jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Sebastian Górecki | Agnieszka Kudelko | Monika Olesiejuk
Source: Pharmaceuticals (review, 2025-09-08)
Field: Chemistry — Organic Chemistry

Antimicrobial Activity of 1,3,4-Thiadiazole Derivatives The 1,3,4-thiadiazole core has attracted significant attention due to its unique electronic structure, physicochemical properties, and wide-ranging pharmacological potential. This heterocyclic scaffold exhibits a broad spectrum of biological activities, often attributed to its capacity to modulate enzyme function, interact with receptors, and disrupt key biochemical pathways in both pathogens and host cells. Additionally, 1,3,4-thiadiazoles typically display favorable pharmacokinetic properties, including high metabolic stability and appropriate lipophilicity, which enhance their drug-likeness and bioavailability. This review presents an overview of antibacterial and antifungal compounds bearing the 1,3,4-thiadiazole scaffold that have been reported over the past five years. This publication details the chemical structures of novel 1,3,4-thiadiazole derivatives and reports the results of antibacterial and antifungal activity assays conducted against a range of microbial strains. Furthermore, it provides conclusions regarding the structural features that influence the observed biological activity of the synthesized compounds. Antimicrobial activity assessments conducted against ten Gram-negative and nine Gram-positive bacterial strains revealed that 79 newly synthesized 1,3,4-thiadiazole derivatives exhibited either superior inhibitory efficacy relative to standard reference antibiotics or achieved a high level of bacterial growth suppression, defined as 90-100% inhibition. In antifungal assays, the compounds were evaluated against 25 fungal species representing 15 genera. Among the tested derivatives, 75 compounds demonstrated antifungal potency exceeding that of reference antifungal agents or produced growth inhibition within the 90-100% range. The information provided herein may serve as a valuable resource for medicinal and agricultural chemists engaged in the development of novel drug candidates and plant protection agents. Antimicrobial ; Antifungal ; Broad spectrum ; Antibacterial activity ; Antifungal drugs ; Antibiotics ; Drug ; Potency Synthesis and biological activity ; Synthesis and Characterization of Heterocyclic Compounds ; Structural and Chemical Analysis of Organic and Inorganic Compounds
Authors: Lei Zhong | Jinpeng Liu | Yingming Xiao | Zhenyu Song | Li Chen | Ge Li | Yi Wu
Source: Asian Journal of Pharmaceutical Sciences (article, 2025-05-24)
Field: Materials Science — Materials Chemistry

Advanced strategies of covalent organic framework nanomedicines in targeting and overcoming biological barriers Covalent organic frameworks (COFs) are crystalline and porous materials formed from periodically organized organic molecules bonded covalently to create highly stable architectures. Their mechanical properties can be precisely adjusted through structural modifications, making COFs exceptionally suitable for applications in cancer treatment and drug delivery. This review summarizes strategies for controlling the mechanical properties of COFs, including adjustments in structural dimensions, pore sizes and host-guest interactions. The remarkable advancements in drug delivery, cancer therapy, photodynamic therapy and photothermal therapy achieved through COFs with tunable mechanical properties are then discussed. By providing deeper insights into the biomedical applications of COF systems, this review aims to foster interdisciplinary research combining nanomedicine and COF materials. Additionally, the review explores recent studies and discoveries on COFs' potential as innovative drug carriers capable of biological overcoming barriers such as the blood-brain barrier, nasal mucosa, cutaneous layers and oral mucosa. Greater insight into both the limitations and potential of COFs could pave the way for developing more effective and targeted strategies within this challenging field. Covalent bond ; Nanotechnology ; Chemistry ; Computational biology ; Medicine ; Materials science ; Biology ; Organic chemistry Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Luminescence and Fluorescent Materials
Authors: Jianqin Li | Yan Yang | Lei Wang | Quanli Liu | Xiaohong Kang | Yun Yang
Source: International Journal of Molecular Medicine (review, 2025-09-25)
Field: Chemistry — Organic Chemistry

