jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Adrián | Muhammad Fauzan Lubis | Rony Abdi Syahputra | Ririn Astyka | Sumaiyah Sumaiyah | Muhammad Andika Yudha Harahap | Zahratul Aini
Source: International Journal of Applied Pharmaceutics (article, 2024-01-07)
Field: Chemistry — Analytical Chemistry

THE POTENTIAL EFFECT OF APORPHINE ALKALOIDS FROM NELUMBO NUCIFERA GAERTN. AS ANTI-BREAST CANCER BASED ON NETWORK PHARMACOLOGY AND MOLECULAR DOCKING Objective: To demonstrate the efficacy and benefits of aporphine alkaloids from Nelumbo nucifera Gaertn. as anti-breast cancer agents. Methods: In this study, a combination of network pharmacology and molecular docking was used to investigate the pharmacological actions and underlying mechanisms of action of nuciferine, nor-nuciferine, and roemerine against breast cancer. Results: Fifty-five potential targets of compounds against breast cancer were identified. The Epidermal Growth Factor Receptor (EGFR), Mitogen-Activated Protein Kinase 8 (MAPK8), Janus Kinase 2 (JAK2), Inhibitor of Nuclear Factor Kappa B Kinase Subunit Beta (IKBKB), and Protein Kinase C Epsilon (PRKCE) were identified as the top five targets of compounds against breast cancer. Molecular docking demonstrated that these compounds could bind spontaneously to the screened top 4 targeted proteins. Conclusion: The present study demonstrates that these compounds have pharmacological effects against breast cancer via a multi-target and multi-pathway manner. Breast cancer ; Docking (animal) ; Pharmacology ; Protein kinase A ; Kinase ; Chemistry ; Biology ; Cancer ; Medicine ; Biochemistry ; Internal medicine Chromatography in Natural Products ; Computational Drug Discovery Methods ; Marine Sponges and Natural Products
Authors: Yunxuan Zhou | Hao Lv | Tao Chen | Shijun Tong | Yulin Zhang | Bin Wang | Jun Tan | Xianhua Chen | Fusheng Pan
Source: Molecules (article, 2024-08-31)
Field: Materials Science — Biomaterials

Probing the Effect of Alloying Elements on the Interfacial Segregation Behavior and Electronic Properties of Mg/Ti Interface via First-Principles Calculations The interface connects the reinforced phase and the matrix of materials, with its microstructure and interfacial configurations directly impacting the overall performance of composites. In this study, utilizing seven atomic layers of Mg(0001) and Ti(0001) surface slab models, four different Mg(0001)/Ti(0001) interfaces with varying atomic stacking configurations were constructed. The calculated interface adhesion energy and electronic bonding information of the Mg(0001)/Ti(0001) interface reveal that the HCP2 interface configuration exhibits the best stability. Moreover, Si, Ca, Sc, V, Cr, Mn, Fe, Cu, Zn, Y, Zr, Nb, Mo, Sn, La, Ce, Nd, and Gd elements are introduced into the Mg/Ti interface layer or interfacial sublayer of the HCP2 configurations, and their interfacial segregation behavior is investigated systematically. The results indicate that Gd atom doping in the Mg(0001)/Ti(0001) interface exhibits the smallest heat of segregation, with a value of -5.83 eV. However, Ca and La atom doping in the Mg(0001)/Ti(0001) interface show larger heat of segregation, with values of 0.84 and 0.63 eV, respectively. This implies that the Gd atom exhibits a higher propensity to segregate at the interface, whereas the Ca and La atoms are less inclined to segregate. Moreover, the electronic density is thoroughly analyzed to elucidate the interfacial segregation behavior. The research findings presented in this paper offer valuable guidance and insights for designing the composition of magnesium-based composites. Materials science ; Microstructure ; Atom (system on chip) ; Stacking ; Doping ; Surface energy ; Adhesion ; Phase (matter) ; Magnesium ; Electronic structure ; Crystallography ; Composite material ; Metallurgy ; Computational chemistry ; Chemistry Magnesium Alloys: Properties and Applications ; Aluminum Alloys Composites Properties ; MXene and MAX Phase Materials
Authors: Conghao Gai | Ya Zhang | Shihao Zhang | Xueyan Hu | Yun‐Qing Song | Xiaoyu Zhuang | Xiaoyun Chai | Yan Zou | Guang‐Bo Ge | Qingjie Zhao
Source: Frontiers in Chemistry (article, 2024-12-03)
Field: Chemistry — Organic Chemistry

