysis Techniques
Authors: François Fajula | Anne Galarneau
Source: Petroleum Chemistry (review, 2019-08-01)
Field: Chemistry — Inorganic Chemistry

Combining Phase Separation with Pseudomorphic Transformation for the Control of the Pore Architecture of Functional Materials: A Review Chemical phase separation and pseudomorphic transformation are very powerful tools for fine tuning the porous architecture of inorganic oxides. In this short review the basic principles of the preparation of centimetric bodies made of zeolites is introduced. The synthesis of monoliths with homogeneous distributions of interconnected macropores with skeleton made of SOD, LTA and FAU crystals is described. Their unique hierarchical porous texture featuring the structural micropores, intercrystalline mesopores and flow-through macropores leads to remarkable hydrodynamic behavior in separation, catalysis and ion exchange processes operated in continuous-flow mode. In the base-catalyzed carbon-carbon bond formation, productivities twice those achievable with fixed-beds of packed particles are observed. In the capture of strontium present in radioactive effluents their efficiency is three orders of magnitude that of traditional powder in batch. Mesoporous material ; Macropore ; Porosity ; Materials science ; Chemical engineering ; Phase (matter) ; Porous medium ; Ion exchange ; Reusability ; Texture (cosmology) ; Adsorption ; Catalysis ; Nanotechnology ; Chemistry ; Ion ; Composite material ; Organic chemistry ; Computer science Zeolite Catalysis and Synthesis ; Mesoporous Materials and Catalysis ; Chemical Synthesis and Characterization