Quinazolinone derivatives as potential anti‑tumor agents: Structural features and molecular mechanisms in inducing cell death (Review) The quinazolinone scaffold is widely present in natural compounds and serves as a core structural unit in various alkaloids. Its structural flexibility is a major advantage in anti‑tumor drug development. Characterized by a fused bicyclic system, this scaffold enables precise pharmacological modulation through targeted chemical modifications, allowing the regulation of multiple cell death pathways, including apoptosis, autophagy, ferroptosis, senescence, pyroptosis and necrosis. This review systematically describes the molecular mechanisms by which quinazolinone derivatives induce tumor cell death and critically evaluates their clinical translation potential. In addition, quinazolinone‑based agents approved by the Food and Drug Administration and those in preclinical development as targeted anti‑tumor therapies are summarized, providing new perspectives and methodological frameworks for advancing oncology drug discovery. Quinazolinone ; Pyroptosis ; Programmed cell death ; Drug discovery ; Drug development ; Drug ; Molecular medicine ; Scaffold Quinazolinone synthesis and applications ; Synthesis and Characterization of Heterocyclic Compounds ; Synthesis and biological activity
Authors: Qiang Li | Hengrui Liu | Jiayan Jin | Yixin Zhang | S. Li | Lin Wang | Shirong Zhao | Chu-Tse Wu | Zhie Fang | Jide Jin
Source: Med Research (article, 2025-04-18)
Field: Chemistry — Physical and Theoretical Chemistry

Traditional Chinese Medicine Properties and Microcalorimetry: BioScience Evaluation ABSTRACT The properties theory of traditional Chinese medicine (TCM), characterized by cold, hot, warm, and cool four properties, is fundamental to its development, distinguishing it from natural, botanical, and chemical medicines. However, despite its significance, there is no unified theoretical definition, bioscientific characterization, or standardized evaluation of TCM's medicinal properties, as scholars use diverse methods and hold varying opinions. Historically, TCM practitioners relied on intuitive physical perspectives due to limited scientific knowledge and tools. This study aims to investigate the fundamental nature and core standards of TCM's medicinal properties from an underlying logical thinking and physics perspective, with a focus on the four properties of TCM and the ‘macro‐micro’ doctrine extension and integration outlook. The research examines the current state, progress, and trends in TCM properties, exploring their relationship with the ‘thermodynamic outlook of TCM properties' and the use of microcalorimetry. This paper adopts a systematic approach, drawing on theories, research methodologies, and practical results from various TCM practitioners. Microcalorimetry is employed as a method to explore the four properties of TCM and their broader implications. The research highlights the connection between the four properties of TCM and thermodynamics, demonstrating the effectiveness of microcalorimetry in understanding these properties. It presents a structured outlook on “quality differentiation of drug properties–drug properties are characterized by curative effect–curative effect monitoring clinical (‘Q’–P–‘C’)” and introduces the new concept of “stylization of TCM.” By integrating both shared characteristics and individual differences of theories, research methods, and practical achievements from multiple TCM scholars, this provides a feasible approach to standardizing TCM's medicinal properties, thereby further deepening the understanding and application of TCM through a structured, physics‐based framework. Isothermal microcalorimetry ; Traditional medicine ; Medicine ; Thermodynamics ; Physics thermodynamics and calorimetric analyses ; Pharmacological Effects of Natural Compounds ; Viral gastroenteritis research and epidemiology
Authors: N. Senthilnathan | Çağatay M. Oral | Martin Pumera
Source: ACS Applied Materials & Interfaces (article, 2025-03-27)
Field: Materials Science — Materials Chemistry

Magneto-Fluorescent Microrobots with Selective Detection Intelligence for High-Energy Explosives and Antibiotics in Aqueous Environments Fluorescence-based sensing is a straightforward and powerful technique with high sensitivity for the detection of a wide range of chemical and biological analytes. Integrating the high sensing capabilities of fluorescent probes with wireless navigation systems can enable the extension of their operational range, even in challenging scenarios with limited accessibility or involving hazardous substances. This study presents the development of molecularly engineered magneto-fluorescent microrobots based on the push-pull quinonoids by incorporating magnetic nanoparticles using a reprecipitation approach with the aim of detecting high-energy explosives and antibiotics in aqueous environments. The magnetic components in the microrobots offer remotely controlled navigability toward the intended target areas under the guidance of external magnetic fields. Upon interactions with either explosives (picric acid) or antibiotics (tetracycline), the microrobots' intrinsic fluorescence switches to a "fluorescence off" state, enabling material-based intelligence for sensing applications. The molecular-level interactions that underlie "on-off" fluorescence state switching upon engagement with target molecules are elucidated through extensive spectroscopy, microscopy, and X-ray diffraction analyses. The microrobots' selectivity toward target molecules is achieved by designing microrobots with amine functionalities capable of intermolecular hydrogen bonding with the acidic hydroxyl group of picric acid, leading to the formation of water-soluble charge transfer picrate complexes through proton transfer. Similarly, proton transfer interactions play a key role in tetracycline detection. The selective fluorescence switching performance of microrobots in fluidic channel experiments illustrates their selective sensing intelligence for target molecules in an externally controlled manner, highlighting their promising characteristics for sensing applications in real-world scenarios. Materials science ; Explosive material ; Fluorescence ; Aqueous solution ; Magneto ; Nanotechnology ; Energy (signal processing) ; Optics ; Organic chemistry ; Electrical engineering ; Magnet ; Engineering Luminescence and Fluorescent Materials ; Micro and Nano Robotics ; Photoreceptor and optogenetics research
Authors: Iván Montenegro | C. Pérez | Begoña González | Ángeles Domínguez | Elena Gómez
Source: Molecules (article, 2025-01-06)
Field: Chemistry — Organic Chemistry

