jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Vesna Rastija | Karolina Vrandečić | Jasenka Ćosić | Gabriella Kanižai Šarić | Ivana Majić | Dejan Agić | Domagoj Šubarić | Maja Karnaš | Drago Bešlo | Harshad Brahmbhatt | Mario Komar
Source: International Journal of Molecular Sciences (article, 2023-05-26)
Field: Chemistry — Organic Chemistry

Antifungal Activities of Fluorinated Pyrazole Aldehydes on Phytopathogenic Fungi, and Their Effect on Entomopathogenic Nematodes, and Soil-Beneficial Bacteria Fluoro-substituted pyrazoles have a wide range of biological activities, such as antibacterial, antiviral, and antifungal activities. The aim of this study was to evaluate the antifungal activities of fluorinated 4,5-dihydro-1<i>H</i>-pyrazole derivatives on four phytopathogenic fungi: <i>Sclerotinia sclerotiorum</i>, <i>Macrophomina phaseolina</i>, <i>Fusarium oxysporum</i> f. sp<i>. lycopersici</i>, and <i>F. culmorum</i>. Moreover, they were tested on two soil beneficial bacteria-<i>Bacillus mycoides</i> and <i>Bradyrhizobium japonicum</i>-as well as two entomopathogenic nematodes (EPNs)-<i>Heterorhabditis bacteriophora</i> and <i>Steinernema feltiae</i>. The molecular docking was performed on the three enzymes responsible for fungal growth, the three plant cell wall-degrading enzymes, and acetylcholinesterase (AChE). The most active compounds against fungi <i>S. sclerotiorum</i> were 2-chlorophenyl derivative (<b>H9</b>) (43.07% of inhibition) and 2,5-dimethoxyphenyl derivative (<b>H7</b>) (42.23% of inhibition), as well as <b>H9</b> against <i>F. culmorum</i> (46.75% of inhibition). Compounds were shown to be safe for beneficial soil bacteria and nematodes, except for compound <b>H9</b> on EPN <i>H. bacteriophora</i> (18.75% mortality), which also showed the strongest inhibition against AChE (79.50% of inhibition). The molecular docking study revealed that antifungal activity is possible through the inhibition of proteinase K, and nematicidal activity is possible through the inhibition of AChE. The fluorinated pyrazole aldehydes are promising components of future plant protection products that could be environmentally and toxicologically acceptable. Antifungal ; Bacteria ; Pyrazole ; Microbiology ; Entomopathogenic fungi ; Biology ; Biological pest control ; Chemistry ; Botany ; Organic chemistry Synthesis and Biological Evaluation ; Synthesis and biological activity ; Fungal Plant Pathogen Control
Authors: Katia Martina | María Jesús Moran | Maela Manzoli | Mikhail V. Trukhan | Simon Kuhn | Tom Van Gerven | Giancarlo Cravotto
Source: Organic Process Research & Development (article, 2023-12-21)
Field: Chemistry — Organic Chemistry

Copper-Catalyzed Continuous-Flow Transfer Hydrogenation of Nitroarenes to Anilines: A Scalable and Reliable Protocol A robust supported catalyst that is made up of copper nanoparticles on Celite has been successfully prepared for the selective transfer hydrogenation of aromatic nitrobenzenes to anilines under continuous flow. The method is efficient and environmentally benign thanks to the absence of hydrogen gas and precious metals. Long-term stability studies show that the catalytic system is able to achieve very high nitrobenzene conversion (>99%) when working for up to 145 h. The versatility of the transfer hydrogenation system has been tested using representative examples of nitroarenes, with moderate-to-excellent yields being obtained. The packed bed reactor (PBR) permits the use of a setup that can provide products via simple isolation by SPE without the need for further purification. The recovery and reuse of either EG or the ion-exchange resin leads to consistent waste reduction; therefore, E-factor distribution analysis has highlighted the environmental efficiency of this synthetic protocol. Nitrobenzene ; Transfer hydrogenation ; Catalysis ; Chemistry ; Copper ; Reuse ; Packed bed ; Combinatorial chemistry ; Chemical engineering ; Organic chemistry ; Chromatography ; Waste management Nanomaterials for catalytic reactions ; Asymmetric Hydrogenation and Catalysis ; Innovative Microfluidic and Catalytic Techniques Innovation
Authors: Burak Erdönmez | Mehlika Dilek Altıntop | Gülşen Akalın Çiftçi | Ahmet Özdemır | Abdulilah Ece
Source: ACS Omega (article, 2023-05-24)
Field: Chemistry — Organic Chemistry

