jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Eun‐Gyeong Lee | Chinh Hoang Tran | Ju-Yeong Heo | Soyoung Kim | Ha-Kyung Choi | Byeong-Ryeol Moon | Il Kim
Source: Polymers (article, 2024-03-14)
Field: Chemistry — Organic Chemistry

Synthesis of Polyether, Poly(Ether Carbonate) and Poly(Ether Ester) Polyols Using Double Metal Cyanide Catalysts Bearing Organophosphorus Complexing Agents We developed a series of Zn(II)-Co(III) double metal cyanide (DMC) catalysts with exceptional activity for the ring-opening polymerization of various cyclic monomers by employing diverse organophosphorus compounds as complexing agents (CAs). The chemical structure and composition of DMC catalysts were investigated by commonly used analysis such as infrared and X-ray photoelectron spectroscopies, and elemental analysis combining with in situ NMR analysis to determine the complexation types of organophosphorus compounds the catalyst framework. The resulting catalysts exhibited very high turnover frequencies (up to 631.4 min<sup>-1</sup>) in the ring-opening polymerization (ROP) of propylene oxide and good efficiency for the ROP of ε-caprolactone. The resultant polyester polyols are suitable to use as an macroinitiator to produce well-defined poly(ester ether) triblock copolymers of 1800-6600 g mol<sup>-1</sup> and dispersity of 1.16-1.37. Additionally, the DMC catalysts bearing organophosphorus compounds CAs exhibited remarkable selectivity for the copolymerization of PO with CO<sub>2</sub>, yielding poly(ether carbonate) polyols with carbonate contents up to 34.5%. This study contributes to the development of efficient DMC catalytic systems that enable the synthesis of high-quality polyols for various applications. Ether ; Cyanide ; Catalysis ; Carbonate ; Metal ; Polymer chemistry ; Bearing (navigation) ; Chemistry ; Organic chemistry ; Materials science Chemical Synthesis and Reactions ; Synthetic Organic Chemistry Methods ; Carbon dioxide utilization in catalysis
Authors: Mohamed F. Zayed
Source: Cureus (article, 2024-05-20)
Field: Chemistry — Organic Chemistry

Quinazoline Derivatives as Targeted Chemotherapeutic Agents Most of the current chemotherapeutic medications are extremely toxic, exhibit little selectivity, and contribute to the emergence of treatment resistance. Consequently, the discovery of targeted chemotherapy drugs with high selectivity and low side effects is necessary for cancer treatment. The quinazoline system has a broad range and a long history of biological activities. Numerous quinazoline derivatives have been used to treat different types of cancer by working on various molecular targets. This review presents various chemical information, including molecular structure, design, and biological activity of some reported quinazolines that function by inhibiting four types of important molecular targets: dihydrofolate reductase, breast cancer resistant protein, poly-(ADP-ribose)-polymerase, and tubulin polymerization. Quinazoline ; Chemotherapeutic drugs ; Dihydrofolate reductase ; Drug ; Chemistry ; Pharmacology ; Cancer ; Computational biology ; Combinatorial chemistry ; Biology ; Biochemistry ; Enzyme ; Genetics Quinazolinone synthesis and applications ; Cancer therapeutics and mechanisms ; Synthesis and bioactivity of alkaloids
Authors: Elsa Anselmi | Bénédicte Claude-Montigny | Märt Lõkov | Carmen Kesküla | Jan Erik Soosaar | Sofja Tshepelevitsh | Thierry Billard | Emmanuel Magnier | Ivo Leito
Source: Chemistry - A European Journal (article, 2024-10-28)
Field: Chemistry — Organic Chemistry

Focus on Physico‐Chemical Properties of Sulfoximines: Acidity, Basicity and Lipophilicity Despite the numerous published syntheses and applications of sulfoximines, very few studies describe their physico-chemical properties and in particular their acidic, basic and lipophilic or hydrophilic characters. We report for the first time the acidity values (pK<sub>a</sub>) of fluorinated sulfoximines in water and in acetonitrile, as well as the basicity (pK<sub>aH</sub>) measurements of fluorinated and non-fluorinated sulfoximines in acetonitrile. The same sulfoximine library was also studied in terms of lipophilicity with measurement of the Hansch parameters of the sulfoximine moieties. Finally, these new data allowed us to optimize the N-alkylation reaction of fluorinated sulfoximines. Lipophilicity ; Acetonitrile ; Chemistry ; Alkylation ; Organic chemistry ; Computational chemistry ; Combinatorial chemistry ; Catalysis Synthesis and Catalytic Reactions ; Fluorine in Organic Chemistry ; Chemical Synthesis and Analysis
Authors: XingYun Liu | Jingduo Zhao | F. Liu | Zhizhong Xie | Xiaoyong Lei | Zhe Wang | Zerui Yang | Yusheng Zhou | Guotao Tang
Source: International Journal of Nanomedicine (article, 2024-10-01)
Field: Materials Science — Biomaterials

