jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Neeru Malik | Rajesh Kumar Singh
Source: RSC Medicinal Chemistry (review, 2025-01-01)
Field: Chemistry — Organic Chemistry

Five years of research on 2,4-thiazolidinediones as anticancer agents: medicinal chemistry insights (2020–2024) 2,4-Thiazolidinediones (2,4-TZDs) are a class of heterocyclic compounds traditionally recognized for their antidiabetic activity, particularly as peroxisome proliferator-activated receptor gamma (PPARγ) agonists. However, in recent years, they have emerged as promising anticancer scaffolds due to their ability to influence key molecular pathways involved in tumorigenesis, including cell proliferation, apoptosis, angiogenesis, and metastasis. The structural flexibility of the 2,4-TZD core-especially at the C-5 position-makes it highly amenable to derivatization, offering opportunities to fine-tune bioactivity and selectivity. This review presents a focused evaluation of 2,4-TZD derivatives reported between 2020 and 2024, emphasizing structure-activity relationship (SAR) studies and their implications for anticancer drug design. We discuss how various substituent modifications influence cytotoxic potency and target selectivity. In addition, we explore the molecular mechanisms underlying the anticancer activity of selected 2,4-TZD derivatives, along with an overview of their pharmacological relevance. This compilation aims to serve as a valuable resource for medicinal chemists and drug discovery researchers working on next-generation 2,4-TZDs as targeted anticancer therapeutics. Chemistry ; Pharmacology ; Medicine Synthesis and biological activity ; Enzyme function and inhibition ; Click Chemistry and Applications
Authors: Simone Santucci | Milica Vasiljevic | Haiwu Zhang | Victor Buratto Tinti | Achilles Bergne | Armando Antonio Morin-Martinez | Sandeep Kumar Chaluvadi | P. Orgiani | Simone Sanna | Anton Lyksborg-Andersen | Thomas W. Hansen | Ivano E. Castelli | Nini Pryds | Vincenzo Esposito
Source: Nature Communications (article, 2025-01-02)
Field: Materials Science — Materials Chemistry

Enhanced non-classical electrostriction in strained tetragonal ceria Electrostriction is the upsurge of strain under an electric field in any dielectric material. Oxygen-defective metal oxides, such as acceptor-doped ceria, exhibit high electrostriction 10<sup>-17</sup> m<sup>2</sup>V<sup>-2</sup> values, which can be further enhanced via interface engineering at the nanoscale. This effect in ceria is "non-classical" as it arises from an intricate relation between defect-induced polarisation and local elastic distortion in the lattice. Here, we investigate the impact of mismatch strain when epitaxial Gd-doped CeO<sub>2</sub> thin films are grown on various single-crystal substrates. We demonstrate that varying the compressive and tensile strain can fine-tune the electromechanical response. The electrostriction coefficients achieve a large M<sub>11</sub> ≈ 3.6·10<sup>-15</sup> m<sup>2</sup>V<sup>-2</sup> in lattices of in-plane compressed films, i.e., a positive tetragonality (c/a-1 > 0), with stress above 3 GPa at the film/substrate interface. Chemical and structural analysis suggests that the high electrostriction stems from anisotropic distortions in the local lattice strain, which lead to constructively oriented elastic dipoles and Ce<sup>3+</sup> electronic defects. Electrostriction ; Tetragonal crystal system ; Materials science ; Chemical physics ; Chemistry ; Crystallography ; Composite material ; Piezoelectricity ; Crystal structure Advancements in Solid Oxide Fuel Cells ; Metal Extraction and Bioleaching ; Machine Learning in Materials Science
Authors: Zongsu Han | Yifan Guo | Rong‐Ran Liang | Kunyu Wang | Yihao Yang | Yue Mao | Tiankai Sun | Mengmeng Wang | Yann Garcia | Peter R. Taylor | Wei Shi | Hong‐Cai Zhou
Source: CCS Chemistry (article, 2025-02-15)
Field: Chemistry — Electrochemistry