The study of halogen effect on the reactivity of the serine-targeting covalent warheads Halogens favorably contributes to the drug potency and metabolic stability via electrostatic interactions. Herein, the halogen effects on the reactivity of the halogenated 2,2,2-trifluoroacetophenones as serine-targeting covalent warheads were investigated. Our results showed that introducing halogen atoms, especially Cl or Br, into the phenyl scaffold would influence the electron density around the ring, which led to different time-dependent inhibition response to the target serine hydrolase (hCES1A). Co-crystallography analysis not only verified that halogenated molecules preferred to form covalent adducts, but also provided the conformational information for the design of covalent inhibitors targeting to hCES1A protein for the treatment of drug-induced acute enteritis. Serine ; Covalent bond ; Chemistry ; Halogen ; Reactivity (psychology) ; Adduct ; Combinatorial chemistry ; Halogen bond ; Warhead ; Stereochemistry ; Enzyme ; Biochemistry ; Organic chemistry Click Chemistry and Applications ; Biochemical and Molecular Research ; Peptidase Inhibition and Analysis
Authors: Zheng Zhao | Philip E. Bourne
Source: Journal of Chemical Information and Modeling (article, 2024-12-10)
Field: Chemistry — Organic Chemistry

Exploring Extended Warheads toward Developing Cysteine-Targeted Covalent Kinase Inhibitors In designing covalent kinase inhibitors (CKIs), the inclusion of electrophiles as attacking warheads demands careful choreography, ensuring not only their presence on the scaffold moiety but also their precise interaction with nucleophiles in the binding sites. Given the limited number of known electrophiles, exploring adjacent chemical space to broaden the palette of available electrophiles capable of covalent inhibition is desirable. Here, we systematically analyze the characteristics of warheads and the corresponding adjacent fragments for use in CKI design. We first collect all the released cysteine-targeted CKIs from multiple databases and create one CKI data set containing 16,961 kinase-inhibitor data points from 12,381 unique CKIs covering 146 kinases with accessible cysteines in their binding pockets. Then, we analyze this data set, focusing on the extended warheads (i.e., warheads + adjacent fragments)─including 30 common warheads and 1344 unique adjacent fragments. In so doing, we provide structural insights and delineate chemical properties and patterns in these extended warheads. Notably, we highlight the popular patterns observed within reversible CKIs for the popular warheads cyanoacrylamide and aldehyde. This study provides medicinal chemists with novel insights into extended warheads and a comprehensive source of adjacent fragments, thus guiding the design, synthesis, and optimization of CKIs. Cysteine ; Chemistry ; Covalent bond ; Kinase ; Biochemistry ; Pharmacology ; Enzyme ; Computational biology ; Medicine ; Biology ; Organic chemistry Click Chemistry and Applications ; Protein Degradation and Inhibitors ; Computational Drug Discovery Methods
Authors: Roxana A. Milescu | Con Robert McElroy | Edward Taylor | Peter Eaton | Paul M. Williams | Richard Phillips | Thomas J. Farmer | James H. Clark
Source: Frontiers in Chemistry (article, 2024-12-19)
Field: Materials Science — Materials Chemistry