A Smart CA IX-Targeting and pH-Responsive Nano-Mixed Micelles for Delivery of FB15 with Superior Anti-Breast Cancer Efficacy AZA-P188/TPGS@FB15 hold promise as a potentially effective therapeutic way for breast cancer. Its targeted delivery system utilizing AZA as a carrier shows potential for improving the efficacy of FB15 in cancer therapy. Micelle ; Breast cancer ; Cancer ; Nano- ; Nanotechnology ; Chemistry ; Cancer research ; Materials science ; Medicine ; Internal medicine ; Organic chemistry Nanoparticle-Based Drug Delivery ; Peptidase Inhibition and Analysis ; Nanoplatforms for cancer theranostics
Authors: Christopher R. Travis | Hanne C. Henriksen | Jake R. Wilkinson | Noah K. Schomburg | Joseph W. Treacy | K.M. Kean | K. N. Houk | Marcey L. Waters
Source: Journal of the American Chemical Society (article, 2024-09-25)
Field: Chemistry — Physical and Theoretical Chemistry

WDR5 Binding to Histone Serotonylation Is Driven by an Edge–Face Aromatic Interaction with Unexpected Electrostatic Effects Histone serotonylation has emerged as a key post-translational modification. WDR5 preferentially binds to serotonylated histone 3 (H3), and this binding event has been associated with tumorigenesis. Herein, we utilize genetic code expansion, structure-activity relationship studies, and computation to study an edge-face aromatic interaction between WDR5 Phe149 and serotonin on H3 that is key to this protein-protein interaction. We find experimentally that this edge-face aromatic interaction is unaffected by modulating the electrostatics of the face component but is weakened by electron-withdrawing substituents on the edge component. Overall, these results elucidate that this interaction is governed by van der Waals forces as well as electrostatics of the edge ring, a result that clarifies discrepancies among previous theoretical models and model system studies of this interaction type. This is the first evaluation of the driving force of an edge-face aromatic interaction at a protein-protein interface and provides a key benchmark for the nature of these understudied interactions that are abundant in the proteome. Chemistry ; Enhanced Data Rates for GSM Evolution ; Face (sociological concept) ; Histone ; Computational chemistry ; Stereochemistry ; Biochemistry ; Artificial intelligence ; Gene Crystallography and molecular interactions ; Chemical Synthesis and Analysis ; Neuroscience and Neuropharmacology Research
Authors: Xiaolan Huang
Source: iScience (article, 2024-03-25)
Field: Materials Science — Materials Chemistry

Unveiling the role of inorganic nanoparticles in Earth’s biochemical evolution through electron transfer dynamics This article explores the intricate interplay between inorganic nanoparticles and Earth's biochemical history, with a focus on their electron transfer properties. It reveals how iron oxide and sulfide nanoparticles, as examples of inorganic nanoparticles, exhibit oxidoreductase activity similar to proteins. Termed "life fossil oxidoreductases," these inorganic enzymes influence redox reactions, detoxification processes, and nutrient cycling in early Earth environments. By emphasizing the structural configuration of nanoparticles and their electron conformation, including oxygen defects and metal vacancies, especially electron hopping, the article provides a foundation for understanding inorganic enzyme mechanisms. This approach, rooted in physics, underscores that life's origin and evolution are governed by electron transfer principles within the framework of chemical equilibrium. Today, these nanoparticles serve as vital biocatalysts in natural ecosystems, participating in critical reactions for ecosystem health. The research highlights their enduring impact on Earth's history, shaping ecosystems and interacting with protein metal centers through shared electron transfer dynamics, offering insights into early life processes and adaptations. Nanoparticle ; Electron transfer ; Nanotechnology ; Abiogenesis ; Chemistry ; Sulfide ; Electron transport chain ; Materials science ; Astrobiology ; Biology ; Photochemistry ; Biochemistry Advanced Nanomaterials in Catalysis ; Photoreceptor and optogenetics research ; Electrochemical sensors and biosensors
Authors: Zhiyuan Yang | Xinwen Gai | Yi Zou | Yongjian Jiang
Source: Molecules (article, 2024-02-28)
Field: Materials Science — Materials Chemistry

