jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Anthony Nina‐Diogo | Benoı̂t Bertrand | Serge Thorimbert | Geoffrey Gontard | Sehr Nassem‐Kahn | Andrea Echeverri | Julia Contreras‐García | Clémence Allain | Gilles Lemercier | E. Luppi | Candice Botuha
Source: Advanced Optical Materials (article, 2023-04-20)
Field: Chemistry — Physical and Theoretical Chemistry

3‐Hydroxypyridinyl‐Substituted‐1,2,4‐Triazoles as New ESIPT Based Fluorescent Dyes: Synthesis and Structure–Fluorescence Properties Correlations Abstract This report presents the design, synthesis, and photophysical study of two new series of promising fluorescent trisubstituted triazoles, 3‐hydroxypyridinyl substituted‐1,2,4‐triazoles (PyOHTr) and 2‐pyridonyl substituted‐1,2,4‐triazoles (PyCOTr). An excited state intramolecular proton transfer (ESIPT) fluorescence mechanism is evidenced for PyOHTr molecules by ab initio theoretical calculations. These fluorescent dyes possess unique optical properties such as large Stokes shifts, dual emission, solvatochromism, solid‐state emission and, for one of them, a white light emission, rendering them particularly attractive for future applications in both medicinal chemistry and materials science. Fluorescence ; Solvatochromism ; Intramolecular force ; Materials science ; Stokes shift ; Photochemistry ; Molecule ; Excited state ; Aggregation-induced emission ; Chemistry ; Organic chemistry ; Optics ; Atomic physics Photochemistry and Electron Transfer Studies ; Luminescence and Fluorescent Materials ; Organic Light-Emitting Diodes Research
Authors: Lamb Justin | Futa Koyama | Noriyuki Suzuki | Yumiko Suzuki
Source: Organic Chemistry Frontiers (article, 2023-11-10)
Field: Chemistry — Organic Chemistry

Carbon atom insertion into <i>N</i>-heterocyclic carbenes to yield 3,4-dihydroquinoxalin-2(1<i>H</i>)-ones A molecular editing strategy to construct quinoxalinones from chromones and benzimidazolylidene N -heterocyclic carbenes (NHCs) was developed. The C2 atoms of the chromones were incorporated into the quinoxalinones via ring expansion of the NHCs. Chemistry ; Yield (engineering) ; Ring (chemistry) ; Carbon atom ; Atom (system on chip) ; Carbon fibers ; Combinatorial chemistry ; Medicinal chemistry ; Stereochemistry ; Organic chemistry ; Composite number ; Metallurgy ; Parallel computing Synthesis and Biological Evaluation ; N-Heterocyclic Carbenes in Organic and Inorganic Chemistry ; Catalytic Cross-Coupling Reactions
Authors: Muhammad Akram | Abid Rashid | Hina Anwar | Fahad Said Khan | Chukwudi Jude Chikwendu | Edward Chukwuemeke Destiny | Chinweike U. Dokubo | Akaun Ifeanyi | Chukwuemelie Zedech Uche | Michael Chinedu Olisah | Chukwuebuka Egbuna
Source: Scicom Journal of Medical and Applied Medical Sciences (article, 2023-09-13)
Field: Materials Science — Materials Chemistry

