jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Ying Zhang | Jia Fan | Shanji Nan | Jiaqi Pan | Wanxu Guo | Yizhi Zhang
Source: Journal of Integrative Neuroscience (article, 2025-10-31)
Field: Chemistry — Organic Chemistry

Rubiadin Alleviates Alzheimer’s Disease Pathology via NF-κB Pathway Regulation Our results provide experimental evidence supporting the preclinical research and future clinical applications of RB, thereby facilitating the development of new drugs for AD clinical therapy. Disease ; Clinical disease ; Experimental pathology ; Preclinical research ; Clinical trial ; Human disease Quinazolinone synthesis and applications ; Bioactive natural compounds ; Morinda citrifolia extract uses
Authors: Olimpia Llalla-Córdova | Javier E. Ortiz | Mauricio Piñeiro | Luciana R. Tallini | Laura Torras‐Claveria | Hibert Huaylla | Ana María Mejía‐Jaramillo | Omar Triana‐Chávez | Edison Osorio | Lorena Luna | Gabriela E. Feresin
Source: Plants (article, 2025-11-18)
Field: Chemistry — Organic Chemistry

Pharmacological Potential of Peruvian Eustephia Species (Amaryllidaceae): Alkaloid Diversity, Cholinesterase Inhibition, and Anti-Trypanosoma cruzi Activity The Amaryllidaceae family represents a prolific source of pharmacologically active compounds, boasting over 700 diverse alkaloids identified to date. However, the genus <i>Eustephia</i> (Amaryllidoideae subfamily) remains largely unexplored. This study focused on the alkaloid profiles and pharmacological potential of bulb and leaves extracts from three Peruvian <i>Eustephia</i> species (<i>E. coccinea</i>, <i>E. darwinii</i>, and <i>E. hugoei</i>). The phenolic and flavonoid levels as well as the antioxidant activity of the methanolic extracts, were determined. Twenty-six alkaloids were identified in the alkaloid-enriched extracts (AEEs). Homolycorine-type alkaloids predominated in <i>E. darwinii</i> and <i>E. hugoei</i>, whereas <i>E. coccinea</i> displayed greater chemical diversity showing assoanine as the main detected alkaloid. In addition, candimine was widely distributed across species. AEEs showed stronger enzyme inhibition of acetylcholinesterase (AChE) compared to butyrylcholinesterase (BuChE). Notably, the AEE from <i>E. coccinea</i> leaves showed the highest AChE inhibition (IC<sub>50</sub> = 1.82 μg/mL), while the AEE from bulbs exhibited the strongest BuChE inhibitory activity (IC<sub>50</sub> = 61.22 μg/mL). Regarding anti-<i>T. cruzi</i> effect, the <i>E. darwinii</i> bulbs AEE was most potent and selective against amastigote forms (IC<sub>50</sub> = 2.1 μg/mL; SI = 8.83). These findings underscore the potential of Peruvian <i>Eustephia</i> species as promising sources of pharmacologically relevant alkaloids, with possible applications in neurodegenerative disorders and Chagas disease. Butyrylcholinesterase ; Alkaloid ; Acetylcholinesterase ; Cholinesterase ; Aché ; Amaryllidaceae ; Flavonoid ; Trypanosoma cruzi Chemical synthesis and alkaloids ; Advanced Synthetic Organic Chemistry ; Phytochemistry and biological activities of Ficus species
Authors: Deepali M. Wanode | Kumud Bhendarkar | Pramod B. Khedekar
Source: Journal of Applied Pharmaceutical Science (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Discovery of pyrazole–pyrazoline derivatives as VEGFR-2 kinase inhibitors: In silico approach Angiogenesis, the formation of new blood vessels, plays an important role in tumor growth and metastasis. Vascular endothelial growth factor receptor-2 (VEGFR-2) is a key regulator of this process and a crucial target for anti-angiogenic cancer therapies. In this work, a series of pyrazole–pyrazoline derivatives were designed by incorporating various heterocyclic moieties, such as thiazole, benzothiazole, pyridine, furan, thiophene, and pyrrole, to improve VEGFR-2 inhibition. Using an in silico approach, molecular docking studies with AutoDock Vina revealed strong binding interactions, particularly hydrophobic and hydrogen bonding, with amino acid residues of the VEGFR-2 protein. The compounds were tested for pharmacokinetic properties and drug-likeness using SwissADME, and their absorption, distribution, metabolism, excretion, and toxicity profiles were predicted through the pkCSM tool. Among the tested compounds, C-64 emerged as the most promising lead candidate, showing optimum binding affinity, compliance with Lipinski’s and Veber’s rules, and no predicted hepatotoxicity, cardiotoxicity, or mutagenicity. Moreover, C-64 displayed a high LD50 value, suggesting low toxicity, and the lowest total clearance, indicating prolonged retention. It also aligned well with key physicochemical parameters in the bioavailability radar and was positioned in the white region of the BOILED-Egg model, suggesting efficient gastrointestinal absorption. These findings position C-64 as a promising candidate for further optimization and preclinical development in cancer therapy. In silico ; AutoDock ; Regulator ; Docking (animal) ; Bioavailability ; Kinase ; Molecular model ; Binding site ; Lead compound Synthesis and biological activity ; Angiogenesis and VEGF in Cancer
Authors: Dilara Güntürkün | Dilara Meli | Karl J. Thorley | Meike Kuhn | Eva M. Herzig | Jonathan Rivnay | Christian B. Nielsen
Source: Journal of Materials Chemistry C (article, 2025-01-01)
Field: Materials Science — Polymers and Plastics

