jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Odeh A. O. Alshammari | Sawsan Maisara | Badriah Alshammari | Maha Raghyan Alshammari | Violeta Rakić | Jasmina M. Dimitrić Marković | Violeta Jevtović | Dušan Dimić
Source: Molecules (article, 2024-03-08)
Field: Chemistry — Inorganic Chemistry

Theoretical Insights into Different Complexation Modes of Dioxovanadium(V) Compounds with Pyridoxal Semicarbazone/Thiosemicarbazone/S-Methyl-iso-thiosemicarbazone Ligands Vanadium complexes have gained considerable attention as biologically active compounds. In this contribution, three previously reported dioxovanadium(V) complexes with pyridoxal semicarbazone, thiosemicarbazone, and S-methyl-iso-thiosemicarbazone ligands are theoretically examined. The intermolecular stabilization interactions within crystallographic structures were investigated by Hirshfeld surface analysis. These experimental structures were optimized at the B3LYP-D3BJ/6-311++G(d,p)(H,C,N,O,S)/def2-TZVP(V) level of theory, and crystallographic and optimized bond lengths and angles were compared. High correlation coefficients and low mean absolute errors between these two data sets proved that the selected level of theory was appropriate for the description of the system. The changes in structures and stability were examined by adding explicit solvent molecules. The Quantum Theory of Atoms in Molecules (QTAIM) was employed to analyze the intramolecular interactions with special emphasis on the effect of substituents. A good correlation between electron density/Laplacian and interatomic distance was found. Through molecular docking simulations towards Bovine Serum Albumin (BSA), the binding affinity of complexes was further investigated. The spontaneity of binding in the active position of BSA was shown. Further experimental studies on this class of compounds are advised. Semicarbazone ; Chemistry ; Intramolecular force ; Intermolecular force ; Molecule ; Pyridoxal ; Hydrogen bond ; Density functional theory ; Atoms in molecules ; Computational chemistry ; Crystallography ; Stereochemistry ; Enzyme ; Organic chemistry Vanadium and Halogenation Chemistry ; Metal complexes synthesis and properties ; Metal-Catalyzed Oxygenation Mechanisms
Authors: Sihan Yu | Matthew J. Webber
Source: Journal of Materials Chemistry B (review, 2024-01-01)
Field: Materials Science — Biomaterials

Engineering disease analyte response in peptide self-assembly A need to enhance the precision and specificity of therapeutic nanocarriers inspires the development of advanced nanomaterials capable of sensing and responding to disease-related cues. Self-assembled peptides offer a promising nanocarrier platform with versatile use to create precisely defined nanoscale materials. Disease-relevant cues can range from large biomolecules, such as enzymes, to ubiquitous small molecules with varying concentrations in healthy <i>versus</i> diseased states. Notably, pH changes (<i>i.e.</i>, H<sup>+</sup> concentration), redox species (<i>e.g.</i>, H<sub>2</sub>O<sub>2</sub>), and glucose levels are significant spatial and/or temporal indicators of therapeutic need. Self-assembled peptides respond to these cues by altering their solubility, modulating electrostatic interactions, or facilitating chemical transformations through dynamic or labile bonds. This review explores the design and construction of therapeutic nanocarriers using self-assembled peptides, focusing on how peptide sequence engineering along with the inclusion of non-peptidic components can link the assembly state of these nanocarriers to the presence of disease-relevant small molecules. Nanocarriers ; Analyte ; Peptide ; Nanotechnology ; Materials science ; Nanoscopic scale ; Drug delivery ; Chemistry ; Chromatography ; Biochemistry Supramolecular Self-Assembly in Materials ; Advanced biosensing and bioanalysis techniques ; Polydiacetylene-based materials and applications
Authors: Charles Ochonma | Smitha Francis | S.K. Biswas | Nagarjuna Gavvalapalli
Source: Chemical Communications (review, 2024-01-01)
Field: Materials Science — Materials Chemistry