Exploring the Frontiers of Green Nanotechnology: Advancing Biomedicine, Herbonanoceuticals, Environment, and Sustainability Green nanotechnology represents a burgeoning field that holds immense promise in the realm of nutraceuticals and pharmaceuticals. This comprehensive review explores the multifaceted applications of green nanotechnology, offering an extensive analysis of its potential and current achievements in these vital sectors. The utilization of plant extracts and natural compounds as reducing and stabilizing agents for nanoparticles is a key focus of this review. The discussion encompasses various synthesis techniques, shedding light on the innovative developments and methods that researchers employ to harness the full potential of green nanotechnology. The array of applications covered in this review spans applications in drug delivery systems and nanomedicine to imaging and diagnostics and environmental applications. We underscore the significance of maintaining nanoparticle stability and bioavailability throughout their journey within the body, addressing critical issues related to nanotoxicology, in vivo testing, and formulation development. Furthermore, this review emphasizes the pivotal role of green nanotechnology in nutraceuticals and pharmaceuticals by elucidating its contributions to enhanced drug efficacy, reduced side effects, and improved patient outcomes. In conclusion, the blend of green nanotechnology with nutraceuticals and pharmaceuticals offers a remarkable opportunity to revolutionize the healthcare landscape. By harnessing the potential of plant-derived nanoparticles and innovative synthesis methods, researchers and industries alike are poised to unlock new frontiers in drug delivery, diagnostics, and patient care. Nanotechnology ; Applications of nanotechnology ; Nanomedicine ; Nutraceutical ; Impact of nanotechnology ; Biomedicine ; Sustainability ; Societal impact of nanotechnology ; Engineering ; Medicine ; Nanoparticle ; Materials science Nanoparticles: synthesis and applications ; Chemistry and Chemical Engineering
Authors: Mohammad I. Hosen | Yousef E. Mukhrish | Ahmed Hussain Jawhari | İsmail Çeli̇k | Meryem Erol | Emad M. Abdallah | Mohammed Al‐Ghorbani | Mohammed Baashen | Faisal A. Almalki | Hamid Laaroussi | Taïbi Ben Hadda | Sarkar M. A. Kawsar
Source: Molecules (article, 2023-03-13)
Field: Chemistry — Organic Chemistry

Design, Synthesis, In Silico and POM Studies for the Identification of the Pharmacophore Sites of Benzylidene Derivatives Due to the uneven distribution of glycosidase enzyme expression across bacteria and fungi, glycoside derivatives of antimicrobial compounds provide prospective and promising antimicrobial materials. Therefore, herein, we report the synthesis and characterization of six novel methyl 4,6-<i>O</i>-benzylidene-α-d-glucopyranoside (MBG) derivatives (<b>2</b>-<b>7</b>). The structures were ascertained using spectroscopic techniques and elemental analyses. Antimicrobial tests (zone of inhibition, MIC and MBC) were carried out to determine their ability to inhibit the growth of different Gram-positive, Gram-negative bacteria and fungi. The highest antibacterial activity was recorded with compounds <b>4</b>, <b>5</b>, <b>6</b> and <b>7</b>. The compounds with the most significant antifungal efficacy were <b>4</b>, <b>5</b>, <b>6</b> and <b>7</b>. Based on the prediction of activity spectra for substances (PASS), compounds <b>4</b> and <b>7</b> have promising antimicrobial capacity. Molecular docking studies focused on fungal and bacterial proteins where derivatives <b>3</b> and <b>6</b> exhibited strong binding affinities. The molecular dynamics study revealed that the complexes formed by these derivatives with the proteins L,D-transpeptidase Ykud and endoglucanase from <i>Aspergillus niger</i> remained stable, both over time and in physiological conditions. Structure-activity relationships, including in vitro and in silico results, revealed that the acyl chains [lauroyl-(CH<sub>3</sub>(CH<sub>2</sub>)<sub>10</sub>CO-), cinnamoyl-(C<sub>6</sub>H<sub>5</sub>CH=CHCO-)], in combination with sugar, were found to have the most potential against human and fungal pathogens. Synthetic, antimicrobial and pharmacokinetic studies revealed that MBG derivatives have good potential for antimicrobial activity, developing a therapeutic target for bacteria and fungi. Furthermore, the Petra/Osiris/Molinspiration (POM) study clearly indicated the presence of an important (O1<sup>δ-</sup>----O2<sup>δ-</sup>) antifungal pharmacophore site. This site can also be explored as a potential antiviral moiety. Pharmacophore ; Antimicrobial ; In silico ; Chemistry ; Bacteria ; Aspergillus niger ; Antibacterial activity ; Docking (animal) ; Aspergillus fumigatus ; Stereochemistry ; Enzyme ; Biochemistry ; Microbiology ; Biology ; Organic chemistry Carbohydrate Chemistry and Synthesis ; Natural Antidiabetic Agents Studies ; Essential Oils and Antimicrobial Activity
Authors: Marwa El‐Azazy | Ahmed S. El‐Shafie | Reem Al-Mulla | Siham S. Hassan | Hassan Nimir
Source: Heliyon (article, 2023-04-26)
Field: Chemistry — Organic Chemistry