Thermal Characterization and Heat Capacities of Seven Polyphenols Polyphenolic compounds are key elements in sectors such as pharmaceutics, cosmetics and food; thus, their physicochemical characterization is a vital task. In this work, the thermal behavior of seven polyphenols (<i>trans</i>-resveratrol, <i>trans</i>-polydatin, kaempferol, quercetin, myricetin, hesperidin, and (-)-epicatechin) was investigated with DSC (differential scanning calorimetry) and TGA (thermogravimetric analysis). Melting temperatures, enthalpies of fusion and decomposition temperatures were determined, and heat capacities were measured in the temperature range from 283.15 K to 363.15 K. Results were compared to the scarce experimental data available in the literature, showing a satisfactory agreement. All compounds were found to be thermally stable until melting, upon which they rapidly decomposed. Myricetin was the only polyphenol that presented polymorphic behavior, exhibiting two phase transitions prior to melting. Heat capacities increased minimally with temperature in the studied range. In addition, the group contribution method developed by Marrero and Gani was used to estimate the thermal properties of the polyphenols, achieving high accuracy for melting temperatures. Myricetin ; Differential scanning calorimetry ; Thermogravimetric analysis ; Polyphenol ; Chemistry ; Quercetin ; Atmospheric temperature range ; Thermal decomposition ; Kaempferol ; Organic chemistry ; Materials science ; Thermodynamics Chemical Thermodynamics and Molecular Structure ; Thermal and Kinetic Analysis ; Computational Drug Discovery Methods
Authors: Bharti Sachin Fegade | Sameer Chaudhari | Rupali Likhar | Ritesh Bhole | Pravin S. Uttekar | Sandeep S. Pathare | Swastika Maitra | Daniel Ejim Uti | Magdi E. A. Zaki | Esther Ugo Alum
Source: Discover Oncology (article, 2025-05-15)
Field: Chemistry — Organic Chemistry

Design, synthesis, molecular docking and molecular dynamics studies of some 3-methoxy flavone derivatives as an anti-breast cancer agent This study provides a foundation for designing flavone derivatives with N-heterocyclic ring incorporation as anticancer medicines. Molecular dynamics ; Breast cancer ; Chemistry ; Docking (animal) ; Combinatorial chemistry ; Computational biology ; Molecular model ; Computational chemistry ; Stereochemistry ; Cancer ; Biology ; Medicine ; Genetics Synthesis and biological activity ; Computational Drug Discovery Methods ; Bioactive Compounds and Antitumor Agents
Authors: Inês Santos | Adelaide Sousa | Abel Vale | Félix Carvalho | Eduarda Fernandes | Marisa Freitas
Source: Archives of Toxicology (review, 2025-06-10)
Field: Materials Science — Materials Chemistry