Advancements in π-conjugated polymers: harnessing cycloalkyl straps for high-performance π-conjugated materials Pendant alkyl chains are widely used to successfully obtain a wide variety of soluble linear 1D π-conjugated polymers. Over the past several decades, a wide variety of π-conjugated polymers have been synthesized to realize the desired properties and improve the performance of organic electronic devices. However, this strategy is not suitable for generating soluble 2D-π-conjugated materials, including ladder polymers, nanoribbons, and 2D-π-conjugated polymers, due to strong van der Waals interactions between the ribbons and sheets. The drive to synthesize higher dimensional polymers and to enhance polymers' properties has spurred the exploration of a novel direction in materials chemistry-the synthesis of unconventional monomers and polymers. The Gavvalapalli research group has developed and used cycloalkyl straps containing aryl building blocks for the synthesis of conjugated polymers. These cycloalkyl straps, positioned either above or below the π-conjugation plane, have been shown to directly control the π-π interactions between the polymer chains. We have demonstrated that π-face masking cycloalkyl straps hinder interchain π-π interactions. The first part of this review article highlights the use of cycloalkyl straps for the synthesis of higher dimensional π-conjugated polymers. In this section, we discuss the synthesis of 2D-H-mers, dispersible hyperbranched π-conjugated polymers, and conjugated porous polymers without the pendant solubilizing chains. The second part of the feature article highlights how the cycloalkyl straps can be used to gain control over polymer-acceptor interactions, including the interaction strength and the location of the acceptor along the polymer backbone. We conclude the article with the future outlook on cycloalkyl strap-containing building blocks in the world of conjugated polymers. Conjugated system ; Dopant ; Polymer ; Materials science ; Aryl ; Nanotechnology ; Combinatorial chemistry ; Chemistry ; Organic chemistry ; Doping ; Composite material ; Optoelectronics Luminescence and Fluorescent Materials ; Covalent Organic Framework Applications ; Organoboron and organosilicon chemistry
Authors: Bing Zhong | Yin Zhang | Wei You | Yu Wang
Source: RSC Applied Polymers (article, 2024-06-18)
Field: Materials Science — Polymers and Plastics

Investigation of the influence of substituents on the dielectric properties of polyethylene derivatives A variety of PE derivatives containing different substituents can be prepared by Mitsunobu post-functionalization, which can effectively improve the dielectric properties and enhance the dielectric breakdown strength of the PE matrix. Substituent ; Polyethylene ; Dielectric ; Materials science ; Chemistry ; Organic chemistry ; Composite material ; Optoelectronics Synthesis and properties of polymers ; Polymer Nanocomposites and Properties
Authors: Mikhail N. Anisimov | Maksim А. Boichenko | Vitaly V. Shorokhov | Julia N. Borzunova | Marina Janibekova | Vadim V. Mustyatsa | Ilya A. Lifshits | Andrey Yu. Plodukhin | Иван А. Андреев | Нина К. Ратманова | Sergey S. Zhokhov | Elena A. Tarasenko | Daria A. Ipatova | А. А. Писарев | Ivan A. Vorobjev | Igor V. Trushkov | Оlga А. Ivanova | Nikita B. Gudimchuk
Source: RSC Medicinal Chemistry (article, 2024-10-15)
Field: Chemistry — Organic Chemistry