Regulating Open Metal Sites in Metal-Organic Frameworks to Tame Luminescence Sensing Open metal sites (OMSs) represent a distinctive feature of metal-organic frameworks (MOFs), intertwined with guest accommodation and energy transfer within nanosized pores. Fine-tuning OMSs provide an effective approach to regulating MOF’s responsiveness and binding affinity towards guests, allowing for the construction of luminescent sensors for specific analytes. Such a strategy remains unexplored due to the inherent complexity of the systems and sensing mechanisms. Herein, we delicately regulated the OMSs in PCN-700 through multiple synthetic methodologies, including direct synthesis, linker installation, and linker exchange. The resultant MOFs consist of Zr6-clusters featuring various coordination numbers. Notably, PCN-700-8u with unsaturated 8-coordinated Zr-clusters exhibited the highest sensitivity in detecting a toxic pesticide pentachloronitrobenzene (PCNB) due to the presence of strong coordination interaction, as validated through single crystal X-ray diffraction directly. PCN-700-10u/12u bearing unsaturated 10/12-coordinated clusters perform lower quenching efficiencies than PCN-700-8u, but higher than PCN-700-12s with saturated clusters. In contrast, all these MOFs exhibit similar quenching efficiencies towards hexachlorobenzene for the absence of coordination interaction. This study not only develops a cost-effective and easily attainable material for PCNB detection, but also illuminates the pivotal importance of OMSs in customizing MOF-based sensors for practical applications. Luminescence ; Metal ; Metal-organic framework ; Materials science ; Nanotechnology ; Chemistry ; Optoelectronics ; Metallurgy ; Physical chemistry Electrochemical Analysis and Applications ; Machine Learning in Materials Science
Authors: Yasser Fakri Mustafa
Source: Russian Journal of Bioorganic Chemistry (article, 2025-09-28)
Field: Chemistry — Organic Chemistry

Bioactive Coumarins: Bioorganic Strategies for Targeting Enzymes, Receptors, and DNA Coumarins, a structurally diverse class of naturally occurring and synthetic compounds, have emerged as pivotal entities in modern bioorganic chemistry. Centered around the 2H-1-benzopyran-2-one scaffold, these molecules exhibit remarkable structural plasticity, enabling fine-tuned interactions with a broad spectrum of biological targets, including enzymes, nucleic acids, and cellular receptors. This review provides a detailed overview of bioactive coumarins and their growing importance as molecular modulators and scaffolds in drug discovery and design. Special emphasis is placed on their dual role as both therapeutic agents and diagnostic probes, capable of engaging in covalent and non-covalent interactions within biological systems. The discussion highlights how strategic structural modifications enhance coumarins’ specificity and potency toward key biological macromolecules. Mechanistic insights into coumarin-based enzyme inhibition are explored, particularly with respect to active and allosteric site binding, using representative examples involving dehydrogenases, DNA repair enzymes, and cytoskeletal proteins. Furthermore, the review delves into the interaction of coumarins with nuclear receptors, such as estrogen, glucocorticoid, and peroxisome proliferator-activated receptors, elucidating their roles in modulating neurological, cardiovascular, and immunological functions. Special attention is given to the nucleic acid-binding potential of coumarins, particularly their involvement in DNA intercalation and G-quadruplex stabilization, which are promising strategies in anticancer therapy. The review also examines recent advances in sustainable synthetic methodologies, including microwave-assisted and green chemistry approaches. Analytical tools like fluorescence spectroscopy and chromatographic techniques are emphasized for their critical role in evaluating structure–activity relationships and biological responses. Finally, the pharmacokinetic behavior, safety considerations, and emerging nanotechnology-enabled delivery systems are discussed. In vivo and clinical findings underscore the translational relevance of coumarins, particularly in oncology, infectious diseases, and neurodegenerative conditions. Looking ahead, coumarins stand out as versatile molecular platforms with immense potential to inspire innovative therapeutic strategies through interdisciplinary collaboration. Bioconjugation ; Bioorganic chemistry ; Allosteric regulation ; Drug discovery ; Broad spectrum ; Chemical biology ; Nucleic acid ; DNA Synthesis and biological activity ; Synthesis of Organic Compounds ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Bengi Sentürk | Burkhard Butschke | Fabian Eisenreich