Impact of donor modification on azaisoindigo-based polymers for n- and p-type organic electrochemical transistors The electron-poor azaisoindigo motif, with amphiphilic side chains to facilitate ion interactions, is copolymerised with bithiophenes of varying electron-donating ability. The comonomer choice determines the dominant charge carrier species in OECTs. Comonomer ; Polymer ; Electrochemistry ; Amphiphile ; Side chain ; Transistor ; Ion Conducting polymers and applications ; Analytical Chemistry and Sensors ; Organic Electronics and Photovoltaics
Authors: Juan Carlos Pérez‐Sánchez | Jéssica Cámara | M. Carmen Blanco | Lucía Aloras-Perún | María Gil‐Moles | Rosa M. Gomila | Antonio Frontera | M. Concepción Gimeno
Source: Inorganic Chemistry Frontiers (article, 2025-12-01)
Field: Materials Science — Materials Chemistry

Tunable aurophilic aggregates as the basis of mechano- and thermochromism in gold( <scp>i</scp> ) ethynyl complexes Mechano- and thermochromism arise from packing-dependent modulation of aurophilic aggregated excited states in gold( i ) ethynyl emitters. Thermochromism ; Excited state ; Modulation (music) ; Basis (linear algebra) Luminescence and Fluorescent Materials ; Synthesis and Properties of Aromatic Compounds ; Organic Light-Emitting Diodes Research
Authors: E. D. Ladin | Ya. K. Shtaitz | Vladimir V. Chernyshov | Ilia A. Eliseev | Мaria I. Valieva | Yulia M. Sayfutdinova | S. E. Vatolina | K. D. Krasnoperova | Youcef Ballou | Dmitry S. Kopchuk | Grigory V. Zyryanov
Source: Chimica Techno Acta (article, 2025-03-10)
Field: Materials Science — Materials Chemistry

4,5-Diaryl-3-hydroxy-2,2’-bipyridine-6-carbonitriles as prospective luminophores The derivatives of 3-hydroxy-2,2'-bipyridines are of interest due to their photophysical properties. They are also efficient and selective probes for Cu2+ and Zn2+ cations. We synthesized a series of 4,5-diaryl-3-hydroxy-2,2'-bipyridine-6-carbonitriles and studied their photophysical properties both in acetonitrile solutions and in powders. The compounds have high fluorescence quantum yield values in powder (up to 92.9%) and low values in acetonitrile solutions. Also, in acetonitrile solutions these compounds exhibit the large Stokes shift values, up to 241 nm, which is important for biovisualization applications. The photophysical properties of several compounds in different solvents were studied. It was demonstrated that the addition of Zn2+ cations to solutions of these compounds in THF results in a significant hypsochromic shift of the emission maximum simultaneously with a significant increase in the emission intensity. This shows that these compounds are potential probes for Zn2+ cations. 2,2'-Bipyridine ; Chemistry ; Organic chemistry ; Crystal structure Luminescence and Fluorescent Materials ; Molecular Sensors and Ion Detection ; Photochemistry and Electron Transfer Studies
Authors: Joost P. G. Sluijter | Aina Cervera-Barea | Maaike J. G. Schotman | Evelien Roos | Marlijn Jansen | Joyce Visser | Eva van Rooij | Gerard J.J. Boink | Klaus Neef | Patricia Y. W. Dankers | Steven A. J. Chamuleau
Source: Research Square (preprint, 2025-08-07)
Field: Materials Science — Biomaterials