Synthesis and evaluation of tetrahydropyrrolo[1,2- <i>a</i> ]quinolin-1(2 <i>H</i> )-ones as new tubulin polymerization inhibitors Here we explored new 1,5-disubstituted pyrrolidin-2-ones 1, 2 and 5-aryl-3,3<i>a</i>,4,5-tetrahydropyrrolo[1,2-<i>a</i>]quinoline-1(2<i>H</i>)-ones 3 as inhibitors of tubulin polymerization. We evaluated their effects on microtubule dynamics <i>in vitro</i> and on the proliferation of A549 cells, using flow cytometry-based cell cycle analysis. The results were verified with phase-contrast microscopy in three cancer cell lines: A549, HeLa and MCF-7. Guided by molecular modeling of the interactions between tubulin and the most active of the identified compounds, we designed, synthesized, and tested the 3-hydroxyphenyl-substituted compound 3c. This compound was further shown to bind to the colchicine site of tubulin and reduce microtubule growth rates <i>in vitro</i>. Moreover, compound 3c arrested division of the A549 cells in the low micromolar range (IC<sub>50</sub> = 5.9 μM) and exhibited cytotoxicity against four different cell lines in the MTT assay for cell proliferation. Our findings demonstrate that 5-aryltetrahydropyrrolo[1,2-<i>a</i>]quinoline-1(2<i>H</i>)-one is a promising scaffold for the development of novel tubulin polymerization inhibitors. Tubulin ; Chemistry ; Polymerization ; Microtubule ; Combinatorial chemistry ; Organic chemistry ; Biology ; Cell biology ; Polymer Synthesis and Reactivity of Heterocycles ; Synthesis of Organic Compounds ; Synthesis and biological activity
Authors: Zhichen Zhang | Zhi‐Gang Gu | Jian Zhang
Source: Molecules (review, 2024-06-23)
Field: Chemistry — Inorganic Chemistry

Host–Guest Metal–Organic Frameworks-Based Long-Afterglow Luminescence Materials Long-afterglow materials have a broad of applications in optoelectronic devices, sensors, medicine and other fields due to their excellent luminescent properties. The host-guest long-afterglow MOFs material combines the advantages of multi-component characteristics and the stability of MOFs, which improves its luminous performance and expands its other properties. This review introduces the classification, synthesis and application of host-guest MOFs materials with long afterglow. Due to their rigid frames and multi-channel characteristics, MOFs can load common guest materials including rare earth metals, organic dyes, carbon dots, etc. The synthesis methods of loading guest materials into MOFs include solvothermal synthesis, post-encapsulation, post-modification, etc. Those long-afterglow host-guest MOFs have a wide range of applications in the fields of sensors, information security and biological imaging. Afterglow ; Luminescence ; Metal-organic framework ; Materials science ; Nanotechnology ; Rare earth ; Host (biology) ; Optoelectronics ; Chemistry ; Organic chemistry ; Metallurgy Metal-Organic Frameworks: Synthesis and Applications ; Nanoplatforms for cancer theranostics ; Molecular Sensors and Ion Detection
Authors: Peter McNeice | Ben L. Feringa
Source: Green Chemistry (review, 2024-01-01)
Field: Materials Science — Polymers and Plastics

CO <sub>2</sub> switchable solvents for sustainable dissolution, modification, and processing of cellulose materials: a critical review CO 2 switchable solvents provide a convenient and environmental method to dissolve and process cellulose. Dissolution ; Cellulose ; Chemical engineering ; Materials science ; Surface modification ; Chemistry ; Organic chemistry ; Engineering Polymer Foaming and Composites ; Lignin and Wood Chemistry ; Catalysis for Biomass Conversion
Authors: Silligandla Nazeer | Palli Sitaramulu | Kamma Yogendra | Shivani Dalal | Palnati Manoj Kumar | B. Sreedhar | Benjaram M. Reddy | Tumula Venkateshwar Rao
Source: New Journal of Chemistry (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Mesoporous ceria-supported vanadia catalysts for selective aerobic oxidation of ethylbenzene A series of mesoporous ceria-supported vanadium oxide catalysts were prepared and explored for aerobic oxidation of ethylbenzene to acetophenone without the involvement of any solvent or additive. Chemistry ; Ethylbenzene ; Mesoporous material ; Catalysis ; Inorganic chemistry ; Chemical engineering ; Organic chemistry Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Oxidative Organic Chemistry Reactions
Authors: Gábor Németi | Róbert Berkecz | Tam Minh Le | Zsolt Szakonyi | Antal Péter | István Ilisz
Source: Journal of Chromatography A (article, 2024-01-22)
Field: Chemistry — Spectroscopy