Enhanced adsorptive removal of rifampicin and tigecycline from single system using nano-ceria decorated biochar of mango seed kernel Pharmaceutically active compounds (PhACs) represent an emerging class of contaminants. With a potential to negatively impact human health and the ecosystem, existence of pharmaceuticals in the aquatic systems is becoming a worrying concern. Antibiotics is a major class of PhACs and their existence in wastewater signifies a health risk on the long run. With the purpose of competently removing antibiotics from wastewater, cost-effective, and copiously available waste-derived adsorbents were structured. In this study, mango seeds kernel (MSK), both as a pristine biochar (Py-MSK) and as a nano-ceria-laden (Ce-Py-MSK) were applied for the remediation of rifampicin (RIFM) and tigecycline (TIGC). To save time and resources, adsorption experiments were managed using a multivariate-based scheme executing the fractional factorial design (FrFD). Percentage removal (%R) of both antibiotics was exploited in terms of four variables: pH, adsorbent dosage, initial drug concentration, and contact time. Preliminary experiments showed that Ce-Py-MSK has higher adsorption efficiency for both RIFM and TIGC compared to Py-MSK. The %R was 92.36% for RIFM compared to 90.13% for TIGC. With the purpose of comprehending the adsorption process, structural elucidation of both sorbents was performed using FT-IR, SEM, TEM, EDX, and XRD analyses which confirmed the decoration of the adsorbent surface with the nano-ceria. BET analysis revealed that Ce-Py-MSK has a higher surface area (33.83 m<sup>2</sup>/g) contrasted to the Py-MSK (24.72 m<sup>2</sup>/g). Isotherm parameters revealed that Freundlich model best fit Ce-Py-MSK-drug interactions. A maximum adsorption capacity (<i>q</i><sub><i>m</i></sub>) of 102.25 and 49.28 mg/g was attained for RIFM and TIGC, respectively. Adsorption kinetics for both drugs conformed well with both pseudo-second order (PSO) and Elovich models. This study, therefore, has established the suitability of Ce-Py-MSK as a green, sustainable, cost-effective, selective, and efficient adsorbent for the treatment of pharmaceutical wastewater. Biochar ; Nano- ; Tigecycline ; Rifampicin ; Kernel (algebra) ; Materials science ; Chemistry ; Horticulture ; Biology ; Pyrolysis ; Mathematics ; Composite material ; Organic chemistry ; Antibiotics Nanomaterials for catalytic reactions ; Advanced Nanomaterials in Catalysis ; Adsorption and biosorption for pollutant removal
Authors: Monika Malik | Raffaele Senatore | Thierry Langer | Wolfgang Hölzer | Vittorio Pace
Source: Chemical Science (article, 2023-01-01)
Field: Chemistry — Organic Chemistry

Base-mediated homologative rearrangement of nitrogen–oxygen bonds of <i>N</i>-methyl-<i>N</i>-oxyamides Due to the well known reactivity of C(O)-N functionalities towards canonical C1-homologating agents (<i>e.g.</i> carbenoids, diazomethane, ylides), resulting in the extrusion of the <i>N</i>-centered fragment <i>en route</i> to carbonyl compounds, formal C1-insertions within N-O bonds still remain obscure. Herein, we document the homologative transformation of <i>N</i>-methyl-<i>N</i>-oxyamides - with high tolerance for diverse <i>O</i>-substituents - into <i>N</i>-acyl-<i>N</i>,<i>O</i>-acetals. Under controlled basic conditions, the <i>N</i>-methyl group of the same starting materials acts as a competent precursor of the methylene synthon required for the homologation. The logic is levered on the formation of an electrophilic iminium ion (<i>via</i> N-O heterolysis) susceptible to nucleophilic attack by the alkoxide previously expulsed. The procedure documents genuine chemocontrol and flexibility, as judged by the diversity of substituents placed on both amide and nitrogen linchpins. The mechanistic rationale was validated through experiments conducted on D-labeled materials which unambiguously attributed the origin of the methylene fragment to the <i>N</i>-methyl group of the starting compounds. Nitrogen ; Base (topology) ; Chemistry ; Oxygen ; Weak base ; Medicinal chemistry ; Stereochemistry ; Organic chemistry ; Mathematics Asymmetric Synthesis and Catalysis ; Advanced Synthetic Organic Chemistry ; Coordination Chemistry and Organometallics
Authors: Rui Li | Qingling Zhou | Min-Rui Tai | Kathryn Ashton-Mourney | Mathew I. Harty | Aaqil Rifai | Clare L. Parish | David R. Nisbet | Saiyi Zhong | Richard J. Williams
Source: Gels (review, 2023-03-06)
Field: Materials Science — Biomaterials