The Physical Mechanism of Linear and Nonlinear Optical Properties of Nanographene-Induced Chiral Inversion Based on density functional theory (DFT) and wave function analysis, the ultraviolet and visible spectrophotometry (UV-Vis) spectra and Raman spectra of 1-meso and 1-rac obtained by the chiral separation of chiral nanographenes are theoretically investigated. The electron excitation properties of 1-meso and 1-rac are studied by means of transition density matrix (TDM) and charge density difference (CDD) diagrams. The intermolecular interaction is discussed based on an independent gradient model based on Hirshfeld partition (IGMH). The interaction of 1-meso and 1-rac with the external environment is studied using the electrostatic potential (ESP), and the electron delocalization degree of 1-meso and 1-rac is studied based on the magnetically induced current under the external magnetic field. Through the chiral separation of 1-rac, two enantiomers, 1-(P, P) and 1-(M, M), were obtained. The electrical-magnetic interaction of the molecule is revealed by analyzing the electron circular dichroism (ECD) spectra of 1-meso, 1-(P, P) and 1-(M, M), the transition electric dipole moment (TEDM) and the transition magnetic dipole moment (TMDM). It is found that 1-(P, P) and 1-(M, M) have opposite chiral properties due to the inversion of the structure. Density functional theory ; Circular dichroism ; Delocalized electron ; Magnetic moment ; Dipole ; Raman spectroscopy ; Molecule ; Transition dipole moment ; Magnetic dipole ; Chemistry ; Molecular physics ; Condensed matter physics ; Crystallography ; Computational chemistry ; Physics Graphene research and applications ; Metamaterials and Metasurfaces Applications ; Synthesis and Properties of Aromatic Compounds
Authors: Christopher Hampson | Moli P. Smith | Luca L. Arciero | Christopher M. Collins | Luke M. Daniels | Troy D. Manning | Michael W. Gaultois | John B. Claridge | Matthew J. Rosseinsky
Source: Chemical Science (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

A high throughput synthetic workflow for solid state synthesis of oxides High-throughput synthetic methods are well-established for chemistries involving liquid- or vapour-phase reagents and have been harnessed to prepare arrays of inorganic materials. The versatile but labour-intensive sub-solidus reaction pathway that is the backbone of the functional and electroceramics materials industries has proved more challenging to automate because of the use of solid-state reagents. We present a high-throughput sub-solidus synthesis workflow that permits rapid screening of oxide chemical space that will accelerate materials discovery by enabling simultaneous expansion of explored compositions and synthetic conditions. This increases throughput by using manual steps where actions are undertaken on multiple, rather than individual, samples which are then further combined with researcher-hands-free automated processes. We exemplify this by extending the BaY<sub><i>x</i></sub>Sn<sub>1-<i>x</i></sub>O<sub>3-<i>x</i>/2</sub> solid solution beyond the reported limit to a previously unreported composition and by exploring the Nb-Al-P-O composition space showing the applicability of the workflow to polyanion-based compositions beyond oxides. Workflow ; Throughput ; Slurry ; Solid-state ; Computer science ; Sample (material) ; Nanotechnology ; Process engineering ; Chemistry ; Materials science ; Database ; Operating system ; Engineering ; Chromatography ; Physical chemistry Electronic and Structural Properties of Oxides ; Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions
Authors: Jonathan T. Vu | Graham C. Haug | Yongxian Li | Biyu Zhao | Christopher J. Chang | Robert S. Paton | Yuyang Dong
Source: Angewandte Chemie International Edition (article, 2024-09-12)
Field: Chemistry — Organic Chemistry

Enantioconvergent Cross‐Nucleophile Coupling: Copper‐Catalyzed Deborylative Cyanation Organoboron compounds are widely utilized in organic synthesis for their diverse reactivity, modular preparation, and stability compared to other classes of organometallic reagents. While organoboron species are commonly employed as nucleophiles in cross-coupling reactions, their potential as racemic building blocks in enantioconvergent transformations remains largely untapped. Herein, we demonstrate the direct utilization of alkylboronic pinacol esters in intermolecular enantioconvergent transformations. Specifically, this work describes the development and mechanistic study of an enantioconvergent deborylative cyanation enabled by Cu catalysis. This method imparts a high degree of enantioselectivity and tolerates a wide range of common functional groups and heterocycles. The reaction is proposed to proceed through a radical-relay mechanism. Aniline-assisted homolysis of the carbon-boron bond results in prochiral alkyl radicals that are functionalized by in situ generated Cu(II)(CN)<sub>2</sub> species in an enantioselective fashion. The Cu(II)(CN)<sub>2</sub> intermediate was characterized by electron paramagnetic resonance (EPR) spectroscopy, and its electronic structure was probed using density functional theory (DFT) calculations. Computational studies were carried out to corroborate the proposed radical-relay mechanism. Chemistry ; Cyanation ; Nucleophile ; Enantioselective synthesis ; Regioselectivity ; Homolysis ; Reactivity (psychology) ; Radical ; Electron paramagnetic resonance ; Combinatorial chemistry ; Pinacol ; Organic chemistry ; Computational chemistry ; Catalysis Organoboron and organosilicon chemistry ; Radical Photochemical Reactions ; Catalytic C–H Functionalization Methods
Authors: Maxwell G. Tetrick | Catherine J. Murphy
Source: ACS Nanoscience Au (article, 2024-02-14)
Field: Materials Science — Materials Chemistry