High-performance liquid chromatographic enantioseparation of azole analogs of monoterpene lactones and amides focusing on the separation characteristics of polysaccharide-based chiral stationary phases High-performance liquid chromatography-based enantioseparation of newly prepared azole analogs of monoterpene lactones and amides was studied. Effects of additives and mobile phase composition were evaluated both in normal and polar organic modes. Applying amylose tris-(3,5-dimethylphenylcarbamate) selector in normal and polar organic modes acid and base additives were found to affect the peak profiles, without significantly influencing the enantiorecognition ability of the studied selector. In most cases, differences observed in retention times and enantioselectivities were lower than 10 and 20 % under normal phase and polar organic conditions, respectively. Under normal phase conditions decreased retention was observed for all the studied analytes with increased eluent polarity. Interestingly, enantioselectivity was only slightly (<10 %) influenced by the variation in the n-hexane/2-propanol ratio between 80/20 and 20/80 v/v. In polar organic mode, five different neat solvents (acetonitrile, methanol, ethanol, 1-propanol, and 2-propanol) were tested, and the best results were obtained with acetonitrile and ethanol in the case of Lux Amylose-1 column with enantioresolutions most often above 2. Based on results obtained with amylose and cellulose-based columns the amylose tris-(3,5-dimethylphenylcarbamate) selector is found to offer a superior performance both in normal and polar organic modes. When evaluating the possible effects of the selector immobilization, no striking differences were found in the normal phase. Usually, enantioselectivities and resolutions were higher (10-20 %), while retention factors of the first peaks were lower (20-30 %), on the coated-type column. In contrast, in polar organic mode, the retention characteristics and enantiorecognition ability of the coated and immobilized selectors were heavily affected by the nature of the polar solvent. Special attention has been paid to the history-dependent behavior of polysaccharide-based selectors. A confidence interval-based evaluation is suggested to help comparison of the histereticity observed in different systems. Several examples are shown to confirm that the recently discovered hysteresis is a common characteristic of polysaccharide-based selectors. Chemistry ; Acetonitrile ; Amylose ; Chromatography ; Methanol ; Cellulose ; Polar ; Phase (matter) ; High-performance liquid chromatography ; Solvent ; Organic chemistry Analytical Chemistry and Chromatography ; Microfluidic and Capillary Electrophoresis Applications ; Chromatography in Natural Products
Authors: M. G. Peña-Juárez | B. A. Velázquez Balderas | A. Almendarez‐Camarillo | Emmanuel J. Gutiérrez | Leticia López‐Zamora | J. A. González-Calderón
Source: Polymer Composites (article, 2024-07-21)
Field: Materials Science — Biomaterials