Simple Complexity: Incorporating Bioinspired Delivery Machinery within Self-Assembled Peptide Biogels Bioinspired self-assembly is a bottom-up strategy enabling biologically sophisticated nanostructured biogels that can mimic natural tissue. Self-assembling peptides (SAPs), carefully designed, form signal-rich supramolecular nanostructures that intertwine to form a hydrogel material that can be used for a range of cell and tissue engineering scaffolds. Using the tools of nature, they are a versatile framework for the supply and presentation of important biological factors. Recent developments have shown promise for many applications such as therapeutic gene, drug and cell delivery and yet are stable enough for large-scale tissue engineering. This is due to their excellent programmability-features can be incorporated for innate biocompatibility, biodegradability, synthetic feasibility, biological functionality and responsiveness to external stimuli. SAPs can be used independently or combined with other (macro)molecules to recapitulate surprisingly complex biological functions in a simple framework. It is easy to accomplish localized delivery, since they can be injected and can deliver targeted and sustained effects. In this review, we discuss the categories of SAPs, applications for gene and drug delivery, and their inherent design challenges. We highlight selected applications from the literature and make suggestions to advance the field with SAPs as a simple, yet smart delivery platform for emerging BioMedTech applications. Nanotechnology ; Drug delivery ; Computer science ; Tissue engineering ; Gene delivery ; Biocompatibility ; Biochemical engineering ; Materials science ; Engineering ; Biology ; Biomedical engineering ; Genetic enhancement ; Gene Supramolecular Self-Assembly in Materials ; RNA Interference and Gene Delivery ; Advanced biosensing and bioanalysis techniques
Authors: Feng Xu | Yilu Wu | Juan Wu | Daofei Lv | Jian Yan | Xun Wang | Xin Chen | Zewei Liu | Junjie Peng
Source: Molecules (article, 2023-08-10)
Field: Chemistry — Inorganic Chemistry