Sustainable nanomaterials: the role of Cyrene in optimising carbon nanotubes dispersion and filtration efficiency This study focuses on the fabrication and characterisation of single-walled carbon nanotube (SWCNT) buckypapers and polyethersulfone (PES) flat-sheet membranes using Cyrene, aiming toevaluate its efficacy as a green solvent for these applications. Pristine SWCNTs were dispersed inCyrene without surfactants and compared to N-Methyl-2-pyrrolidone (NMP) dispersions. Buckypapers were fabricated from these dispersions and characterised using Scanning ElectronMicroscopy (SEM), Atomic Force Microscopy (AFM), and infrared spectroscopy. Their performancewas tested in wastewater and oil-water emulsion filtrations and antimicrobial activity. PESmembranes incorporating SWCNTs were prepared using phase inversion and analysed via SEM,optical microscopy, and contact angle. Membrane properties and water permeability were assessed,and bacterial challenge tests evaluated antimicrobial activity. Cyrene enabled the dispersion ofSWCNTs at higher concentrations (0.038 mg mL⁻<sup>1</sup>) compared to NMP (0.013 mg mL⁻<sup>1</sup>). Transmission Electron Microscopy (TEM) analysis revealed that Cyrene effectively debundles SWCNTs, yielding better dispersion. Buckypapers fabricated with Cyrene demonstrated dense, uniform networks with enhanced surface smoothness and promising filtration performance for wastewater treatment and oil-water separation. PES membranes made with Cyrene exhibited well-organised finger-like structures, interconnected pores, superior porosity, and higher water permeability than NMP-based membranes. Incorporating SWCNTs further improved membrane performance. However, bacterial challenge tests indicated no significant antimicrobial activity. The findings highlight Cyrene's potential as a sustainable alternative to traditional solvents, offering improved material properties and filtration performance. Despite these advantages, further studies are necessary to address solvent residuals and long-term safety considerations, ensuring its suitability for broader applications. Carbon nanotube ; Nanomaterials ; Filtration (mathematics) ; Dispersion (optics) ; Materials science ; Nanotechnology ; Carbon fibers ; Chemical engineering ; Composite material ; Physics ; Engineering ; Mathematics Carbon Nanotubes in Composites ; Nanoparticles: synthesis and applications ; Graphene research and applications
Authors: Le Liu | Xi Su | Meiling Qi | Xinyue Gao | Hao Ren | Long Chen
Source: Chemical Synthesis (article, 2024-01-15)
Field: Materials Science — Materials Chemistry

Facile synthesis of heteroporous covalent organic frameworks with dual linkages: a “three-in-one” strategy Covalent organic frameworks (COFs) with dual linkages can combine advantages and properties of two distinct connectors, enabling the development of multifunctional materials. However, due to challenges in simultaneously forming two types of linkages, the synthesis of COFs with dual linkages remains a significant challenge. Herein, we propose a “three-in-one” molecular design strategy for synthesizing COFs with dual linkages (4-amino-4"-(2,2-dioxan-1,3-dioxan-5-yl)-[1,1':3',1"-terphenyl]-5'-yl) boronic acid (ADTB)-COF and (4'-amino-5'-(4-(2,2-dioxan-1,3-dioxan-5-yl)phenyl)-[1,1':3',1'-teroxan]-5-yl) boronic acid (ADPB)-COF through reversible condensation between three distinct functionalization groups on the monomer. Benefitting from the abundant micropores and high surface area, ADPB-COF showed excellent selective adsorption capability of C3H8 over CH4 (174, 298 K/1 bar). The present work introduces a new approach for constructing COFs with dual linkages, which greatly simplifies the synthesis process and provides a novel opportunity to develop functional materials based on COFs with multi-linkages. Covalent bond ; Dual (grammatical number) ; Covalent organic framework ; Surface modification ; Boronic acid ; Monomer ; Dual role ; Condensation ; Combinatorial chemistry ; Terphenyl ; Chemistry ; Adsorption ; Materials science ; Nanotechnology ; Organic chemistry ; Polymer Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Luminescence and Fluorescent Materials
Authors: María L. Salum | Stefano Protti | Mariella Mella | Sergio M. Bonesi
Source: ChemPhotoChem (article, 2024-05-22)
Field: Chemistry — Organic Chemistry

