jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: S. D. Trzhetsynskyi | И. С. Носуленко | A. O. Kinichenko | Dmytro Skoryna | Г. Г. Берест | Volodymyr Shvets | Олексій Воскобойнік | С. І. Коваленко | Pavlo Petakh | Oleksandr Kamyshnyi
Source: Frontiers in Endocrinology (article, 2025-09-18)
Field: Chemistry — Organic Chemistry

Future horizons in diabetes treatment: hypoglycemic activity of [1,2,4]triazino[2,3-c]quinazoline derivatives Type 2 diabetes mellitus (T2DM) remains a significant and multifaceted challenge for modern healthcare. This issue becomes even more pressing during times of armed conflict and the subsequent recovery period, as research indicates an increased incidence of T2DM among combat veterans, largely due to post-traumatic stress disorder. Although numerous antidiabetic drugs are currently available, achieving optimal control of hyperglycemia continues to be problematic. In this context, and as part of a focused search for biologically active substances within the class of substituted and condensed [1,2,4]triazino[2,3-<i>c</i>]quinazolines, we explored the hypoglycemic effects of a newly synthesized series of such compounds. The study involved 21 synthesized compounds bearing the [1,2,4]triazino[2,3-<i>c</i>]quinazoline core. Experiments were conducted using white Wistar rats weighing between 260 and 280 grams. Prescreening of hypoglycemic activity was evaluated based on changes in blood glucose levels before and after compound administration by rats with normoglycemia. Compounds that demonstrated the most pronounced activity were selected for extended pharmacological evaluation using oral glucose tolerance test, adrenaline test, and rapid insulin tests in rats with dexamethasone-induced insulin resistance. Initial pharmacological screening under normoglycemic conditions showed that seven studied compounds significantly lowered blood glucose levels. Follow-up investigations validated the high hypoglycemic effect of 1,2,2-trimethyl-3-(3-methyl-2-oxo-2<i>H</i>- [1,2,4]triazino[2,3-<i>c</i>]quinazolin-6-yl)cyclopentane-1-carboxylic acid. Among the tested substances, compound 3-phenyl-6-(phenylamino)-2<i>H</i>-[1,2,4]triazino[2,3-<i>c</i>]quinazolin-2-one was the only one to exhibit moderate activity in the adrenaline tolerance test. None of the compounds enhanced insulin sensitivity in the liver or peripheral tissues. The findings suggest that substituted [1,2,4]triazino[2,3-<i>c</i>]quinazolines constitute a promising scaffold for the development of new hypoglycemic agents. 11β-Hydroxysteroid dehydrogenase is the most likely molecular target for lead-compound 1,2,2-trimethyl-3-(3-methyl-2-oxo-2<i>H</i>-[1,2,4]triazino[2,3-<i>c</i>]quinazolin-6-yl)cyclopentane-1-carboxylic acid. Diabetes mellitus ; Insulin ; Type 2 Diabetes Mellitus ; Type 2 diabetes ; Oral administration ; Insulin resistance Quinazolinone synthesis and applications ; Metabolism, Diabetes, and Cancer ; Biochemical and Molecular Research
Authors: Yaofa Luo | Yunan Hou | Pengfei Zhang | Pu Xu | Zhong‐Zhen Luo | Li Zhang | Peikun Zhang | Guang Shan Liu | Qingyu Yan
Source: Advanced Functional Materials (article, 2025-12-26)
Field: Materials Science — Polymers and Plastics

Dual‐Effect Integration of Thermal Management and Flame Retardancy for 3D Boron Nitride/Epoxy/Benzoxazine Composites ABSTRACT The rapid progress of interdisciplinary fields, such as advanced materials and electronic devices, presents high challenges for multifunctional composites that integrate thermal management and flame retardancy. This study proposed a 3D honeycomb structure composed of boron nitride thermal conductive skeleton and benzoxazine flame retardant, constructing epoxy composites that dual‐functional integrate thermal conductivity and flame retardancy. The through‐plane thermal conductivity of the 3D composite reaches 2.64 W m −1 K −1 , representing a 1167% improvement compared to epoxy resin. The thermal impedance is reduced from 66.37 to 4.16 K cm 2 W −1 , demonstrating rapid heat conduction and dissipation capabilities. Furthermore, a novel 3D spatial barrier effect is discovered via optimising the flame retardant performance of the epoxy composite. This 3D composite exhibits a limiting oxygen index (LOI) value of 41.3% and achieves a vertical burning (UL‐94) V‐0 rating. The peak heat release rate, total heat release, peak smoke production rate, and total smoke production decreased by 58.2%, 40.7%, 45.7%, and 26.1%, respectively. This work also demonstrated the thermal management application of the 3D composite in LED chip heat dissipation and its potential flame retardant application in polymer lithium‐ion battery packaging, providing valuable insights for designing polymer composites with dual‐effect integration. Epoxy ; Thermal conductivity ; Limiting oxygen index ; Boron nitride ; Fire retardant ; Composite number ; Thermal conduction ; Thermal management of electronic devices and systems Flame retardant materials and properties ; Thermal properties of materials ; Fire dynamics and safety research