Enhancing the photostability and mechanical properties of poly‐lactic acid ( <scp>PLA</scp> ) composites with glutaric acid functionalized titanium dioxide ( <scp> TiO <sub>2</sub> </scp> ) Abstract The performance of Poly(lactic acid) (PLA) composites reinforced with functionalized titanium dioxide (TiO 2 ) nanoparticles in rutile and anatase crystalline phases were systematically investigated. The results underline that the incorporation of TiO 2 , regardless of its crystalline structure, significantly enhances PLA's crystallinity by 85%. Notably, rutile TiO 2 , when functionalized with higher glutaric acid concentrations, was an effective crystallinity booster by 95%, passing from 20.39% to 39.58% crystallinity for the PLA/TiO 2 R20 + 10% system. Furthermore, this research elucidates that the selection between anatase and rutile phases plays a vital role in the photostabilization. Functionalized Rutile TiO 2 exhibited exceptional UV resistance, effectively inhibiting photodegradation; for example, after 15 days of exposure, the functionalized systems exhibited a 497.6% improvement for PLA/TiO 2 R10 + 5% (22.1 ± 2.5 MPa), while the PLA/TiO 2 R10 + 5% showed an 85.1% increase in composite stiffness (35.5 ± 3.5 MPa) after 7 days of degradation, in comparison with pristine PLA (19.2 ± 2.9 MPa). Anatase, conversely, displayed varying effects depending on concentration, acting as a stabilizer at lower levels and a promoter of degradation at higher concentrations. This knowledge enables the precise modifying of PLA composites for specific applications, balancing crystallinity, mechanical properties, and UV resistance for a diverse array of applications. Highlights TiO 2 enhances photostability in PLA confirming its potential as a UV stabilizer. Comparing anatase and rutile phase: Unveiling PLA composite dynamics. Glutaric acid on TiO 2 enhances PLA composite strength significantly. Optimal acid concentration key to composite performance. Tailored PLA composites balance crystallinity, mechanics, and UV resistance. Materials science ; Lactic acid ; Titanium dioxide ; Composite material ; Glutaric acid ; Titanium ; Organic chemistry ; Metallurgy ; Bacteria ; Chemistry biodegradable polymer synthesis and properties ; Silicone and Siloxane Chemistry ; Carbon dioxide utilization in catalysis
Authors: Aurélien Beato | Romain Haudecoeur | Benjamin Boucherle | Marine Peuchmaur
Source: Chemistry - A European Journal (article, 2024-02-19)
Field: Chemistry — Organic Chemistry

Expanding Chemical Frontiers: Approaches for Generating Diverse and Bioactive Natural Product‐Like Compounds Libraries from Extracts The realms of natural products and synthetic compounds exhibit distinct chemical spaces that not only differ but also complement each other. While the convergence of these two domains has been explored through semisynthesis and conventional pharmacomodulation endeavours applied to natural frameworks, a recent and innovative approach has emerged that involves the combinatorial generation of libraries of 'natural product-like compounds' (NPLCs) through the direct synthetic derivatization of natural extracts. This has led to the production of numerous NPLCs that incorporate structural elements from both their natural (multiple saturated rings, oxygen content, chiral centres) and synthetic (aromatic rings, nitrogen and halogen content, drug-like properties) precursors. Through careful selection of extracts and reagents, specific bioactivities have been achieved, and this strategy has been deployed in various ways, showing great promise without reaching its full potential to date. This review seeks to provide an overview of reported examples involving the chemical engineering of extracts, showcasing a spectrum of natural product alterations spanning from simple substitutions to complete scaffold remodelling. It also includes an analysis of the accomplishments, perspectives and technical challenges within this field. Semisynthesis ; Natural product ; Biochemical engineering ; Combinatorial chemistry ; Synthetic biology ; Chemistry ; Computer science ; Organic chemistry ; Nanotechnology ; Computational biology ; Biology ; Materials science ; Engineering Synthetic Organic Chemistry Methods ; Microbial Natural Products and Biosynthesis ; Asymmetric Synthesis and Catalysis
Authors: Eric K. Marecki | Kwang W. Oh | Paul R. Knight | Bruce A. Davidson
Source: Biomicrofluidics (review, 2024-09-01)
Field: Materials Science — Biomaterials