Effect of Sustainable and Confined Media on the Photoinduced [6π]‐Electrocyclization Reaction of Diphenyl and N‐Methyldiphenylamines Abstract A systematic investigation of the photoinduced [6π]‐electrocyclization reaction of diphenylamine and N‐methyldiphenylamine has been carried out under steady‐state and time‐resolved conditions in homogeneous (cyclohexane, acetonitrile and methanol) and micellar solutions (sodium dodecyl sulfate ‐SDS, cetyltrimethylammonium chloride‐CTAC and polyethylene glycol monododecyl ether‐Brij P35). The photolysis of such compounds in both homogeneous and micro‐heterogeneous media afforded the corresponding carbazoles in almost quantitative yield under oxidative conditions. Furthermore, the relative rate of formation of the photoproducts increases when moving from homogeneous media to micellar solution, due to the environmental confined and hydrophobic micellar core as highlighted by 1D and 2D NMR (NOESY and DOSY) spectroscopic analyses. Chemistry Catalytic C–H Functionalization Methods ; Radical Photochemical Reactions ; Synthesis of Indole Derivatives
Authors: Katherine J. Smith | Timothy M. Schwartz | David M. Freire | Cameron J. Bowers | Sarah K. Dunn | Jackson F. Bonnell | Magy A. Mekhail | Giridhar R. Akkaraju | Kayla N. Green
Source: Inorganic Chemistry (article, 2024-12-03)
Field: Chemistry — Inorganic Chemistry

Rings of Power: Controlling SOD Mimic Activity by the Addition of Pyridine Rings within the Pyridinophane Scaffold Superoxide dismutase enzymes are a major defense against superoxide, which is a potent reactive oxygen species. Misregulation of reactive oxygen species and subsequent neuronal damage are etiological hallmarks of neurodegenerative disease. Macrocyclic small molecules have offered inroads toward functional SOD1 mimics. Herein, we report a series of five tetra-aza macrocyclic <sup><b>R</b></sup><b>Py</b><sub><b>2</b></sub><b>N</b><sub><b>2</b></sub> ligands, varied by 4-position substitution of the pyridine ring with both electron-donating (R = OMe) and withdrawing groups (R = Cl, I, and CF<sub>3</sub>) to offer the first comparison to well-studied <sup><b>R</b></sup><b>PyN</b><sub><b>3</b></sub> congeners and other mimics in the literature. New ligands have been characterized by NMR, mass spectrometry, elemental analysis, and potentiometric titrations (p<i>K</i><sub>a</sub>). Cyclic voltammetry and X-ray diffraction analysis of the copper(II) complexes (<b>Cu</b><sup><b>II</b></sup><b>(</b><sup><b>R</b></sup><b>Py</b><sub><b>2</b></sub><b>N</b><sub><b>2</b></sub><b>)</b><sup><b>2+</b></sup>) demonstrate how pyridine substitution impacts the metal center. This data, and evaluation of the log β<sub>Cu(II)</sub> and log β<sub>Cu(I)</sub> within the series, indicates significant improvement to the binding affinity for Cu(I) without sacrifice of Cu(II) binding. The <b>Cu</b><sup><b>II</b></sup><b>(</b><sup><b>R</b></sup><b>Py</b><sub><b>2</b></sub><b>N</b><sub><b>2</b></sub><b>)</b><sup><b>2+</b></sup> series yield the highest <i>k</i><sub>cat</sub> for any Cu(II)-based small molecule functional SOD1 mimic (<i>k</i><sub>cat</sub> = 45.36 M<sup>-1</sup> s<sup>-1</sup>). Furthermore, the <b>Cu</b><sup><b>II</b></sup><b>(</b><sup><b>OMe</b></sup><b>Py</b><sub><b>2</b></sub><b>N</b><sub><b>2</b></sub><b>)</b><sup><b>2+</b></sup> and <b>Cu</b><sup><b>II</b></sup><b>(</b><sup><b>CF<sub>3</sub></b></sup><b>Py</b><sub><b>2</b></sub><b>N</b><sub><b>2</b></sub><b>)</b><sup><b>2+</b></sup> complexes were studied in FRDA cells to determine cell toxicity as a first step toward the application of these mimics as therapeutics for neurological disease. Chemistry ; Pyridine ; Stereochemistry ; Superoxide dismutase ; Enzyme kinetics ; Molecule ; Quinoline ; Proton NMR ; Cyclic voltammetry ; Potentiometric titration ; Titration ; Crystallography ; Medicinal chemistry ; Enzyme ; Active site ; Electrochemistry ; Organic chemistry Metal-Catalyzed Oxygenation Mechanisms ; Mitochondrial Function and Pathology ; Amyotrophic Lateral Sclerosis Research
Authors: Brenda Pijper | Lucía M. Saavedra | Matteo Lanzi | Maialen Alonso | Alberto Fontana | Marta Serrano | José Enrique Gómez | Arjan W. Kleij | Jesús Alcázar | Santiago Cañellas
Source: ChemRxiv (preprint, 2024-03-12)
Field: Materials Science — Materials Chemistry