Design, Synthesis, and Evaluation of a New Series of Hydrazones as Small-Molecule Akt Inhibitors for NSCLC Therapy In an endeavor to identify small molecules for the management of non-small-cell lung carcinoma, 10 new hydrazone derivatives (<b>3a-j</b>) were synthesized. MTT test was conducted to examine their cytotoxic activities against human lung adenocarcinoma (A549) and mouse embryonic fibroblast (L929) cells. Compounds <b>3a</b>, <b>3e</b>, <b>3g</b>, and <b>3i</b> were determined as selective antitumor agents on A549 cell line. Further studies were conducted to figure out their mode of action. Compounds <b>3a</b> and <b>3g</b> markedly induced apoptosis in A549 cells. However, both compounds did not show any significant inhibitory effect on Akt. On the other hand, <i>in vitro</i> experiments suggest that compounds <b>3e</b> and <b>3i</b> are potential anti-NSCLC agents acting through Akt inhibition. Furthermore, molecular docking studies revealed a unique binding mode for compound <b>3i</b> (the strongest Akt inhibitor in this series), which interacts with both hinge region and acidic pocket of Akt2. However, it is understood that compounds <b>3a</b> and <b>3g</b> exert their cytotoxic and apoptotic effects on A549 cells <i>via</i> different pathway(s). Protein kinase B ; A549 cell ; Chemistry ; Apoptosis ; Cytotoxic T cell ; In vitro ; Cell culture ; PI3K/AKT/mTOR pathway ; Cancer research ; Stereochemistry ; Pharmacology ; Biochemistry ; Biology ; Genetics Synthesis and biological activity ; Quinazolinone synthesis and applications ; PI3K/AKT/mTOR signaling in cancer
Authors: Jinglin Fu | Yang Liu
Source: Chemosensors (article, 2023-09-03)
Field: Materials Science — Materials Chemistry

Single-Atom Nanomaterials in Electrochemical Sensors Applications In recent years, the development of highly sensitive sensors has become a popular research topic. Some functional nanomaterials occupy an important position in the sensing field by virtue of their unique structures and catalytic properties, but there are still problems such as low sensitivity and poor specificity. Single-atom nanomaterials (SANs) show significant advantages in amplifying sensing signals and improving sensor interference resistance due to their high atomic utilization, structural simplicity, and homogeneity. They are expected to achieve high sensitivity and high specificity monitoring by modulating the active sites. In this review, the recent progress on SANs for electrochemical sensing applications was summarized. We first briefly summarize the features and advantages of single-atom catalysts. Then recent advances in the regulation of reaction sites in noble and non-noble metal-based SANs, including the introduction of defects in the carrier, other metal atoms, and ligand atoms, were highlighted. After that, the SANs for the construction of electrochemical, electrochemiluminescent (ECL), and photoelectrochemical (PEC) sensors and their applications in biochemical and environmental analysis were demonstrated. Finally, the future research aspect of SANs-based electrochemical sensing and the challenges of the SANs design and structure-properties revelation were illustrated, giving guidance on sensitive and accurate biosensing toward clinic diagnostic and environmental analysis. Nanomaterials ; Nanotechnology ; Materials science ; Noble metal ; Biosensor ; Electrochemistry ; Characterization (materials science) ; Metal ; Chemistry ; Physical chemistry Advanced Nanomaterials in Catalysis ; Advanced biosensing and bioanalysis techniques ; Electrochemical Analysis and Applications
Authors: Hafsa Iqbal | Tashfeen Akhtar | Muhammad Haroon | Aydın Aktaş | Ehsaan Tahir | Muhammad Ehsan
Source: Chemistry & Biodiversity (article, 2023-04-13)
Field: Chemistry — Organic Chemistry