Authors: S. Jerome Das | Tapas Mondal
Source: Crystal Research and Technology (article, 2025-02-27)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Determination of Third Order Nonlinear Optical Parameters‐Nonlinear Refraction, Nonlinear Absorption and Susceptibility of Guanidinium Benzenesulfonate Organic Single Crystal with a Q‐Switched Nd‐YAG Laser at Two Excitation Wavelengths Abstract Third‐order nonlinear optical behavior, i.e., nonlinear refraction (n 2 ), absorption coefficient (β), and third‐order susceptibility χ (3) of an organic single crystal guanidinium benzenesulfonate are investigated under the excitation of Q‐switched Nd‐YAG laser pulsed radiations (532 nm and 1064 nm) by Z‐scan method at different intensities. The calculated values of (β), (n 2 ) and χ (3) at 532 nm are from 0.38(cm/GW) to 0.65(cm/GW), −3.36 × 10 −7 (cm 2 /GW) to −5.37 × 10 −7 (cm 2 /GW) and 1.28 × 10 −11 (esu) to 2.20 × 10 −11 (esu) at the beam intensities of 0.38 GW/cm 2 to 0.92 GW/cm 2 respectively while the values of (β), (n 2 ) and χ (3) at 1064 nm are from 0.45(cm/GW) to 0.65 (cm/GW), −3.36 × 10 −7 (cm 2 /GW) to −5.82 × 10 −7 (cm/GW) and 0.38 to 0.92 GW cm −2 respectively at the beam intensities of 0.52 to 0.93 GW cm −2 . It is seen that crystal possesses a positive absorption coefficient, negative nonlinearity, and RSA, and can be a potential candidate for different practical device applications. Wavelength ; Laser ; Nonlinear system ; Excitation ; Absorption (acoustics) ; Chemistry ; Nonlinear optical ; Nonlinear optics ; Refraction ; Single crystal ; Optics ; Materials science ; Optoelectronics ; Crystallography ; Physics Nonlinear Optical Materials Research ; Nonlinear Optical Materials Studies ; Photochemistry and Electron Transfer Studies
Authors: Barbara Loska | Yuki Arakawa | Katarzyna Merkel
Source: Materials (article, 2025-04-26)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Theoretical Insights into Twist–Bend Nematic Liquid Crystals: Infrared Spectra Analysis of Naphthalene-Based Dimers In this study, we employed density functional theory (DFT), a standard method in quantum chemistry, to investigate the structural intricacies of thioether-linked naphthalene-based liquid-crystal dimers. The theoretical analysis included the calculation of the molecular bend angle, a crucial factor influencing the formation of the twist-bend nematic (N<sub>TB</sub>) phase, as well as other molecular parameters such as transition dipole moments, bond lengths, and bond energies. These calculations allowed for the determination of the probable conformations and the computation of their vibrational spectra, which are essential for interpreting experimental spectra. Connecting these insights, we identified stable conformations and observed differences in the spectra between the conventional nematic (N) and N<sub>TB</sub> phases. The combined DFT calculations and infrared absorbance measurements allowed us to investigate the structure and intermolecular interactions of molecules in the N and N<sub>TB</sub> phases of the dimers. Notably, significant changes in average absorbance were detected in the experimental spectra in the N<sub>TB</sub> phase. During the transition from the N phase to the N<sub>TB</sub> phase, a clear decrease in absorbance for longitudinal dipoles and an increase for transverse dipoles were observed. This phenomenon suggests that longitudinal dipoles are antiparallel, while transverse dipoles are parallel. To verify the influence of nearest-neighbor interactions, DFT calculations were conducted on a system comprising several neighboring molecules. Liquid crystal ; Naphthalene ; Twist ; Infrared ; Materials science ; Infrared spectroscopy ; Spectral line ; Crystallography ; Chemical physics ; Condensed matter physics ; Optics ; Organic chemistry ; Chemistry ; Physics ; Optoelectronics ; Geometry Liquid Crystal Research Advancements ; Advanced Materials and Mechanics ; Photonic Crystals and Applications
Authors: Lian‐Wei Luo | Wenyan Ma | Shining Zhu | Chong Zhang | Jia‐Xing Jiang
Source: Advanced Science (article, 2025-06-23)