Source: Chemical Science (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Thiosemicarbazones as versatile photoswitches with light-controllable supramolecular activity Using photoswitchable molecules to manipulate supramolecular interactions under light illumination has driven advancements in numerous fields, allowing for the strategic alteration of molecular systems. However, integrating the moiety responsible for these interactions into the photochromic scaffold can be complex and may hamper the switching efficiency. We thus explored a simple class of organic molecules, namely thiosemicarbazones, featuring both a photoisomerizable C[double bond, length as m-dash]N double bond and a thiourea moiety capable of hydrogen bonding. The scalable two-step synthesis allowed us to prepare 23 thiosemicarbazones to systematically elucidate their optical properties. Attaching various functional groups, extended π-systems, and heterocycles enabled fine-tuning of their absorption profiles. UV light illumination converts thiosemicarbazones from the stable <i>E</i>-isomer to the metastable <i>Z</i>-isomer, exhibiting both negative and positive T-type photochromism, a wide range of thermal half-lives, PSS values up to 92%, and high fatigue resistance. Substituting the C[double bond, length as m-dash]N moiety with a pyridinyl group stabilizes the <i>Z</i>-isomer <i>via</i> intramolecular hydrogen bonding, confirmed by single-crystal X-ray analysis, and transforms thiosemicarbazones into bistable P-type photoswitches. Additionally, thiosemicarbazones dimerize or form aggregates through hydrogen bonding-a process that can be turned off or on with light. Overall, thiosemicarbazones offer tunable photochromic and supramolecular properties, rendering them a promising photoswitch for creating stimuli-responsive systems. Supramolecular chemistry ; Chemistry ; Nanotechnology ; Combinatorial chemistry ; Materials science ; Molecule ; Organic chemistry Photochromic and Fluorescence Chemistry ; Photoreceptor and optogenetics research ; Porphyrin and Phthalocyanine Chemistry
Authors: Igor V. Esarev | Ingo Ott
Source: RSC Advances (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Modulation of the mechanism of action of antibacterial silver N-heterocyclic carbene complexes by variation of the halide ligand The antimicrobial properties of silver and silver complexes have been known in medicine since ancient times. However, limitations in stability and solubility have impaired medicinal chemistry and drug development research. With the advent of N-heterocyclic carbenes (NHC) as ligands, the development of synthesis methods for organometallic silver species of the type (NHC)AgX (where X = halide) has brought significant improvements, and the class of antimicrobial silver NHC complexes has emerged. However, reports studying structure-activity relationships and the mechanism of action of this compound type are still rare. This paper explores the activity of silver NHC complexes with halide (chloride, iodide) ligands and attempts to elucidate their mechanism of antibacterial action in Gram-negative <i>E. coli</i> bacteria in comparison to non-organometallic silver nitrate. In particular, the complexes with an iodide ligand were confirmed to cause stronger antibacterial effects in <i>E. coli</i> than silver nitrate. Moreover, iodide complexes exhibit an enhanced cellular uptake, show signs of DNA condensation, strongly inhibit TrxR in <i>E. coli</i> and cause a strong depolarization of the membrane potential and permeability of the inner cell membrane. In contrast, chloride silver NHC complexes and silver nitrate caused permeability of the outer membranes and also showed a different activity pattern in most of the studied mechanisms. In conclusion, by variation of the halide ligand of silver NHC complexes the mechanism of action and strength of antibacterial activity can be fine-tuned. Carbene ; Halide ; Chemistry ; Ligand (biochemistry) ; Antibacterial activity ; Combinatorial chemistry ; Silver halide ; Stereochemistry ; Polymer chemistry ; Medicinal chemistry ; Organic chemistry ; Receptor ; Bacteria ; Biochemistry ; Catalysis Antimicrobial agents and applications ; Phenothiazines and Benzothiazines Synthesis and Activities ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Fuli Wang | Tianwei Lan | Xiaonan Hu | Aling Chen | Xin Chen | Xinrui Xu | Mengxue Wang | Ming Xie | Yongjie Shen | Penglu Wang | Dengsong Zhang
Source: Environmental Science & Technology (article, 2025-08-04)
Field: Materials Science — Materials Chemistry