Synthesis of Thiazole‐Chalcone Hybrid Molecules: Antioxidant, Alpha(α)‐Amylase Inhibition and Docking Studies The molecular hybrid approach is very significant to combat various drug-resistant disorders. A simple, convenient, and cost-effective synthesis of thiazole-based chalcones is accomplished, using a molecular hybrid approach, in two steps. The compound 1-(2-phenylthiazol-4-yl)ethanone (3) was used as the main intermediate for the synthesis of 3-(arylidene)-1-(2-phenylthiazol-4-yl)prop-2-en-1-ones (4a-f). Thin layer chromatography was used to testify the formation and purity of all synthesized compounds. Further structural confirmation of all compounds was achieved via different spectroscopic techniques (UV, FT-IR, <sup>1</sup> H- and <sup>13</sup> C-NMR) and elemental analysis. All synthesized compounds were tested for their α-amylase inhibition and antioxidant potential. The cytotoxic property of compounds was also tested with in vitro haemolytic assay. All tested compounds showed moderate to excellent α-amylase inhibition and antioxidant activity. All tested compounds are found safe to use due to their less toxicity when compared to the standard Triton X. The molecular docking simulation study of all synthesized compounds was also conducted to examine the best binding interactions with human pancreatic α-amylase (pdb: 4 W93) using AutodockVina. The molecular docking results authenticated the in vitro amylase inhibition results, i.e., 3-(3-Methoxyphenyl)-1-(2-phenylthiazol-4-yl)prop-2-en-1-one (4e) exhibited lowest IC<sub>50</sub> value 54.09±0.11 μM with a binding energy of -7.898 kcal/mol. Chemistry ; Chalcone ; Thiazole ; Docking (animal) ; Antioxidant ; Amylase ; IC50 ; Stereochemistry ; Proton NMR ; In vitro ; Combinatorial chemistry ; Enzyme ; Organic chemistry ; Biochemistry Synthesis and biological activity ; Synthesis and Characterization of Heterocyclic Compounds ; Click Chemistry and Applications
Authors: Yujia Cheng | Guang Yu
Source: Molecules (review, 2023-11-08)
Field: Materials Science — Materials Chemistry

Application and Research Status of Long-Wavelength Fluorescent Carbon Dots This article discusses the application and research status of long-wavelength fluorescent carbon dots. Currently, there are two main methods for synthesising carbon dots (CDs), either from top to bottom, according to the bulk material, or from bottom to top, according to the small molecules. In previous research, mainly graphite and carbon fibres were used as raw materials with which to prepare CDs, using methods such as arc discharge, laser corrosion, and electrochemistry. These preparation methods have low quantum efficiencies and afford CDs that are limited to blue short-wavelength light emissions. With advancing research, the raw materials used for CD preparation have expanded from graphite to biomaterials, such as strawberry, lime juice, and silkworm chrysalis, and carbon-based molecules, such as citric acid, urea, and ethylenediamine (EDA). The preparation of CDs using carbon-based materials is more rapid and convenient because it involves the use of microwaves, ultrasonication, and hydrothermal techniques. Research on developing methods through which to prepare CDs has made great progress. The current research in this regard is focused on the synthesis of CDs, including long-wavelength fluorescent CDs, with a broader range of applications. Fluorescence ; Carbon fibers ; Materials science ; Graphite ; Nanotechnology ; Quantum dot ; Raw material ; Chemistry ; Organic chemistry ; Metallurgy ; Optics Carbon and Quantum Dots Applications ; Nanocluster Synthesis and Applications ; Mercury impact and mitigation studies
Authors: Zhilin Liu | Rui Zhang | Hailong Xiong | Liangliang Zhang | Junzhi Li | Luoqi Wang | Zhen‐An Qiao
Source: Advanced Materials Interfaces (article, 2023-03-03)
Field: Materials Science — Materials Chemistry