Addressing Reproducibility Challenges in High-Throughput Photochemistry Light-mediated reactions have emerged as an indispensable tool in organic synthesis and drug discovery, enabling novel transformations and providing access to previously unexplored chemical space. Despite their widespread application in both academic and industrial research, the utilization of light as an energy source still encounters challenges regarding reproducibility and data robustness. Herein we present a comprehensive head-to-head comparison of commercially available batch photoreactors, alongside the introduction of the use of batch and flow photoreactors in parallel synthesis. Hence, we aim to establish a reliable and consistent platform for light-mediated reactions in high-throughput mode. Herein, we showcase the identification of several platforms aligning with the rigorous demands for efficient and robust high-throughput experimentation screenings and library synthesis. Reproducibility ; Throughput ; Computer science ; Nanotechnology ; Chemistry ; Environmental science ; Materials science ; Chromatography ; Telecommunications Machine Learning in Materials Science ; Advanced biosensing and bioanalysis techniques ; Electron and X-Ray Spectroscopy Techniques
Authors: Long‐Yong Xie | Chu Liu | Siyu Wang | Zhong-Ying Tian | Sha Peng
Source: RSC Advances (article, 2024-01-01)
Field: Chemistry — Organic Chemistry

Ts<sub>2</sub>O mediated deoxygenative C2-dithiocarbamation of quinoline <i>N</i>-oxides with CS<sub>2</sub> and amines A general, efficient and practical protocol for Ts<sub>2</sub>O promoted deoxygenative dithiocarbamation of quinoline <i>N</i>-oxides with <i>in situ</i> generated dithiocarbamic acids from CS<sub>2</sub> and amines is reported. The reaction proceeded well under transition-metal free conditions to obtain a variety of novel quinoline-dithiocarbamate compounds with wide functional group tolerance and good to high yields. Quinoline ; Chemistry ; Medicinal chemistry ; Organic chemistry Sulfur-Based Synthesis Techniques ; Synthesis and Catalytic Reactions ; Chemical Synthesis and Reactions
Authors: Jennifer Quinchía | Andrés F. Cruz‐Pacheco | Daniel Ruiz‐Molina | Jahir Orozco
Source: Chemical Engineering Journal (article, 2024-10-29)
Field: Materials Science — Materials Chemistry

Dual responsive polymersomes as versatile, intelligent labeling system in biosensing Polymersome ; Biosensor ; Dual (grammatical number) ; Nanotechnology ; Computer science ; Chemistry ; Materials science Photochromic and Fluorescence Chemistry ; Various Chemistry Research Topics ; Supramolecular Self-Assembly in Materials
Authors: Patrick Damacet | Hana J. Yarbrough | Nicholas D. Blelloch | Hyuk‐Jun Noh | Katherine A. Mirica
Source: Polymer Chemistry (article, 2024-01-01)
Field: Chemistry — Organic Chemistry

Functional design of stimuli-responsive poly(phthalaldehyde)-based adhesives: depolymerization kinetics and mechanical strength management through plasticizer addition Through a strategic polymer engineering design, this paper shows that self-immolative poly(phthalaldehyde) (PPA) can be employed as a responsive debonding-on-demand adhesive for the detection of fluorides and acids in liquid and solid states. Depolymerization ; Plasticizer ; Adhesive ; Polymer ; Polymer chemistry ; Kinetics ; Chemistry ; Materials science ; Chemical engineering ; Composite material Advanced Polymer Synthesis and Characterization ; Silicone and Siloxane Chemistry ; Polymer composites and self-healing
Authors: Sailam Sri Gogula | Dasari Vijaya Prasanna | B. Sridhar | Ch. Abraham Lincoln | P. Muralidhar Reddy | B. V. Subba Reddy
Source: European Journal of Organic Chemistry (article, 2024-06-11)
Field: Chemistry — Organic Chemistry