Leveraging Tunable Nanoparticle Surface Functionalization to Alter Cellular Migration Gold nanoparticles (AuNPs) are a promising platform for biomedical applications including therapeutics, imaging, and drug delivery. While much of the literature surrounding the introduction of AuNPs into cellular systems focuses on uptake and cytotoxicity, less is understood about how AuNPs can indirectly affect cells via interactions with the extracellular environment. Previous work has shown that the monocytic cell line THP-1's ability to undergo chemotaxis in response to a gradient of monocyte chemoattractant protein 1 (MCP-1) was compromised by extracellular polysulfonated AuNPs, presumably by binding to MCP-1 with some preference over other proteins in the media. The hypothesis to be explored in this work is that the degree of sulfonation of the surface would therefore be correlated with the ability of AuNPs to interrupt chemotaxis. Highly sulfonated poly(styrenesulfonate)-coated AuNPs caused strong inhibition of THP-1 chemotaxis; by reducing the degree of sulfonation on the AuNP surface with copolymers [poly(styrenesulfonate-<i>co</i>-maleate) of different compositions], it was found that medium and low sulfonation levels caused weak to no inhibition, respectively. Small, rigid molecular sulfonate surfaces were relatively ineffective at chemotaxis inhibition. Unusually, free poly(styrenesulfonate) caused a dose-dependent reversal of THP-1 cell migration: at low concentrations, free poly(styrenesulfonate) significantly inhibited MCP-1-induced chemotaxis. However, at high concentrations, free poly(styrenesulfonate) acted as a chemorepellent, causing a reversal in the cell migration direction. Chemotaxis ; Biophysics ; Cell migration ; Nanoparticle ; Extracellular ; Drug delivery ; Surface modification ; Chemistry ; Cytotoxicity ; Monocyte ; Cell ; Nanotechnology ; Cell biology ; Materials science ; In vitro ; Biochemistry ; Receptor ; Biology ; Immunology Nanoparticles: synthesis and applications ; Nanoparticle-Based Drug Delivery ; Polymer Surface Interaction Studies
Authors: Filippo Malacarne | Sara Grecchi | Malinee Niamlaem | Bartlomiej Bonczak | Gerardo Salinas | Serena Arnaboldi
Source: Analytical and Bioanalytical Chemistry (article, 2024-05-16)
Field: Chemistry — Spectroscopy

Unconventional approaches for chiral resolution Chirality is a fundamental and ubiquitous property of nature involved in multiple fields of science. In particular, the possible resolution of the enantiomeric forms of a molecule is crucial in the pharmaceutical, food, and agrochemical industries. The search for efficient, broad-spectrum, and yet simple methods for obtaining enantiomerically pure substances is a current challenge. Enantioselective resolution methods rely on an asymmetric environment that allows the two antipodes of a chiral molecule to be distinguished. In addition to enantiomeric separation techniques, such as chromatography and electrophoresis, new promising approaches involving out-of-the-scheme synergistic effects between chiral selectors (CS) and external stimuli are emerging. This Trends article discusses different enantioselective mechanisms triggered by unconventional physicochemical stimuli for the design of avant-garde approaches that could offer novel perspectives in the field of chiral resolution. Resolution (logic) ; Medical laboratory ; Chiral resolution ; Biochemical engineering ; Chemistry ; Nanotechnology ; Management science ; Analytical Chemistry (journal) ; Environmental chemistry ; Enantiomer ; Engineering ; Materials science ; Computer science ; Stereochemistry ; Artificial intelligence Analytical Chemistry and Chromatography ; Molecular spectroscopy and chirality ; Microfluidic and Capillary Electrophoresis Applications
Authors: Zhihan Wang | Palati Tuerxun | Takkun Ng | Yinuo Yan | Ke Zhao | Yutao Jian | Xiaoshi Jia
Source: Regenerative Biomaterials (article, 2024-01-01)
Field: Materials Science — Biomaterials

