jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Xinxin ZHANG | Yuhan Zhou | Youyu Duan | Yuhan Li | Fan Dong
Source: Nano Research (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

Multiscale synergistic governance mechanisms and technological innovations for mixed air pollutants Atmospheric pollutants such as volatile organic compounds (VOCs), nitrogen oxides (NO<em><sub>x</sub></em>), and ozone (O<sub>3</sub>) pose serious threats to health and ecological systems. As air pollution evolves toward multi-pollutant coexistence, synergistic control strategies have become increasingly important. This review systematically summarizes and compares three representative synergistic systems: VOCs-NO<em><sub>x</sub></em>, VOCs-O<sub>3</sub>, and multi‑component VOCs. For VOCs-NO<em><sub>x</sub></em> system, the key findings highlight the dominant role of coupled redox catalytic mechanisms, strongly governed by catalyst composition, active-site regulation, and reaction conditions. Synergistic VOCs-O<sub>3</sub> removal is mainly achieved through photocatalytic and O<sub>3</sub>-assisted pathways, where interfacial charge transfer and reactive oxygen species generation are critical. In complex multi-component VOCs systems, integrated catalytic strategies are required to address competitive adsorption and reaction coupling, giving rise to both synergistic and inhibitory effects. Distinct from previous surveys, this review offers a unified mechanistic framework to compare these systems, emphasizes multi-scale catalyst design principles, and elucidates competitive-synergistic behaviors in realistic mixed-pollutant environments. Remaining challenges include catalyst stability, selectivity, and efficiency under multi-pollutant conditions. Future research should focus on rational catalyst design, system-level optimization, and scalable engineering implementation to advance effective synergistic air pollution control. Catalysis ; Pollutant ; Rational design ; Air pollution ; Corporate governance ; Adsorption ; Redox Catalytic Processes in Materials Science ; Advanced oxidation water treatment ; Industrial Gas Emission Control
Authors: Yaguang Liu | L T Hu | Binbin Liu | Zheng Qu
Source: Frontiers in Chemistry (article, 2026-03-04)
Field: Chemistry — Organic Chemistry

Membrane-targeted schiff base derivatives overcome MRSA resistance through phosphatidylglycerol binding and ROS-mediated killing Compound <b>C12</b> represents a promising anti-MRSA lead compound. It combines potent antibacterial activity with a unique multi-mechanistic action targeting the cell membrane, a favorable biosafety profile, and a low resistance risk. These merits warrant further in-depth investigation and development. Cytotoxicity ; Staphylococcus aureus ; Antibacterial activity ; Biofilm ; Hemolysis ; Bacteria ; Phosphatidylglycerol ; Antibacterial agent ; Structure–activity relationship Synthesis and Characterization of Heterocyclic Compounds ; Antimicrobial agents and applications ; Synthesis and biological activity
Authors: Maria M. Pérez-Madrigal | Luis J. del Valle | Sara Armas Felipe | Cristina del Mar García Martín | José Ignacio Hernández García | César Saldías | Matías Funes | Carlos Alemán | MG Finn | David Díaz Díaz
Source: PLoS ONE (article, 2026-03-13)
Field: Chemistry — Organic Chemistry

Biological evaluation of amidine derivatives: In vitro cytotoxicity and cellular antioxidant capacity Amidines and related compounds are well known intermediates and protecting groups in organic synthesis. New methodological approaches and obvious structural and functional relevance to guanidines and imidazoles have also prompted interest in the biological activity of these compounds. Here we report a preliminary cytotoxicty evaluation of a set a formamidines and formamidine ureas obtained by convenient and modular synthetic routes. Standard epithelial (Vero, MDCK-SIAT) and fibroblast cell lines (COS-1, COS-7) were employed. All compounds were found to be relatively non-toxic, with LC50 values all in excess of 0.3 mM, but found to vary over the range of compound structures. Cell morphological changes were in good agreement with cell viability. Most of the compounds either suppressed the cellular antioxidant capacity or promoted reactive oxygen species (ROS) generation. The nontoxic nature of these molecules at low to moderate concentrations suggests that the amidine and formamidine urea functional groups are suitable for continued investigation in drug development. Amidine ; Cytotoxicity ; In vitro ; Antioxidant ; Cell culture ; Urea ; Biological activity ; Cell growth Antimicrobial agents and applications ; Synthesis and biological activity ; Chemical Reaction Mechanisms
Authors: Jake D. Selingo | Jacob King | Barbara Pio | Andrew J. Neel | Yu-hong Lam | R C Paton | Matthew L. Maddess | Andrew McNally
Source: Journal of the American Chemical Society (article, 2026-02-17)
Field: Chemistry — Organic Chemistry