Cl-Resistant Synergistic Removal of NO<sub><i>x</i></sub> and Chlorobenzene over SmMn<sub>2</sub>O<sub>5</sub>-Zeolite Composite Catalysts Synergistic catalytic removal (SyCR) of NO<sub><i>x</i></sub> and chlorinated volatile organic compound (CVOCs) emission from nonelectric industries is effective to suppress PM<sub>2.5</sub> and ozone complex air pollution. Catalysts with balanced competence to reduce NO<sub><i>x</i></sub> and oxidize CVOCs, as well as the resistance to chlorine poisoning, are critical to SyCR. Here, neighboring effects over SmMn<sub>2</sub>O<sub>5</sub> mullite (SMO) modified by HZSM-5 composite catalysts (SMO-Z) were demonstrated in the Cl-resistant SyCR of NO<sub><i>x</i></sub> and chlorobenzene (CB, a representative CVOCs). Characterizations demonstrated that HZSM-5 modification did not alter the crystal structure of SMO and retained Mn-O-Mn-Mn active sites for the SyCR of NO<sub><i>x</i></sub> and CB. HZSM-5 regulated the redox ability of SMO-Z to reduce the formation of inert nitrate species and to promote the N<sub>2</sub> selectivity. Acidic HZSM-5 acted as dechlorination sites to promote the breakage of the C-Cl bond via the nucleophilic substitution reaction and accelerated the formation of HCl to avoid Cl poisoning on catalysts. The fine-tuned compensation of surface acidity by HZSM-5 suppressed the competitive adsorption of NH<sub>3</sub> and CB on SMO-Z, which promoted NO<sub><i>x</i></sub> reduction at high temperatures, whereupon neighboring effects between HZSM-5 acidic dechlorination sites and SMO active redox sites on SMO-Z capitally promoted the SyCR efficiency and antichlorination poisoning performance. Chlorobenzene ; Zeolite ; Catalysis ; Composite number ; Chemistry ; Chemical engineering ; Materials science ; Waste management ; Composite material ; Engineering ; Organic chemistry Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Industrial Gas Emission Control
Authors: Priyanka Chandrashekar | Arun Karmakar | Ravari Kandy Aparna | Lakhwinder Singh | Pradip Kumar Mondal | Subrata Kundu | Kalishankar Bhattacharyya | Sukhendu Mandal
Source: Chemical Science (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Linker driven site-specific catalysis in atomically precise silver cluster assemblies Metal nanoclusters (NCs) exhibit potential as catalysts for electrochemical studies, providing atomic-level insights into mechanisms. However, it remains elusive to construct an integrated catalyst with a molecular-level understanding of its mechanism, especially in silver cluster assemblies. In this study, we have shown that atomically precise Ag<sub>12</sub> cluster assemblies Ag<sub>12</sub>-py, Ag<sub>12</sub>-pyz, Ag<sub>12</sub>-bpy, Ag<sub>12</sub>-bpa, Ag<sub>12</sub>-azopy, (where Ag<sub>12</sub> = secondary building unit, Py = pyridine, pyz = pyrazine, bpy = 4,4'-bipyridine, bpa = 1,2-bis(4-pyridyl)ethane, and azopy = 4,4'-azopyridine) serve as paradigms for demonstrating the hydrogen evolution reaction (HER), where the catalytic activity is fine-tuned using two functional units: the cluster core and the linkers. The atomic resolution of such catalysts allows tracing the reaction process <i>via</i> experiments coupled with theory and structural analysis. Site-specific catalysis for Ag<sub>12</sub>-pyz induced by metal cluster assembly and linker synergy can be accurately elucidated to dominate in the series. Taking advantage of the pyrazine linker due to its lower basicity and the isotropic nature of inter-cluster interactions in Ag<sub>12</sub>-pyz, it shows enhanced catalytic activity and selective hydrogen adsorption at the sulfur site, different from others in the series with nearly five times higher efficiency. This work on a series of silver cluster assemblies provides a substantial structural model to understand the catalyst's active site and activity, further driving advancements in functional cluster-based assemblies. Linker ; Cluster (spacecraft) ; Catalysis ; Nanotechnology ; Materials science ; Chemistry ; Combinatorial chemistry ; Computer science ; Organic chemistry Nanocluster Synthesis and Applications ; Gold and Silver Nanoparticles Synthesis and Applications ; Advanced Nanomaterials in Catalysis
Authors: Lijuan Liu | Fei Chen | Sen Zhu | Yan Liang | Rong‐Xu Zhao | Peiyao Chen | Bin Wang
Source: Reactive and Functional Polymers (article, 2025-03-18)
Field: Materials Science — Polymers and Plastics

Multi-functional polyvinyl chloride plastic additive based on epoxidized linseed oil-polycaprolactone: Preparation and application performance study Linseed oil ; Polyvinyl chloride ; Polycaprolactone ; Materials science ; Composite material ; Polymer science ; Organic chemistry ; Chemistry ; Polymer Polymer Science and PVC
Authors: Saptarshi Datta | Mohammad Pabel Kabir | Sunjida Reza Maliha | Fang Liu | Jinjia Xu
Source: ACS Applied Energy Materials (article, 2025-03-13)
Field: Materials Science — Materials Chemistry