Field: Materials Science — Polymers and Plastics

Continuously Alternating Storage of Anion and Cation Toward a High‐Performance Bipolar Conjugated Polymer Cathode Rapid and sequential ion insertion is impeded in the single host organic electrodes, primarily due to Coulomb repulsion between ions with identical charges, which creates an irreconcilable conflict between capacity and rate performance. Herein, a bipolar conjugated donor-acceptor (D-A) polymer (PTZ-Pz) is designed and synthesized with the co-storage of opposite ions by utilizing the electron-donating phenothiazine (PTZ) unit and the electron-withdrawing phenazine (Pz) unit as the building blocks. It demonstrates that the continuously alternate storage of anions and cations can facilitate the charge transfer processes and thereby accelerate the reaction dynamic of the PTZ-Pz cathode. Consequently, the D-A polymer PTZ-Pz shows a high specific capacity of 208 mAh g<sup>-1</sup>. The electrode exhibits an ultra-long cyclability of more than 80 000 cycles, with an excellent rate performance of 116 mAh g<sup>-1</sup> at 20 A g<sup>-1</sup>. Benefiting from the fast kinetics, the PTZ-Pz cathode can operate well at a high mass loading of 44.2 mg cm<sup>-2</sup>. The enhanced energy and power density via alternate storage anions and cations mode may facilitate the exploration of new electrode materials for aluminum batteries. Conjugated system ; Ion ; Materials science ; Polymer ; Cathode ; Chemical engineering ; Chemistry ; Organic chemistry ; Physical chemistry ; Composite material ; Engineering Conducting polymers and applications ; Advancements in Battery Materials ; Electrochemical Analysis and Applications
Authors: S. Nagayama | Hisaaki Kawakatsu | Daisuke Asai | Takumi Yokoyama | Mashahiro Yamashina | Shinji Toyota | Kazukuni Tahara
Source: Chemical Science (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Macrocycles composed of biphenylene and butadiyne units with antiaromatic character Herein, we report the synthesis and characterization of π-conjugated macrocycles, with diameters over 2.4 nanometers, composed of biphenylene and butadiyne units. Specifically, biphenylene-2,7-diyl-butadiyne-1,4-diyl (BB) macrocycles were synthesized <i>via</i> the intermolecular Hay coupling reaction of a 2,7-diethynylbiphenylene derivative. The BB macrocycles exhibited absorption bands extending up to ∼600 nm and emitted red luminescence. Moreover, scanning tunneling microscopy observations revealed that the BB macrocycles formed self-assembled molecular networks at the liquid-graphite interface, showing higher tunneling efficiency. The BB macrocycles exhibited high energy levels of the highest occupied molecular orbitals and narrow energy gaps due to the elongated π-electron conjugation through the biphenylene units. Theoretically predicted responses to an external magnetic field using quantum chemical calculations of BB macrocycle models revealed reinforced antiaromatic character at four-membered rings. The present information will advance the structural design and property tuning of macrocyclic compounds with antiaromatic character. Antiaromaticity ; Biphenylene ; Character (mathematics) ; Chemistry ; Mathematics ; Organic chemistry ; Geometry ; Molecule ; Aromaticity Synthesis and Properties of Aromatic Compounds ; Cyclization and Aryne Chemistry ; Asymmetric Synthesis and Catalysis
Authors: Oliver John V. Belleza | Iakovos Saridakis | Nadja K. Singer | Xavier Westergaard | Sergio Armentia Matheu | Miran Lemmerer | Margaux Riomet | Pedro A. Sánchez‐Murcia | Nina Kastner | Stefanie Rukavina | Yi Xiao | Kathrin Jäntsch | Marco Niello | Klaus Schicker | David Sulzer | Leticia González | Nuno Maulide | Harald H. Sitte
Source: Chemical Science (article, 2025-01-01)
Field: Chemistry — Spectroscopy

Fluorescent PyrAte-(<i>S</i>)-citalopram conjugates enable imaging of the serotonin transporter in living tissue Fluorescent labeling techniques have enabled the visualization of various biomolecules, cellular structures, and their associated physiological processes. At the same time, there remains a demand for developing novel fluorescent compounds possessing unique chemical properties for biological imaging. A recently developed class of fluorophores, termed <i>PyrAtes</i>, displays optimal brightness and large Stokes shifts that are ideal for fluorescence microscopy. Herein, we report the development of PyrAte-based fluorescently labeled ligands that bind to the serotonin transporter (SERT), a membrane transport protein important for neurotransmitter homeostasis, which hitherto