Enhancing angiogenesis in peri-implant soft tissue with bioactive silk fibroin microgroove coatings on zirconia surfaces Zirconia abutments and restorations have improved the aesthetic appeal of implant restoration, yet peri-implantitis poses a significant threat to long-term success. The soft tissue surrounding implants is a crucial biological barrier against inflammation and subsequent bone loss. Peri-implantitis, akin to periodontitis, progresses rapidly and causes extensive tissue damage. Variations in tissue structure significantly influence disease progression, particularly the lower vascular density in peri-implant connective tissue, compromising its ability to combat infection and provide essential nutrients. Blood vessels within this tissue are vital for healing, with angiogenesis playing a key role in immune defense and tissue repair. Enhancing peri-implant soft tissue angiogenesis holds promise for tissue integration and inflammation control. Microgroove surfaces have shown potential in guiding vessel growth, but using subtractive technologies to carve microgrooves on zirconia surfaces may compromise mechanical integrity. In this study, we utilized inkjet printing to prepare bioactive silk fibroin microgrooves (SFMG) coating with different sizes on zirconia surfaces. SFMG coating, particularly with 90 µm width and 10 µm depth, effectively directed human umbilical vein endothelial cells (HUVECs) along microgrooves, promoting their proliferation, migration, and tube formation. The expression of vascular endothelial growth factor A and fibroblast growth factor in HUVECs growing on SFMG coating was upregulated. Additionally, the SFMG coating activated the PI3K-AKT pathway and increased glycolytic enzyme gene expression in HUVECs. In conclusion, SFMG coating enhances HUVEC growth and angiogenesis potential by activating the PI3K-AKT pathway and glycolysis, showing promise for improving tissue integration and mitigating inflammation in zirconia abutments and restorations. Angiogenesis ; Fibroin ; Vascular endothelial growth factor ; Inflammation ; Cell biology ; Chemistry ; Wound healing ; Biomedical engineering ; Connective tissue ; Coating ; Materials science ; Cancer research ; Nanotechnology ; Medicine ; Immunology ; Biology ; Pathology ; SILK ; Composite material Silk-based biomaterials and applications ; Bone Tissue Engineering Materials ; Electrospun Nanofibers in Biomedical Applications
Authors: Karl J. Thorley | Christian B. Nielsen
Source: ChemPlusChem (article, 2024-04-10)
Field: Chemistry — Organic Chemistry

Conformational Analysis of Conjugated Organic Materials: What Are My Heteroatoms Really Doing? Organic semiconductor small molecules and polymers often incorporate heteroatoms into their chemical structures to affect the electronic properties of the material. A particular design philosophy has been to use these heteroatoms to influence torsional potentials, since the overlap of adjacent π-orbitals is most efficient in planar systems and is critical for charge delocalization in these systems. Since these design rules became popular, the messages from the earlier works have become lost in a sea of reports of "conformational locks", where the non-covalent interactions have relatively small contributions to planarizing torsional potentials. Greater influences can be found in the stabilization by extended conjugation, consideration of steric repulsion, and the interactions involving solubilizing chains and neighboring molecules or polymer chains in condensed phases. Heteroatom ; Delocalized electron ; Steric effects ; Conjugated system ; Molecule ; Chemical physics ; Covalent bond ; Polymer ; Organic semiconductor ; Chemistry ; Computational chemistry ; Atomic orbital ; Materials science ; Nanotechnology ; Stereochemistry ; Organic chemistry ; Physics ; Ring (chemistry) ; Electron Synthesis and Properties of Aromatic Compounds ; Organic Electronics and Photovoltaics ; Luminescence and Fluorescent Materials
Authors: Shubhadeep Nag | Gili Bisker
Source: Journal of Chemical Theory and Computation (article, 2024-09-10)
Field: Materials Science — Materials Chemistry

Driven Self-Assembly of Patchy Particles Overcoming Equilibrium Limitations Bridging biological complexity and synthetic material design, we investigate dissipative self-assembly in patchy particle systems. Utilizing Monte Carlo and Molecular Dynamics simulations, we demonstrate how external driving forces mitigate equilibrium trade-offs between assembly time and structural stability, traditionally encountered in self-assembly processes. Our findings also extend to biological-mimicking environments, where we explore the dynamics of patchy particles under crowded conditions. This comprehensive analysis offers insights into advanced material design, opening avenues for innovations in nanotechnology applications. Computer science ; Nanotechnology ; Statistical physics ; Data science ; Materials science ; Physics Pickering emulsions and particle stabilization ; Micro and Nano Robotics ; Diffusion and Search Dynamics