Protective effects of flavonoids against silver nanoparticles-induced toxicity Silver nanoparticles (AgNP) are becoming increasingly prevalent in daily life due to their unique properties, which have expanded their application across multiple sectors. This widespread use has led to a marked rise in human exposure to AgNP, raising concerns about their safety and potential health impacts. Studies have demonstrated that AgNP can induce harmful effects, including oxidative stress and pro-inflammatory responses, underscoring the need to identify protective agents to mitigate health risks. Flavonoids, known for their anti-inflammatory and antioxidant properties, hold significant promise as effective agents in mitigating the toxic effects of AgNP. This review examines the current literature on the protective effects of flavonoids against AgNP toxicity. It highlights the underlying mechanisms by which flavonoids exert protective actions, with a focus on relevant pathways and molecular interactions. The results of in vitro and in vivo studies demonstrated that flavonoids exert protective effects against AgNP-induced damages through their antioxidant and anti-inflammatory activity. This analysis underscores the flavonoids potential as a promising strategy to reduce the negative impacts of AgNP, supporting safer and more sustainable applications of nanotechnology across diverse fields. Toxicity ; Silver nanoparticle ; Chemistry ; Pharmacology ; Nanoparticle ; Environmental chemistry ; Toxicology ; Medicine ; Nanotechnology ; Biology ; Materials science ; Organic chemistry Nanoparticles: synthesis and applications
Authors: Angela Fulvia Tricase | Maria Maddalena Cavalluzzi | Alessia Catalano | Michela De Bellis | Annalisa De Palma | Giovanna Basile | Maria Stefania Sinicropi | Giovanni Lentini
Source: Molecules (review, 2025-07-31)
Field: Chemistry — Organic Chemistry

Insights into the Activities and Usefulness of Deoxynojirimycin and Morus alba: A Comprehensive Review Deoxynojirimycin (DNJ), the first isolated iminosugar, is a natural alkaloid acting as a potent inhibitor of α-glucosidase with high nutritional value. It naturally occurs in plants (especially <i>Morus</i> spp.), microbes, and insects or can be synthesized. Diverse biological activities, such as antihyperglycemic, lipid-lowering, antitumor, antiviral, and anti-inflammatory, have been recognized for this compound. However, DNJ has not been approved as a food supplement until now. Several studies, also in clinics, are carried out on <i>Morus</i> spp. containing DNJ. Among <i>Morus</i> spp., <i>Morus alba</i> L. (white mulberry), <i>Morus nigra</i> L. (black mulberry), and <i>Morus rubra</i> L. (red mulberry) are the three main species that grow all over the world. Some spurious studies have been conducted on Reducose<sup>®</sup> and Glubloc™, two products that contain DNJ and <i>Morus alba</i>, respectively. However, mulberry allergy, including respiratory allergy, airborne contact urticaria, anaphylaxis, oral allergy syndrome, and food induced urticaria, may be observed. This review aims to explore a crucial and timely question: how DNJ exerts its biological effects and what role it may play in therapeutic applications. We provide a comprehensive summary of the current understanding of DNJ's pharmacological potential and the methods used for its production. We also report recent developments in clinical studies on <i>Morus alba</i>, Reducose<sup>®</sup> and Glubloc™. Moraceae ; Traditional medicine ; Iminosugar ; Biology ; Allergy ; Medicine ; Biochemistry ; Immunology Carbohydrate Chemistry and Synthesis ; Polyamine Metabolism and Applications ; Legume Nitrogen Fixing Symbiosis
Authors: Farman Ali | Atef Masmoudi | Tamim Alkhalifah | Fahad Alturise | Wajdi Alghamdi | Majdi Khalid
Source: International Journal of Biological Macromolecules (article, 2025-05-02)
Field: Chemistry — Analytical Chemistry

IR-MBiTCN: Computational prediction of insulin receptor using deep learning: A multi-information fusion approach with multiscale bidirectional temporal convolutional network Deep learning ; Convolutional neural network ; Fusion ; Computer science ; Artificial intelligence ; Insulin ; Insulin receptor ; Pattern recognition (psychology) ; Machine learning ; Internal medicine ; Insulin resistance ; Medicine Spectroscopy and Chemometric Analyses ; Spectroscopy Techniques in Biomedical and Chemical Research ; Advanced Chemical Sensor Technologies
Authors: Qi Sun | Xiang Chen | Xianlu Lei | Xia Ran | Yuting Yin | Jianmei Li | Tao Le
Source: Biosensors and Bioelectronics (review, 2025-10-15)
Field: Chemistry — Analytical Chemistry

Molecularly imprinted polymers for mycotoxin biosensing: Rational design, advanced applications, and future horizons Transformative learning ; Molecularly imprinted polymer ; Rational design ; Food safety ; Microfluidics ; Traceability Analytical chemistry methods development ; Advanced biosensing and bioanalysis techniques ; Marine Toxins and Detection Methods
Authors: Madiha Saqlain | Hafiz Muhammad Zohaib | Maroof Ahmad Khan | Samina Qamar | Sara Masood | Muhammad Lauqman | Mubashar Ilyas | Muhammad Irfan | Hui Li
Source: Chemistry - An Asian Journal (article, 2025-02-04)
Field: Chemistry — Inorganic Chemistry