has not been visualized in its native environment using fluorescent small molecules. The design of a PyrAte fluorophore attached to (<i>S</i>)-citalopram, a selective serotonin reuptake inhibitor, resulted in the synthesis of two fluorescent drug conjugates varying in linker length: PYR-C6-CIT and PYR-C3-CIT. Docking and molecular dynamics experiments are performed to estimate their binding affinities to SERT. Our <i>in vitro</i> experiments confirm both compounds are effectively binding to SERT overexpressed in human embryonic kidney 293 cells, with the shorter conjugate displaying improved SERT affinity and membrane staining properties. Furthermore, <i>ex vivo</i> imaging of endogenous SERT was demonstrated in acute mouse brain slices using two-photon microscopy. The large Stokes shift of the PyrAte fluorophore enables simultaneous detection of its own fluorescence signal at 500 nm along with that of a yellow fluorescent protein-based serotonergic marker. Our findings provide novel tools for unprecedented SERT visualization and establish the utility of PyrAtes for the selective staining of membrane proteins in live cells and tissue. Citalopram ; Serotonin transporter ; Serotonin ; Fluorescence ; Transporter ; Conjugate ; Chemistry ; Pharmacology ; Medicine ; Biochemistry ; Receptor ; Gene Molecular Sensors and Ion Detection ; Neuroscience and Neuropharmacology Research ; Lanthanide and Transition Metal Complexes
Authors: Songlin Wang | Thirupathi Ravula | John A. Stringer | Peter L. Gor’kov | Owen A. Warmuth | Christopher Williams | Alexander Thome | Leonard J. Mueller | Chad M. Rienstra
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2025-05-06)
Field: Chemistry — Spectroscopy

Ultra-High Resolution Solid-State NMR for High Molecular Weight Proteins on GHz-Class Spectrometers Ultra-high field NMR enables scientists to observe the finest details of large biomolecules, and this study overcomes key challenges to achieve a new benchmark for resolution in solid-state NMR of high molecular weight proteins. Homonuclear molecule ; Solid-state nuclear magnetic resonance ; Magic angle spinning ; Spectrometer ; Nuclear magnetic resonance spectroscopy ; Spins ; Biomolecule ; Carbon-13 NMR satellite ; Resolution (logic) ; Chemistry ; NMR spectra database ; Transverse relaxation-optimized spectroscopy ; Fluorine-19 NMR ; Chemical physics ; Materials science ; Nuclear magnetic resonance ; Nanotechnology ; Molecule ; Physics ; Spectral line ; Computer science ; Optics ; Organic chemistry Advanced NMR Techniques and Applications ; Muon and positron interactions and applications ; Atomic and Subatomic Physics Research
Authors: Xue Luo | Mengyan Li | Guliang Fu | Rentong Yu | Jianhe Liao
Source: International Journal of Molecular Sciences (article, 2025-04-05)
Field: Materials Science — Polymers and Plastics

Fluorine-Terminated Liquid Polybutadiene: A Novel Approach to Enhancing Oil Resistance and Thermal Stability in Natural Rubber Natural rubber (NR) has long been plagued by inferior oil resistance and poor thermal degradation at high temperatures. Despite these limitations, NR remains the most widely used elastomer to date. Fluorine-containing compounds have demonstrated excellent oil resistance and thermal stability. However, they generally exhibit poor compatibility with non-polar polymers. After blending, macroscopic phase separation cannot be easily suppressed, leading to the deterioration of the material's properties. In this study, fluorination modification was performed using hydroxyl-terminated polybutadiene, and the resulting fluorine-modified polybutadiene (3F-PBu-3F) was incorporated into natural rubber. Following sulfur curing, homogeneous phase morphologies were observed in all vulcanizates, which significantly differed from those of previously reported NR/polybutadiene vulcanizates. Additionally, the oil resistance and thermal stability of the NR/3F-PBu-3F vulcanizates were effectively enhanced. Polybutadiene ; Natural rubber ; Thermal stability ; Elastomer ; Materials science ; Butyl rubber ; Curing (chemistry) ; Composite material ; Fluorine ; Polymer ; Chemical engineering ; Compatibility (geochemistry) ; Chemical resistance ; Vulcanization ; Polymer chemistry ; Organic chemistry ; Chemistry ; Copolymer Polymer Nanocomposites and Properties ; Polymer crystallization and properties ; Tribology and Wear Analysis
Authors: Putu Wira Kusuma Putra | I Made Jawi | Anak Agung Ngurah Subawa | Nyoman Mantik Astawa | Agung Wiwiek Indrayani | I Gede Widhiantara | Putu Angga Wiradana | Mochammad Aqilah Herdiansyah