Stimulus-Driven Tuning of Multipathway Emission in 9-Fluorenone Derivatives: Elucidating Charge Transfer Dynamics in Higher Excited Singlet and Triplet States The study of luminous materials having the capacity to emit light via many emission pathways has become a priority in materials research, spurred by the demand for increased performance in optoelectronic and medical applications. Traditional luminous materials are usually limited to single emission channels, restricting their performance and applicability. Multiemissive materials, on the other hand, can display fluorescence, charge transfer (CT) emission, room temperature phosphorescence (RTP), and delayed fluorescence (DF), providing a potential means to overcome these limits. In this study, we reported a class of 9-fluorenone derivatives tailored to utilize these diverse emission mechanisms. We acquired exact control over the relative contributions of each emission pathway by purposely modifying the molecular architecture─for example, adding heavy atoms to boost spin–orbit coupling and introducing electron-withdrawing groups to influence electronic states. The resulting compounds possessed high fluorescence quantum yields, extended RTP durations in the microsecond region, and efficient DF lifetimes in the millisecond domain. Furthermore, by altering molecular structure and external environmental circumstances, their emission spectra can be fine-tuned from visible to near-infrared. In addition, time-dependent density functional theory (TDDFT) calculations were performed to investigate the excited states and their roles in the different emission channels, providing deeper insight into the mechanisms underlying the observed photophysical behaviors. The adjustable character of these materials is further emphasized by their sensitivity to external stimuli such as solvent polarity and temperature, allowing for the selective enhancement of specific emissive routes. These 9-fluorenone derivatives are suited for advanced applications in organic light-emitting diodes (OLEDs), bioimaging, and molecular sensing technologies due to their stimuli-responsive features. Our findings emphasize the importance of combining molecular design and environmental factors to optimize multipathway emission, providing a versatile platform for the development of next-generation luminescent materials with broad applicability in both fundamental research and practical applications. Excited state ; Singlet state ; Photochemistry ; Singlet fission ; Fluorenone ; Stimulus (psychology) ; Charge (physics) ; Chemistry ; Physics ; Atomic physics ; Quantum mechanics ; Nuclear magnetic resonance Luminescence and Fluorescent Materials ; Organic Light-Emitting Diodes Research ; Photochemistry and Electron Transfer Studies
Authors: Odiri K. Siakpebru | Lakshmiprasad Gurrala | Anoop Uchagawkar | Oliver Norris | Jared Bartlett | Ana Rita C. Morais
Source: Industrial & Engineering Chemistry Research (article, 2025-01-28)
Field: Chemistry — Inorganic Chemistry

Application of Hierarchical H–Y Zeolites in Hydroxyalkylation–Alkylation of 2-Methylfuran with Furfural to Produce Jet Fuel Precursors Producing jet fuel-range alkanes from lignocellulosic biomass is critical for achieving carbon neutrality in the aviation industry. However, carbon–carbon (C–C) coupling reactions are required to increase the molecular weight of hydrocarbon precursors, which can be further processed to yield jet fuel-range alkanes. In this work, two different hierarchical H–Y zeolites (H–Y-mod-1 and H–Y-mod-2) were synthesized using a surfactant-templating method to catalyze the hydroxyalkylation–alkylation (HAA) reactions of 2-methylfuran (2-MF) with furfural (FF) to produce a C15 hydrocarbon precursor. Specifically, hierarchical H–Y-mod-1 zeolite achieved a ninefold increase in C15 precursor yield (71.7 ± 0.2 mol %) compared to parental H–Y zeolite (4.3 ± 0.1 mol %) at 80 °C for 5 h of residence time. This enhanced catalytic activity of the hierarchical H–Y-mod-1 zeolite was attributed to its mesoporosity and strong Brønsted acidity in comparison to parental H–Y. Catalyst recyclability studies showed that hierarchical H–Y-mod-1 can be used up to three times, with a 28.7% decrease in C15 yield only after the third recycling cycle. These findings suggest that fine-tuned acidic zeolites can be leveraged to catalyze HAA reactions to produce jet fuel precursors. Furfural ; Alkylation ; Jet fuel ; Chemistry ; Zeolite ; Organic chemistry ; Catalysis Zeolite Catalysis and Synthesis ; Catalysis for Biomass Conversion ; Catalysis and Hydrodesulfurization Studies