Hydrogel-based delivery of antimiR-195 in a porcine model of myocardial infarction Myocardial infarction ; Delivery system ; Computer science ; Chemistry ; Internal medicine ; Medicine ; Biomedical engineering Electrospun Nanofibers in Biomedical Applications ; Tissue Engineering and Regenerative Medicine ; Cardiac Fibrosis and Remodeling
Authors: Samadhan A. Shenmare | Dnyaneshwar M. Sirsat | Sadanand N. Shringare | Nagesh Edake | Nikita N. Mali | Raghunath B. Bhosale | Pravin S. Bhale
Source: Croatica Chemica Acta (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Synthesis, Characterization and Biological Evaluation of Imidazo[1,2-a]pyridine Integrated Thiazole Chalcones as Potent Anti-Breast Cancer and Antimicrobial Agents A novel series of imidazo[1,2-a]pyridine-thiazole-chalcone hybrids (8a-l) were synthesized and evaluated for their in vitro anticancer and antimicrobial activities.The anticancer potential was assessed against the human breast cancer cell line MCF-7 using the sulforhodamine B (SRB) assay.Most of the synthesized compounds exhibited moderate cytotoxic activity, with compound 8i showing the highest potency (GI = 19.0M) compared to the reference drug adriamycin (GI = 0.4 M).Structure-activity relationship (SAR) analysis revealed that electron-donating substituents, particularly methoxy groups at the para-position of the phenyl ring in the thiazole moiety, significantly enhanced anticancer activity, whereas electron-withdrawing groups such as cyano reduced it.The antimicrobial efficacy of the synthesized derivatives were determined by the disc diffusion method against bacteria.Several compounds, notably 8g, 8j, 8k, and 8l exhibited broadspectrum antimicrobial activity comparable to the standard drug ciprofloxacin.Overall, these findings demonstrate that imidazo[1,2-a] pyridine-thiazole-chalcone hybrids represent a promising class of multifunctional bioactive molecules with significant anticancer and antimicrobial potential, offering valuable insights for future structural optimization and therapeutic development. Thiazole ; Antimicrobial ; Cancer ; Biological activity ; Antifungal Synthesis and biological activity ; Synthesis and Reactivity of Heterocycles ; Synthesis of Organic Compounds
Authors: Madeeha Ali | Peter J. Tonge
Source:  (article, 2025-12-10)
Field: Chemistry — Organic Chemistry

Only Time Will Tell: Modeling the Kinetics of Covalent Inhibitors The selection and optimization of drug leads is largely driven by equilibrium parameters such as IC50 values. However, this approach does not account for the time-dependence of drug-target interactions which is important given that drug and target con Kinetics ; Selection (genetic algorithm) ; Drug ; Work (physics) ; Covalent bond Click Chemistry and Applications ; Computational Drug Discovery Methods ; Receptor Mechanisms and Signaling
Authors: Arshjot S. Dhaliwal | Arunima Verma | Padmabati Mondal
Source: RSC Advances (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

In search of a photoswitchable drug for serotonin receptors: a molecular dynamics simulation study G-protein-coupled receptors are membrane-bound proteins that control physiological and psychological activities such as hormonal regulation, sensory signaling and neurotransmission in the human body. The photoisomerization capability of azobenzenes has enabled the development of a new generation of photoswitchable drugs that offer greater efficacy while reducing the side effects typical of conventional treatments. Serotonin binding to the serotonin receptor can be controlled by conjugating it with <i>cis</i> and <i>trans</i> photoswitchable isomers of azobenzene at the hydroxyl position. We have used a combination of molecular dynamics (MD) simulation and free-energy methods for receptor binding to <i>trans</i>-azobenzene-fused-serotonin (TAS) and <i>cis</i>-azobenzene-fused serotonin (CAS) ligand systems. The CAS ligand experienced greater conformational fluctuations in comparison to the TAS ligand. Binding free-energy values showed significant differences between the CAS-receptor and TAS-receptor complexes, indicating that the TAS ligand binds actively to the serotonin receptor as compared to the CAS ligand. It also revealed that the presence of a lipid membrane has a strong influence on the stability and dynamics of the receptor-ligand complex and, thus, on the differential binding free-energy values. The change in binding free energy between the CAS-receptor and TAS-receptor complexes is found to be entropically driven. A qualitative and quantitative analysis of the stacking interactions between aromatic residues of interest and each ligand indicates that T-type stacking interactions predominate and particularly Trp327 and Phe330 residues contribute notably to the stability of the TAS-receptor complex. The study indicates that by leveraging the photoswitchable properties of azobenzenes, a photoswitchable serotonin-based drug with tunable binding affinity can be designed, which may facilitate advanced drug discovery and therapeutic approaches for mental health treatments. Serotonin ; Molecular dynamics ; Drug ; Chemistry ; Receptor ; Pharmacology ; Computer science ; Neuroscience ; Psychology ; Computational chemistry ; Biochemistry ; Medicine Photochromic and Fluorescence Chemistry ; Receptor Mechanisms and Signaling ; Photoreceptor and optogenetics research
Authors: Satyajit D. Sarker
Source: Natural Products Analysis (article, 2025-02-25)
Field: Chemistry — Organic Chemistry