Potassium Bisulfite’s Role in Developing a Robust Platform for Enantioenriched <i>N</i> -Alkylpyridinium Salts as Piperidine Precursors Piperidines are prominent scaffolds in medicinal chemistry. However, methods that incorporate chiral <i>N</i>-alkyl substituents on piperidine remain limited. Here, we report a platform for the synthesis of enantioenriched <i>N</i>-(α-chiral)alkylpyridinium salts from commercially available pyridines and enantiopure primary amines; the resulting pyridinium salts serve as versatile precursors to stereoenriched <i>N</i>-(α-chiral)alkylpiperidines via established reduction protocols. We discovered potassium metabisulfite as a reaction additive that significantly enhanced the robustness of the pyridinium formation reaction. Mechanistic and computational studies reveal that potassium metabisulfite deconjugates Zincke imines, enabling a lower-energy polar cyclization pathway to pyridinium formation compared to a pericyclic one. We performed high-throughput experimentation that demonstrated a broad scope for both coupling partners, providing a robust, general platform for generating libraries of piperidine precursors relevant to medicinal chemistry. Piperidine ; Pyridinium ; Enantiopure drug ; Potassium ; Thiophenol ; Intramolecular force ; Aminolysis Advanced Synthetic Organic Chemistry ; Coordination Chemistry and Organometallics ; Catalytic C–H Functionalization Methods
Authors: Lin Wei | Jie Yang | Yanan Deng | Xiulin Fan | Chen Zhang | Zhongju Ye | Lehui Xiao
Source: Small (article, 2026-02-18)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Single‐Particle Kinetics Unravel Aperture‐Size Dominance in Hot‐Carrier Transfer and Product Desorption for Photocatalytic Reactions in Plasmonic Nanocavities Photocatalysis with plasmonic nanoparticles has emerged as a promising strategy for solar energy conversion, yet the fundamental relationship between nanocavity geometry and catalytic efficiency remains elusive. In this work, we systematically investigate aperture-size-controlled hot-carrier transfer and mass transport coupling in gold nanocups (AuNCs) with precisely tuned cavity diameters (35-67 nm). Single-particle catalytic imaging reveals that AuNCs with a medium aperture size (≈58 nm) exhibit optimal photocatalytic activity, achieving a maximum turnover rate of 0.59 ± 0.007 s<sup>-1</sup>, 2.8-8.4-fold higher than extreme-aperture variants. Theoretic simulations correlate this enhancement with intensified electric field localization (|E<sub>max</sub>|/|E<sub>0</sub>| = 5.1) and hot-carrier generation at the cup rim, while kinetic analysis identifies dominant substrate-assisted desorption (k<sub>2</sub> = 6.12 ± 0.14 s<sup>-1</sup>) and strong spatiotemporal memory effect. The work deciphers the synergy between electromagnetic confinement and molecular transport at the single-particle level, demonstrating that cavity geometry governs reactant adsorption, product desorption pathways, and active-site stability. These findings establish a geometric design principle for plasmonic photocatalysts, advancing the rational engineering of high-efficiency solar-to-chemical conversion systems for sustainable energy applications. Plasmon ; Photocatalysis ; Catalysis ; Plasmonic nanoparticles ; Desorption ; Kinetics ; Nanoparticle ; Kinetic energy ; Electric field Gold and Silver Nanoparticles Synthesis and Applications ; Advanced Photocatalysis Techniques ; Solar-Powered Water Purification Methods
Authors: Hridesh Singh Chauhan | Manish Kumar Thimmaraju | Dr. Jitendra Kumar Malik | Dr. Vivek Gupta | Gyan Singh | Utkarsh Sharma
Source: International Journal of Pharmacy and Pharmaceutical Research (article, 2026-01-01)
Field: Chemistry — Organic Chemistry