A Microporous Zn(bdc)(ted)0.5 with Super High Ethane Uptake for Efficient Selective Adsorption and Separation of Light Hydrocarbons Separating light hydrocarbons (C<sub>2</sub>H<sub>6</sub>, C<sub>3</sub>H<sub>8</sub>, and C<sub>4</sub>H<sub>10</sub>) from CH<sub>4</sub> is challenging but important for natural gas upgrading. A microporous metal-organic framework, Zn(bdc)(ted)<sub>0.5</sub>, based on terephthalic acid (bdc) and 1,4-diazabicyclo[2.2.2]octane (ted) ligands, is synthesized and characterized through various techniques, including powder X-ray diffraction (PXRD), scanning electron microscopy (SEM), thermogravimetric analysis (TGA), and porosity analysis. The adsorption isotherms of light hydrocarbons on the material are measured and the isosteric adsorption heats of CH<sub>4</sub>, C<sub>2</sub>H<sub>6</sub>, C<sub>3</sub>H<sub>8</sub>, and C<sub>4</sub>H<sub>10</sub> are calculated. The prediction of C2-4/C1 adsorption selectivities is accomplished using ideal adsorbed solution theory (IAST). The results indicate that the material exhibits exceptional characteristics, including a Brunauer-Emmett-Teller (BET) surface area of 1904 m<sup>2</sup>/g and a pore volume of 0.73 cm<sup>3</sup>/g. Notably, the material demonstrates remarkable C<sub>2</sub>H<sub>6</sub> adsorption capacities (4.9 mmol/g), while CH<sub>4</sub> uptake remains minimal at 0.4 mmol/g at 298 K and 100 kPa. These findings surpass those of most reported MOFs, highlighting the material's outstanding performance. The isosteric adsorption heats of C<sub>2</sub>H<sub>6</sub>, C<sub>3</sub>H<sub>8</sub>, and C<sub>4</sub>H<sub>10</sub> on the Zn(bdc)(ted)<sub>0.5</sub> are higher than CH<sub>4</sub>, suggesting a stronger interaction between C<sub>2</sub>H<sub>6</sub>, C<sub>3</sub>H<sub>8</sub>, and C<sub>4</sub>H<sub>10</sub> molecules and Zn(bdc)(ted)<sub>0.5</sub>. The molecular simulation reveals that Zn(bdc)(ted)<sub>0.5</sub> prefers to adsorb hydrocarbon molecules with richer C-H bonds and larger polarizability, which results in a stronger dispersion force generated by an adsorbent-adsorbate induced polarization effect. Therefore, the selectivity of C<sub>4</sub>H<sub>10</sub>/CH<sub>4</sub> is up to 180 at 100 kPa, C<sub>3</sub>H<sub>8</sub>/CH<sub>4</sub> selectivity is 67, and the selectivity of C<sub>2</sub>H<sub>6</sub>/CH<sub>4</sub> is 13, showing a great potential for separating C2-4 over methane. Adsorption ; Microporous material ; Octane ; Thermogravimetric analysis ; Metal-organic framework ; Chemistry ; Molecule ; Hydrocarbon ; Powder diffraction ; Selectivity ; BET theory ; Porosity ; Chemical engineering ; Physical chemistry ; Organic chemistry ; Crystallography ; Catalysis Metal-Organic Frameworks: Synthesis and Applications ; Carbon Dioxide Capture Technologies ; Covalent Organic Framework Applications
Authors: Elena Abyzova | Ilia Petrov | Il’ya Bril’ | Dmitry Cheshev | A. A. Ivanov | Maxim Khomenko | Andrey Averkiev | Maxim Fatkullin | Dmitry Kogolev | Evgeny Bolbasov | Aleksandar Matković | Jin‐Ju Chen | Raúl D. Rodriguez | Evgeniya Sheremet
Source: Polymers (article, 2023-12-05)
Field: Materials Science — Polymers and Plastics

Universal Approach to Integrating Reduced Graphene Oxide into Polymer Electronics Flexible electronics have sparked significant interest in the development of electrically conductive polymer-based composite materials. While efforts are being made to fabricate these composites through laser integration techniques, a versatile methodology applicable to a broad range of thermoplastic polymers remains elusive. Moreover, the underlying mechanisms driving the formation of such composites are not thoroughly understood. Addressing this knowledge gap, our research focuses on the core processes determining the integration of reduced graphene oxide (rGO) with polymers to engineer coatings that are not only flexible and robust but also exhibit electrical conductivity. Notably, we have identified a particular range of laser power densities (between 0.8 and 1.83 kW/cm<sup>2</sup>), which enables obtaining graphene polymer composite coatings for a large set of thermoplastic polymers. These laser parameters are primarily defined by the thermal properties of the polymers as confirmed by thermal analysis as well as numerical simulations. Scanning electron microscopy with elemental analysis and X-ray photoelectron spectroscopy showed that conductivity can be achieved by two mechanisms-rGO integration and polymer carbonization. Additionally, high-speed videos allowed us to capture the graphene oxide (GO) modification and melt pool formation during laser processing. The cross-sectional analysis of the laser-processed samples showed that the convective flows are present in the polymer substrate explaining the observed behavior. Moreover, the practical application of our research is exemplified through the successful assembly of a conductive wristband for wearable devices. Our study not only fills a critical knowledge gap but also offers a tangible illustration of the potential impact of laser-induced rGO-polymer integration in materials science and engineering applications. Graphene ; Oxide ; Electronics ; Materials science ; Polymer ; Nanotechnology ; Graphene oxide paper ; Composite material ; Electrical engineering ; Engineering ; Metallurgy Conducting polymers and applications ; Advanced Sensor and Energy Harvesting Materials ; Graphene research and applications
Authors: Shakeel Akram | Inzamam Ul Haq | J. Castellon | M. Tariq Nazir
Source: Energies (article, 2023-11-27)
Field: Materials Science — Materials Chemistry