Natural Products Analysis—A New Journal That Promotes Innovations and Sustainability in the Analysis of Natural Products Scilight Press is an international academic publisher dedicated to open-access peer-reviewed journals and books. As a global multidisciplinary publisher, we provide a platform for researchers, scholars, and academics to disseminate their work across diverse fields of study. We are committed to advancing knowledge and fostering academic discourse. Sustainability ; Multidisciplinary approach ; Work (physics) ; Natural (archaeology) ; Dissemination ; Natural resource Plant-Derived Bioactive Compounds ; Medicinal Plants and Neuroprotection
Authors: Anne Rodallec | R. J. Lee | Jingming Cao | Sophie Marolleau | Julien Nicolas | Sébastien Benzekry
Source: SPIRE - Sciences Po Institutional REpository (preprint, 2025-01-01)
Field: Materials Science — Biomaterials

Model-Driven Scheduling of Nanocarriers: Application to an Anticancer Polymer Prodrug Administered Subcutaneously Paclitaxel (Ptx) is a key chemotherapeutic, but its commercial formulations cause toxicity due to emulsifiers. New Ptx formulations aim to improve efficacy and pharmacokinetics (PK), but are exclusively devoted to intravenous administration (IV), which is an invasive and costly administration route. We have developed a subcutaneously (SC) injectable Ptx-polymer (Ptx-PAAm) and propose here a mathematical model to optimize its administration.Pharmacokinetics and pharmacodynamics (PD) studies were performed on MCF-7 tumor-bearing mice. The PK model was developed on both intravenous (IV) Ptx and SC Ptx-PAAm (7mg/kg) data. The PD model was developed on three PD data sets (control, IV Ptx, SC Ptx-PAAm 15mg/kg), and validated on an independent group (SC Ptx-PAAm 60mg/kg). Simulations explored multiple treatment schedules, and the most effective ones were tested in vivo.The optimal model included a two-compartment PK structure and drug resistance in the PD component. The in vivo results demonstrated excellent agreement with the model predictions. A loading dose followed by daily administration achieved 60% complete response, outperforming previous internal results (tumor volume reduced to 60 versus 1350mm³), without additional toxicity.Our PK/PD model showed SC Ptx-PAAm with optimized regimens significantly increased efficacy over standard schedules. Pharmacokinetics ; Paclitaxel ; Prodrug ; Anticancer drug ; Pharmacodynamics ; In vivo biodegradable polymer synthesis and properties
Authors: Rachel Smith | Catherine Brookes | Michael Morris | Perdita E. Barran
Source: ChemRxiv (preprint, 2025-04-15)
Field: Chemistry — Spectroscopy

Twenty-Five years of High-throughput Screening of Biological Samples with Mass Spectrometry: Current Platforms and Emerging Methods Robust high-throughput screening (HTS) approaches to discover new chemical entities are desirable for research and translation. Applications where high-throughput (HT) methods are particularly demanded also include the screening of potential therapeutics for drug discovery and development, profiling of biofluids for disease biomarker discovery, and clinical diagnostics. Complementing the demand for HTS from specific application areas are substantial technological advancements in the fields of automation, microfluidics and ambient ionisation that facilitate highly automated and sophisticated analytical workflows. The time period spanning 2000-2025 has witnessed a significant expansion in mass spectrometry (MS) capabilities and technology. This has included novel ionisation approaches that can achieve rapid analysis with minimal solvent and sample consumption, whilst retaining high sensitivity and specificity in the absence of chromatography. Despite the demand for HTS methods and the well-documented analytical capabilities of MS, optical methods dominate as HTS detection methods of choice. This perspective provides an overview of the evolution of HTS-MS over the last 25 years, focusing on emerging approaches which also provide efficient and sustainable workflows that compete with optical detection. Additionally, this perspective will highlight challenges to the field that may hinder widespread adoption and consider lessons from the COVID-19 pandemic as well as the drive towards sustainability’s impact of the future of HTS-MS and analytical chemistry. Current (fluid) ; Throughput ; Mass spectrometry ; Computer science ; Computational biology ; Data science ; Engineering ; Chemistry ; Chromatography ; Biology ; Telecommunications Mass Spectrometry Techniques and Applications
Authors: RAVI CH | KIRAN KUMAR K | G Krishnaveni
Source: Asian Journal of Pharmaceutical and Clinical Research (article, 2025-12-07)
Field: Chemistry — Analytical Chemistry