Poly(lactic-co-glycolic acid) nanoparticle fabrication, functionalization, and biological considerations for drug delivery Nanoparticles can be used for drug delivery and consist of many sizes and chemical compositions. They can accommodate a diverse population of drugs and can be made to target specific areas of the body. Fabrication methods generally follow either top-down or bottom-up manufacturing techniques, which have differing production controls, which determine nanoparticle characteristics including but not limited to size and encapsulation efficiency. Functionalizing these nanoparticles is done to add drugs, prevent aggregation, add positive charge, add targeting, etc. As the nanoparticles reach the target cells, cellular uptake occurs, drug is released, and the nanoparticle is broken down. Poly(lactic-co-glycolic acid) (PLGA) nanoparticles have often been used for drug delivery applications as they have shown minimal toxicity, which has helped with US FDA approval. This review breaks down PLGA nanoparticle fabrication, functionalization, and biological considerations. Glycolic acid ; PLGA ; Nanoparticle ; Nanotechnology ; Drug delivery ; Surface modification ; Fabrication ; Drug ; Materials science ; Targeted drug delivery ; Lactic acid ; Chemistry ; Pharmacology ; Medicine Nanoparticle-Based Drug Delivery ; Advanced Drug Delivery Systems ; Graphene and Nanomaterials Applications
Authors: Xing Zhu | Chenxi Du | Bo Gao | Bin He
Source: Nature Communications (article, 2024-06-08)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Artificial cellulosic leaf with adjustable enzymatic CO2 sequestration capability Developing artificial leaves to address the environmental burden of CO<sub>2</sub> is pivotal for advancing our Net Zero Future. In this study, we introduce EcoLeaf, an artificial leaf that closely mimics the characteristics of natural leaves. It harnesses visible light as its sole energy source and orchestrates the controlled expansion and contraction of stomata and the exchange of petiole materials to govern the rate of CO<sub>2</sub> sequestration from the atmosphere. Furthermore, EcoLeaf has a cellulose composition and mechanical strength similar to those of natural leaves, allowing it to seamlessly integrate into the ecosystem during use and participate in natural degradation and nutrient cycling processes at the end of its life. We propose that the carbon sequestration pathway within EcoLeaf is adaptable and can serve as a versatile biomimetic platform for diverse biogenic carbon sequestration pathways in the future. Cellulosic ethanol ; Enzyme ; Cellulose ; Carbon sequestration ; Chemistry ; Biology ; Biochemistry ; Carbon dioxide ; Ecology Supercapacitor Materials and Fabrication ; Carbon Dioxide Capture Technologies ; Biofuel production and bioconversion
Authors: Jianzhi Xu | Zhen-Chao Long | Zuo‐Chang Chen | Chang-Feng Zhu | Hong‐Guang Xu | Jianwei Zheng | Ewald Janssens | Wei‐Jun Zheng | Gao‐Lei Hou | Su‐Yuan Xie
Source: ACS Catalysis (article, 2024-09-20)
Field: Chemistry — Organic Chemistry

Disentangling the Catalytic Mechanisms of C<sub>60</sub>-Buffered Cu/SiO<sub>2</sub> Catalyst for DMO-to-EG Conversion Both ethylene glycol and methyl glycolate, which can be synthesized by hydrogenating dimethyl oxalate, are important chemical feedstocks, and understanding the mechanistic details underlying those hydrogenation reactions is of pivotal importance for the design of high-performance catalysts. In this work, we employ carefully constructed model cluster catalysts, including Cu4, C60Cu, C60Cu3, and C60Cu4, to mimic the widely utilized Cu/SiO2 catalyst and the recently discovered C60-buffered Cu/SiO2 catalyst based on joint efforts from mass spectrometry, photoelectron spectroscopy, density functional theory calculations, and molecular dynamics simulations. We explored the catalytic mechanisms of the hydrogenation of dimethyl oxalate catalyzed by our model cluster catalysts and uncovered the possibility to tune the product selectively by changing the copper cluster size. Our results reveal important geometric and electronic effects of C60 in promoting the catalytic reactions by reversibly accepting and donating, i.e., serving as an electron buffer, electrons to the adsorbed copper, resulting in the alternating formation of Cu0 and Cuδ+ sites in different steps of the hydrogenation reactions. These oxidation state changes are crucial for the hydrogenation and stabilization of the reaction intermediates. Catalysis ; Chemistry ; Organic chemistry Fullerene Chemistry and Applications ; Catalytic Processes in Materials Science ; Nanomaterials for catalytic reactions