Sc(OTf)<sub>3</sub>‐Catalyzed Synthesis of 3‐Substituted Lawsones through a Buchner‐Curtius‐Schlotterbeck Reaction Abstract An efficient strategy has been developed for the synthesis of 3‐substituted lawsones using a catalytic amount of Sc(OTf) 3 in toluene at −78 °C through a Buchner‐Curtius‐Schlotterbeck reaction. It is a versatile method to produce a large number of 3‐aryl, 3‐styryl, 3‐alkyl, and 3‐heteroaryl substituted lawsones under mild conditions. This is a first report on the synthesis of 3‐substituted lawsones in high yields with in short reaction times. Curtius rearrangement ; Chemistry ; Catalysis ; Organic chemistry ; Medicinal chemistry ; Combinatorial chemistry ; Stereochemistry Cyclopropane Reaction Mechanisms ; Synthesis and Reactions of Organic Compounds ; N-Heterocyclic Carbenes in Organic and Inorganic Chemistry
Authors: Xiaojuan Dong | Yingbo Shao | Zhengyi Liu | Xia Huang | Xiao‐Song Xue | Yiyun Chen
Source: Angewandte Chemie International Edition (article, 2024-07-19)
Field: Chemistry — Organic Chemistry

Radical 6‐<i>Endo</i> Addition Enables Pyridine Synthesis under Metal‐Free Conditions Metal-free synthesis of heterocycles is highly sought after in the pharmaceutical industry and has garnered widespread attention due to eliminating the need to remove trace metal catalysts from the reaction. We report a radical 6-endo addition method for pyridine synthesis from cyclopropylamides and alkynes under metal-free conditions. Various terminal and substituted alkynes are inserted as C2 units into cyclopropylamides to synthesize versatile pyridines with 57 examples. Mechanistic investigations and computational studies indicate the unprecedented 6-endo-trig addition of vinyl radicals to the imine nitrogen atom rather than the conventional 5-exo-trig addition to the imine carbon atom, in which the hypervalent iodine(III) plays a critical role. This reaction easily scales up with excellent functional group compatibility and suits the late-stage pyridine installation on complex molecules. Hypervalent molecule ; Pyridine ; Chemistry ; Imine ; Radical ; Nitrogen atom ; Combinatorial chemistry ; Ketene ; Organic chemistry ; Catalysis ; Iodine ; Group (periodic table) Catalytic C–H Functionalization Methods ; Cyclopropane Reaction Mechanisms ; Radical Photochemical Reactions
Authors: Nguyễn Nhật Nam | Nguyen Khoi Song Tran | Tan Tai Nguyen | Nguyen Ngoc Trai | Nguyễn Phương Thúy | Hoang Dang Khoa | Nhu Hoa Thi Tran | Kieu The Loan Trinh
Source: Beilstein Journal of Nanotechnology (article, 2024-04-12)
Field: Materials Science — Materials Chemistry

Classification and application of metal-based nanoantioxidants in medicine and healthcare Antioxidants play an important role in the prevention of oxidative stress and have been widely used in medicine and healthcare. However, natural antioxidants have several limitations such as low stability, difficult long-term storage, and high cost of large-scale production. Along with significant advances in nanotechnology, nanomaterials have emerged as a promising solution to improve the limitations of natural antioxidants because of their high stability, easy storage, time effectiveness, and low cost. Among various types of nanomaterials exhibiting antioxidant activity, metal-based nanoantioxidants show excellent reactivity because of the presence of an unpaired electron in their atomic structure. In this review, we summarize some novel metal-based nanoantioxidants and classify them into two main categories, namely chain-breaking and preventive antioxidant nanomaterials. In addition, the applications of antioxidant nanomaterials in medicine and healthcare are also discussed. This review provides a deeper understanding of the mechanisms of metal-based nanoantioxidants and a guideline for using these nanomaterials in medicine and healthcare. Nanomaterials ; Nanotechnology ; Materials science ; Biochemical engineering ; Engineering Advanced Nanomaterials in Catalysis ; Nanoparticles: synthesis and applications ; Nanoplatforms for cancer theranostics