Examining the Mechanism of Current Conduction at Varying Temperatures in Polyimide Nanocomposite Films Charge injection and conduction are fundamental phenomena that occur in dielectric materials when subjected to both low and high electric fields. This paper delves into the exploration of various conduction mechanisms, including space-charge-limited current (SCLC), Schottky charge injection, Poole–Frenkel, and hopping charge conduction, to elucidate the prevailing conduction mechanism in single and multilayer polyimide (PI)/SiO2 nanocomposite films across a range of temperatures. At elevated electric field strengths, the conduction behavior transitions from ohmic to exhibiting a non-linear current–voltage dependence. The investigation highlights that PI nanocomposite films display distinct conduction behaviors contingent on both the applied electric field and temperature conditions. The insights derived from this study provide valuable empirical groundwork and explanations for conducting current measurements in PI-based insulation systems, particularly in applications such as motor insulation for electric vehicles. Thermal conduction ; Electric field ; Polyimide ; Materials science ; Nanocomposite ; Space charge ; Poole–Frenkel effect ; Dielectric ; Condensed matter physics ; Schottky diode ; Ohmic contact ; Optoelectronics ; Electrical engineering ; Composite material ; Physics ; Engineering High voltage insulation and dielectric phenomena ; Dielectric materials and actuators ; Advanced Sensor and Energy Harvesting Materials
Authors: Jerry O. Adeyemi
Source: Scientia Pharmaceutica (article, 2023-07-07)
Field: Materials Science — Materials Chemistry

In Vitro Cytotoxicity and Antioxidant Studies of Dovyallis caffra-Mediated Cassiterite (SnO2) Nanoparticles Many medicinal plants found in Africa, such as Dovyallis caffra, have been reported to contain various bioactive compounds, which have been found to reduce metal salts into their corresponding metal-based nanoparticles. In this paper, the evaluation of synthesis, characterization, and biological properties of Dovyallis caffra-mediated cassiterite (SnO2) nanoparticles was carried out. The physicochemical properties of the synthesized material were investigated using X-ray diffraction (XRD), energy dispersive X-ray analysis (EDX), scanning electron microscopy (SEM), and transmission electron microscopy (TEM) techniques. The characterization studies revealed that the material possessed a single tetragonal cassiterite SnO2 phase, having a cluster-like foam appearance and an irregular spherical morphology with diameters ranging from 6.57 to 34.03 nm. The biological screening revealed that the prepared cassiterite (SnO2) nanoparticles exhibited cytotoxicity against the MCF-7 breast cancer cells, with an IC50 value of 62.33 µg mL−1, better than the standard drug 5-fluorouracil, with an IC50 value of 71.21 µg mL−1. The radical scavenging potential of the nanoparticles, using the DPPH assay, showed that it possessed a slightly better activity than ascorbic acid, a common antioxidant. These results suggest that the Dovyallis caffra-mediated cassiterite (SnO2) nanoparticles possess the potential to simultaneously generate and scavenge excess ROS, which in turn results in the exhibition of good cytotoxicity and antioxidant properties. Cassiterite ; Cytotoxicity ; Nanoparticle ; Antioxidant ; DPPH ; Ascorbic acid ; Nuclear chemistry ; Chemistry ; Scanning electron microscope ; Materials science ; Nanotechnology ; In vitro ; Organic chemistry ; Biochemistry ; Food science Nanoparticles: synthesis and applications ; Heavy Metals in Plants