Source: Journal of Applied Pharmaceutical Science (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Phytochemicals of Beluntas (Pluchea indica(L) Less.) and their health benefits Bioactive compounds derived from plants are acquiring global popularity due to their safety and diverse applications as medicinal agents. Beluntas, also known as Pluchea indica, is a shrub abundantly found in coastal regions and is rich in several classes of phytochemicals that are highly significant in the biomedical field, particularly those based on natural products. The purpose of this review is to provide insights by highlighting research related to the bioactive compounds that can be obtained from P. indica. This review summarizes research data published in peer-reviewed manuscripts in English. Our search relied on scientific search engines and the following databases: Google Scholar, as well as scientific databases such as Scopus, PubMed, Crossref, and Web of Science, along with various publishers including Taylor and Francis, Elsevier, Wiley, Thieme, Bentham, Sage, SpringerLink, and Wiley– Blackwell. The traditional use of P. indica has been documented in several regions of Asia, including Indonesia, Thailand, Malaysia, and India. The phytochemicals of P. indica are thought to exhibit pharmacological effects such as antihyperlipidemic, antidiabetic, anticancer, antibacterial, anti-inflammatory, and antioxidant activities. Preclinical studies have demonstrated the pharmacological effects of P. indica extracts; however, limited data are available regarding the mechanism of action of this plant in clinical-scale studies. The phytochemicals of P. indica hold potential for development as herbal medicines or phytopharmaceuticals, creating possibilities for discovering new therapeutic agents and introducing compounds with previously known pharmacological effects. Traditional medicine ; Health benefits ; Biology ; Chemistry ; Botany ; Medicine Plant-Derived Bioactive Compounds
Authors: Yangbin Xie | Yujie Zhou | Yanting Zhang | Hanting Zhou | Zhenghua Ju | Shenlong Jiang | Chunlin Sun | Jincai Wu | Qun Zhang | Xiao-Bo Pan
Source: Journal of Materials Chemistry C (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Congested position isomerism enhanced mechanoluminescence of triarylboranes Molecules undergo stress changes to alter their molecular conformation under mechanical force, effectively achieving reversible MLE luminescence. Mechanoluminescence ; Materials science ; Position (finance) ; Optoelectronics ; Business ; Phosphor Luminescence and Fluorescent Materials ; Boron Compounds in Chemistry ; Organoboron and organosilicon chemistry
Authors: Shilpendu Ghosh | S. Ghosh | Aniket Majee | Soumee SenGupta | S Mukherjee | Bidhan C. Roy | Rahul Das | Arindam Mukherjee
Source: ChemRxiv (preprint, 2025-05-15)
Field: Chemistry — Spectroscopy

A Fluorogenic Probe for Screening and Kinetic Evaluation of Aldehyde Dehydrogenase 1A1 (ALDH1A1) Inhibitors A fluorogenic competitive enzyme inhibitor emitting in the visible range enables enzyme assays to screen new potential inhibitors of the target enzyme (ALDH1A1) by displacement method, providing kinetic parameters and more. We intro-duce the first fluorogenic ALDH1A1 inhibitor synthesized by combining a fluorescent napthalimide derivative with an isatin motif. Isatin derivatives are known to bind strongly to the ALDH1A1 substrate binding site, allowing a broad win-dow for future modifications. The presented compound competes for the enzyme-substrate binding site, allowing the evaluation of new competitive inhibitors by monitoring its displacement. Its strong binding affinity (KD = 127 ± 16 nM) and inhibitory concentration (IC50 = 370 ± 8 nM), along with its visible-range fluorescence, make it compatible with standard fluorimeters, supporting assay development and precise measurements. Furthermore, ALDH1A1's ubiquitous presence in cells and the compound's uniform distribution upon cellular entry makes it a valuable tool for evaluating the impact of ALDH1A1 inhibition in cellular systems. Our findings with pancreatic ductal adenocarcinoma (MIA PaCa-2) cells having a dominant ALDH1A1 expression indicate that ALDH1A1 inhibition may not necessarily diminish cancer stemness, contrary to common findings in various cancer types. Aldehyde dehydrogenase ; Chemistry ; Enzyme ; Kinetic energy ; Biochemistry ; Combinatorial chemistry ; Dehydrogenase ; Pharmacology ; Medicine ; Physics Analytical Chemistry and Chromatography ; Cancer, Hypoxia, and Metabolism ; Alcohol Consumption and Health Effects