A STUDY OF DEVELOPMENT AND VALIDATION OF A METHOD FOR SIMULTANEOUS ESTIMATION OF LOBEGLITAZONE SULFATE AND GLIMEPIRIDE USING REVERSEDPHASE HIGH-PERFORMANCE LIQUID CHROMATOGRAPHY IN DOSAGE FORM AND CHARACTERIZATION OF DEGRADANTS USING LIQUID CHROMATOGRAPHY–MASS SPECTROMETRY Objectives: A novel, speedy, and accurate high-performance liquid chromatography approach has been established for quantitatively analyzing lobeglitazone sulfate and glimepiride. Methods: In this method, the drugs were separated using Inertsil Octadecylsilyl (ODS) 250 × 4.6 mm, 5 μm column with a flow rate of 1 mL/min. The buffer consists of 1 mL of formic acid, which is dissolved in 1 L Milli-Q water, and a mobile phase consisting of a 50:50 (v/v) mixture of 0.1% formic acid and acetonitrile. The 260 nm wavelength was used for detection. Results: Lobeglitazone sulfate concentrations ranging from 12.5 μg/mL to 75 μg/mL and glimepiride concentrations from 25 μg/mL to 150 μg/mL show good linearity in the suggested approach. The limit of detection and limit of quantification values were 0.3 μg/mL, 1.0 μg/mL and 0.15 μg/mL, 0.5 μg/mL for glimepiride and lobeglitazone sulfate, respectively. All the parameters of accuracy, specificity, and method precision were all within the acceptable limit. Conclusion: In the forced degradation studies, the degradation products were characterized by the use of liquid chromatography–mass spectrometry. The current method was found to be simple, economical, suitable, and validated according to the International Council for Harmonization guidelines. Glimepiride ; Formic acid ; Degradation (telecommunications) ; Detection limit ; Dosage form ; Sulfate Analytical Methods in Pharmaceuticals ; Pesticide Residue Analysis and Safety ; Analytical Chemistry and Chromatography
Authors: Rodríguez Picazo, María de las Nieves | Buil Juan, María Luisa | Esteruelas Rodrigo, Miguel Ángel
Source: Zaguan (University of Zaragoza Repository) (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Preparación, Aromaticidad y Reacciones de Complejos Osmatiazol y Osmaoxazol La Tesis demuestra que la síntesis organometalica multicomponente es un procedimiento eficiente para generar metaladiheterociclos aromáticos. Prueba de ello es la preparación de complejos osmatiazol y osmaoxazol y sus respectivos cationes osmatiazolio y osmaoxazolio, que poseen esqueletos formados por anillos resultado de la sustitución formal de la unidad CH, en la posición cinco, de los diheterocciclos tiazol y oxazol, por el fragmento OsH(IPr)(PiPr3). La construcción de los nuevos anillos se ha llevado a cabo mediante una secuencia de tres reacciones: formación de un intermediario alquilidino¿osmio (II)¿tioamidato o ¿amidato, acoplamiento alquilidino¿tioamidato o ¿amidato y desprotonación del cation azolio resultante. El anillo osmatiazol es ligeramente menos aromático que su forma protonada osmatiazolio y que el tiazol. Estos ciclos sulfurados son más aromáticos que sus homólogos con oxígeno, los anillos osmaoxazol, osmaoxazolio y oxazol. En presencia de fenilacetileno, El centro metálico de los intermedios azolio pierde el ligando fosfina, lo que provoca la desestabilización del anillo aromático, que se rompe, adicionando los enlaces Os¿H y Os¿C al triple enlace C¿C del alquino, para generar ligandos tridentados alilo, N¿funcionalizados con grupos tioamida o amida. Por el contrario, las moléculas hidruro¿osmatiazol y e hidruro¿osmaoxazol experimentan la sustitución nucleofílica del ligando hidruro por un grupo acetiluro, para dar derivados alquinilo¿osmatiazol y alquinilo¿osmaoxazol, a través de intermedios dihidruro¿osmio (IV)¿acetiluro.<br /> Order (exchange) ; Field (mathematics) ; Key (lock) ; Work (physics) Synthesis of Tetrazole Derivatives ; Ferrocene Chemistry and Applications ; Inorganic and Organometallic Chemistry