Swelling‐Induced Structural Transformation Strategy: Controllable Synthesis of 2D Porous Polypyrrole/MXene Heterostructures with Tunable Pore Structures Abstract 2D porous polymers have received great attention in many fields. Particularly, 2D porous polymers are considered as potential electrode materials for supercapacitors. However, the controllable synthesis of 2D porous polymers is not only faced with the difficulty in precisely controlling the reaction dynamics but is also challenged by the complex pore structure fabrication. In this paper, a swelling‐induced structural transformation strategy for the construction of 2D porous polypyrrole/MXene heterostructures (2D porous PPy/MXene) is proposed. The obtained 2D porous PPy/MXene samples own similar chemical compositions with adjusted pore structures (cylindrical mesostructure, spherical mesostructure, and spherical macrostructure), high specific surface areas (≈129–188 m 2 g −1 ), and tunable pore sizes (≈7.8–52 nm). Due to the fast transport and diffusion of electrolytes and more electrode/electrolyte interface offered by cylindrical mesopores with high specific surface areas, the 2D porous PPy/MXene shows superior supercapacitor performances. This work sheds light on the effect of pore structures on supercapacitor performances of 2D porous polymers, and also provides clues for the fabrication of 2D porous polymers with tailorable pore structures as high‐performance energy storage materials. Materials science ; Polypyrrole ; Supercapacitor ; Porosity ; Polymer ; Electrolyte ; Fabrication ; Mesoporous material ; Heterojunction ; Nanotechnology ; Chemical engineering ; Porous medium ; Electrode ; Composite material ; Capacitance ; Optoelectronics ; Polymerization ; Organic chemistry MXene and MAX Phase Materials ; Supercapacitor Materials and Fabrication ; Covalent Organic Framework Applications
Authors: Qingsong Zhao | N. Xiang | Shiting Wen | Haibo Huo | Qiaoyan Li
Source: Catalysts (article, 2023-01-05)
Field: Materials Science — Materials Chemistry

ZIF-67 Derived Cu-Co Mixed Oxides for Efficient Catalytic Oxidation of Formaldehyde at Low-Temperature It is still an intractable problem to exploit high-efficient Co-based catalysts for low-temperature HCHO oxidation. Herein, we synthesized a series of Cu-doped Co3O4 catalysts (Cu1Co8, Cu1Co4, and Cu1Co2 corresponded to 1/8, 1/4, and 1/2 of Cu/Co molar ratios, respectively) via in situ pyrolysis of bimetal Cu-ZIF-67 precursors and the pure Co3O4 sample was also prepared through directly annealing monometal ZIF-67 for comparison. Performance tests of HCHO oxidation found that Cu doping remarkably enhanced the low-temperature HCHO oxidation performance of Co3O4 sample, and thereinto the Cu1Co4 possessed the optimal HCHO oxidation activity, which achieved 90% HCHO conversion at 108 °C. The characterization results revealed that the stronger interaction between Cu and Co species (Co2+ + Cu2+ ↔ Co3+ + Cu+) of Cu1Co4 not only facilitates the formation of defect sites, Co3+ and surface adsorbed oxygen species but also improves its low-temperature reducibility, and consequently resulting in its superior HCHO oxidation performance. Furthermore, the in-situ DRIFTS results suggested that the formaldehyde oxidation over Cu1Co4 followed HCHO → H2CO2 → HCOO− → CO32− → CO2 pathway. The present work provides a novel and facile approach to fabricating highly effective Co-based catalysts for low-temperature HCHO oxidation. Catalysis ; Formaldehyde ; Bimetal ; In situ ; Molar ratio ; Chemistry ; Adsorption ; Catalytic oxidation ; Materials science ; Inorganic chemistry ; Physical chemistry ; Organic chemistry Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Advanced Photocatalysis Techniques
Authors: Yong Liu | Ning Duan | Linhua Jiang | Hongping He | Han Cheng | Jiaqi Liao | Yanli Xu | Wen Cheng | Ying Chen | Guangbin Zhu | Fuyuan Xu
Source: SusMat (article, 2023-10-01)
Field: Chemistry — Electrochemistry