Evaluating the Drug Delivery Capacity of 3D Coordination Polymer for Anticancer Drugs We synthesized {[Cd<sub>2</sub>(dTMP)<sub>2</sub>(4,4'-azpy)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>] ⋅ 3(O)}<sub>n</sub> a novel three-dimensional metal nucleotide coordination polymer (CP-1). An assessment of the CP-1 binding affinity for anticancer drugs was conducted using molecular dynamic simulations. The virtual screening results depict that CP-1 has a lot of potential for encapsulating the anthracycline anticancer drug doxorubicin (DOX). It hasn't yet been investigated how to accomplish high loading capacity, efficiency, and controlled release of DOX in dTMP-based 3D metal coordination polymers. Utilizing DOX as a drug model and our system as a drug-loading vehicle, we used UV-visible and circular dichroism titrations to examine the effects of its encapsulation and release. The mechanism of drug loading and release was investigated through pH-responsive behavior by adjusting the pH value to 8, 7, 6, and 5. The results indicate the CP-1 has a robust affinity for DOX at pH 7, which facilitates its loading on 3D porous coordination polymer. However, the maximum cumulative drug release of 87.11 % was observed at pH 5. The higher correlation coefficient (R<sup>2</sup>) was obtained at pH 5 with the Higuchi equation. It indicated that the drug released was primarily controlled with the diffusion mechanism. The CP-1 polymer's ability to encapsulate DOX while also permitting a possible controlled-release mechanism is confirmed by the combined insights from the experimental findings, energy graphs, RMSD analysis, and radius of gyration (Rg) data from MD simulations. Chemistry ; Polymer ; Radius of gyration ; Drug delivery ; Drug ; Doxorubicin ; Titration ; Combinatorial chemistry ; Physical chemistry ; Pharmacology ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Metal complexes synthesis and properties ; Dendrimers and Hyperbranched Polymers
Authors: Yotaro Kasahara | Takashi Takeda | Shun Dekura | Yoshiki Ishii | Hayato Anetai | Atsuro Takai | Ichiro Hisaki | Masayuki Takeuchi | Tomoyuki Akutagawa
Source: Journal of the American Chemical Society (article, 2025-05-25)
Field: Chemistry — Organic Chemistry

Supramolecular Polymorphism of the Hydrogen-Bonded <i>C</i><sub>3</sub>-Symmetrical Hexadehydrotribenzo[12]annulene Derivative The <i>C</i><sub>3</sub>-symmetric hexadehydrotribenzo[12]annulene (<b>[12]DBA</b>) derivative (<b>1a</b>) with three tetradecylamide (-NHCOC<sub>14</sub>H<sub>29</sub>) chains capable of hydrogen-bonding interaction formed either a two-dimensional lamellar (<b>LM</b>) or a one-dimensional (1D) nanofiber (<b>NF</b>) molecular assembly, depending on the association state of the amide hydrogen bonds in the solution phase. The intermolecular amide hydrogen-bonding modes in the <b>LM</b> and <b>NF</b> structures were different from each other. The <b>NF</b> structure was metastable, 2.2 kJ mol<sup>-1</sup> less stable than that of the <b>LM</b> structure, and was obtained through organogel formation. In CHCl<sub>3</sub>, <b>1a</b> exhibited a 1D association behavior following the isodesmic model (<i>K</i> = 2.18 × 10<sup>3</sup> M<sup>-1</sup>) due to intermolecular amide hydrogen bonds, whereas the presence of CH<sub>3</sub>CN inhibited this association state. The <b>NF</b> structure had larger amplitude dynamics about the polar amide group than that of the <b>LM</b> structure, undergoing a phase transition from the <b>NF</b> to the <b>LM</b> structure upon heating. The absorption spectra of <b>NF</b> and solid-state <b>LM</b> were different from each other, exhibiting different optical properties. The coexistence of intermolecular amide hydrogen bonds and van der Waals interactions among the <i>C</i><sub>3</sub>-symmetric molecules resulted in polymorphic phenomena, where energetically similar molecular assemblies were expressed. Annulene ; Chemistry ; Supramolecular chemistry ; Derivative (finance) ; Polymorphism (computer science) ; Hydrogen bond ; Stereochemistry ; Hydrogen ; Crystallography ; Computational chemistry ; Molecule ; Crystal structure ; Organic chemistry Synthesis and Properties of Aromatic Compounds ; Luminescence and Fluorescent Materials ; Porphyrin and Phthalocyanine Chemistry