A new method to determine composition of sphalerite without secondary pollution based on CIELAB color space Abstract Currently, most of the methods for mineral materials analysis generate secondary pollution, which is detrimental to human health. For instance, traditional methods for sphalerite analysis in the zinc (Zn) smelting industry including chemical titration, atomic absorption spectrometry, and inductively coupled atomic emission spectroscopy. Colored indicators and toxic heavy metals are used in the analytical processes, causing severe pollution. For some methods, liquid is transformed into gaseous plasma, which is more dangerous to human health. Due to large quantities of sphalerite being used, secondary pollution cannot be ignored. This study proposes a green analysis method for the detection of sphalerite based on colorimetry, which does not generate secondary pollution. The results show that the strong substitution ability of iron (Fe) for Zn contributes to their inverse correlation in contents. The lattice parameters decrease with the increasing Fe content, resulting in a darker coloration. Here, key colorimetry parameters of L*, a*, and b* show clear linear correlations with the Zn and Fe contents. Compared with traditional approaches, this new method is environmental friendly with high sensitivity and accuracy. The relative error and relative standard deviation were less than 10% and 5%, respectively. This study provides a significant reference for nonpollution determination of other mineral materials. Sphalerite ; Pollution ; Chemistry ; Zinc ; Colorimetry ; Environmental chemistry ; Smelting ; Atomic absorption spectroscopy ; Analytical Chemistry (journal) ; Titration ; Mineralogy ; Inorganic chemistry ; Pyrite ; Chromatography Electrochemical Analysis and Applications ; Metal Extraction and Bioleaching ; Extraction and Separation Processes
Authors: Yueyang Zhang | Lisi Ai | Yongsheng Gong | Yanxia Jin
Source: Biotechnology and Bioengineering (review, 2023-06-27)
Field: Materials Science — Materials Chemistry

Preparation and usage of nanomaterials in biomedicine Nanotechnology is one of the most promising and decisive technologies in the world. Nanomaterials, as the primary research aspect of nanotechnology, are quite different from macroscopic materials because of their unique optical, electrical, magnetic, thermal properties, and more robust mechanical properties, which make them play an essential role in the field of materials science, biomedical field, aerospace field, and environmental energy. Different preparation methods for nanomaterials have various physical and chemical properties and are widely used in different areas. In this review, we focused on the preparation methods, including chemical, physical, and biological methods due to the properties of nanomaterials. We mainly clarified the characteristics, advantages, and disadvantages of different preparation methods. Then, we focused on the applications of nanomaterials in biomedicine, including biological detection, tumor diagnosis, and disease treatment, which provide a development trend and promising prospects for nanomaterials. Biomedicine ; Nanomaterials ; Nanotechnology ; Chemistry ; Biochemical engineering ; Materials science ; Engineering ; Biology ; Bioinformatics Nanoparticles: synthesis and applications ; Nanoparticle-Based Drug Delivery ; Advanced Nanomaterials in Catalysis
Authors: Deyber Arley Vargas Medina | Asdrubal Lozada-Blanco | Julie Paulin García Rodríguez | Fernando Mauro Lanças | Álvaro J. Santos‐Neto
Source: HardwareX (article, 2023-08-04)
Field: Chemistry — Spectroscopy

An open-source smart fraction collector for isocratic preparative liquid chromatography Preparative liquid chromatography is a technique for separating complex samples or isolating pure compounds from complex extracts. It involves eluting samples through a packed column and selectively collecting or isolating the separated bands in a sequence of fractions. Depending on the column length and the sample complexity, a large number of fractions may be obtained, making fraction collection a laborious and time-consuming process. Manual fraction collection is also tedious, error-prone, less reproducible, and susceptible to contamination. Several commercial and lab-made solutions are available for automated fraction collection, but most systems do not synchronize with the instrument detector and collect fractions at fixed volumes or time intervals. We have assembled a low-cost Arduino-based smart fraction collector that can record the signal from the UV-vis detector of the chromatography instrument and enable the automated selective collection of the targeted bands. The system consists of a robot equipped with position sensors and a 3-way solenoid valve that switches the column effluent between the waste or collection positions. By proper programming, an Arduino board records the detector response and actuates the solenoid valve, the position sensors, and the stepper motors to collect the target chromatographic bands. Fraction (chemistry) ; Chromatography ; Detector ; Solenoid ; Solenoid valve ; Stepper ; Column (typography) ; Computer hardware ; Computer science ; Chemistry ; Materials science ; Nanotechnology ; Engineering ; Electrical engineering ; Telecommunications Analytical Chemistry and Chromatography ; Microfluidic and Capillary Electrophoresis Applications ; Innovative Microfluidic and Catalytic Techniques Innovation
Authors: Suraj Kumar Sahoo | Brent Harfmann | Lin Ai | Qiuwen Wang | Sudip Mohapatra | Amitava Choudhury | Pericles Stavropoulos
Source: Inorganic Chemistry (article, 2023-06-23)
Field: Chemistry — Organic Chemistry

Cationic Divalent Metal Sites (M = Mn, Fe, Co) Operating as Both Nitrene-Transfer Agents and Lewis Acids toward Mediating the Synthesis of Three- and Five-Membered<i>N</i>-Heterocycles The tripodal compounds [(TMG<sub>3</sub>trphen)M<sup>II</sup>-solv](PF<sub>6</sub>)<sub>2</sub> (M = Mn, Fe, Co; solv = MeCN, DMF) and bipodal analogues [(TMG<sub>2</sub>biphen)M<sup>II</sup>(NCMe)<sub><i>x</i></sub>](PF<sub>6</sub>)<sub>2</sub> (<i>x</i> = 3 for Mn, Fe; <i>x</i> = 2 for Co) and [(TMG<sub>2</sub>biphen)M<sup>II</sup>Cl<sub>2</sub>] have been synthesized with ligands that feature a triaryl- or diarylmethyl-amine framework and superbasic tetramethylguanidinyl residues (TMG). The dicationic M(II) sites mediate catalytic nitrene-transfer reactions between the imidoiodinane PhI═NTs (Ts = tosyl) and a panel of styrenes in MeCN to afford aziridines and low yields of imidazolines (upon MeCN insertion) with an order of productivity that favors the bipodal over the tripodal reagents and a metal preference of Fe > Co ≥ Mn. In CH<sub>2</sub>Cl<sub>2</sub>, the more acidic Fe(II) sites favor formation of 2,4-diaryl-<i>N</i>-tosylpyrrolidines by means of an in situ (3 + 2) cycloaddition of the initially generated 2-aryl-<i>N</i>-tosylaziridine with residual styrene. In the presence of ketone, 1,3-oxazolidines can be formed in practicable yields, involving a single-pot cycloaddition reaction of alkene, nitrene, and ketone (2 + 1 + 2). Mechanistic studies indicate that the most productive bipodal Fe(II) site mediates stepwise addition of nitrene to olefins to generate aziridines with good retention of stereochemistry and further enables aziridine ring opening to unmask a 1,3-zwitterion that can undergo cycloaddition with dipolarophiles (MeCN, alkene, ketone) to afford five-membered <i>N</i>-heterocycles. Chemistry ; Nitrene ; Cycloaddition ; Lewis acids and bases ; Alkene ; Medicinal chemistry ; Ketone ; Hydroamination ; Aziridine ; Allylic rearrangement ; Stereochemistry ; Catalysis ; Intramolecular force ; Organic chemistry ; Ring (chemistry) Synthesis and Catalytic Reactions ; Catalytic C–H Functionalization Methods ; Cyclopropane Reaction Mechanisms