Hydroxy- and Mercapto- Functionalized Thiadiazoles as Schiff Base Derivatives: Spectral Characterization and Antibacterial Potential Schiff base ; Thiadiazoles ; Characterization (materials science) ; Antibacterial activity ; Fourier transform infrared spectroscopy ; Infrared spectroscopy Synthesis and biological activity ; Inorganic and Organometallic Chemistry ; Synthesis of Tetrazole Derivatives
Authors: Kyung Hee Kim | Tai Kyoung Kim | Ju‐Mi Hong | Jin Kim | Min Ju Kim | Jin-Hyoung Kim | Joung Han Yim | Il‐Chan Kim | Se Jong Han
Source: Molecules (article, 2026-03-23)
Field: Chemistry — Organic Chemistry

Synthesis and Biological Evaluation of Curvularin-Type Derivatives with Potential Anti-Inflammatory, Anticancer, and Antimicrobial Activities Curvularins, a class of macrocyclic lactones, have cytotoxic, antimicrobial, and anti-inflammatory properties. Curvularin, a 12-membered macrolactone, was used as a scaffold to design and synthesize structurally modified analogues to investigate structure-activity relationships and improve biological efficacy. Three series of curvularin-based analogues, Cur-5H-OMe, Cur-4P-OMe, and Cur-OMe, were synthesized with the same core structure but different substituent sizes and positions. Nine representative derivatives were evaluated for anti-inflammatory, anticancer, antibacterial, and antifungal activities. In LPS-stimulated RAW 264.7 macrophages, most compounds inhibited nitric oxide (NO) production in a concentration-dependent manner but exhibited cytotoxicity at high concentrations. Cytotoxicity assays against HaCaT cells and human cancer cell lines (HCT116, HeLa, and A375) revealed limited selectivity toward cancer cells. Antimicrobial evaluation indicated selective activity against the Gram-positive bacteria, <i>Staphylococcus aureus</i>. Compound <b>23</b> exhibited superior antibacterial potency compared with kanamycin and notable antifungal activity against <i>Candida albicans</i>. This study provides a versatile synthetic platform and identifies key structural features of curvularin derivatives, demonstrating their potential as anti-inflammatory and antimicrobial lead compounds. Antimicrobial ; HaCaT ; Cytotoxicity ; Structure–activity relationship ; Biological activity ; Chemical synthesis ; Substituent ; Antifungal ; Coumarin Synthetic Organic Chemistry Methods ; Microbial Natural Products and Biosynthesis ; Sirtuins and Resveratrol in Medicine
Authors: Prasanth Kumar M
Source: International Journal of Health Care and Biological Sciences (article, 2026-02-28)
Field: Chemistry — Organic Chemistry

A REVIEW ON SYNTHETIC PATHWAYS AND PHARMACOLOGICAL PROPERTIES OF CINNOLINE DERIVATIVES Cinnoline is an emerging benzo-fused diazine scaffold with great versatility in heterocyclic and medicinal chemistry owing to its aromatic ring deficiency of electrons, hydrogen-bonding capability, and bio-isosteric relationship with quinoline and pyridine. In the last decade, significant progress has been made in the synthesis, functionalization, and pharmacological study of cinnoline derivatives. The goal of this review is to highlight some of the classical and modern synthetic strategies, including diazotization-cyclization, Fischer-Hepp rearrangement, metal-catalyzes annulation, cycle condensation of hydrazines, and multicomponent and green methodologies, such as microwave, ultrasound, ionic liquids, and photocatalysis. These approaches increase the structural diversity with significant improvements in atom economy and sustainability. Parallel biological investigations have highlighted to wide pharmacological potential of cinnoline derivatives. In addition to antimicrobial and antitubercular properties, various anticancer, anti-inflammatory, analgesic, and neuroactive activities have been reported. The main contribution to potency and selectivity came from substitution patterns at the 3- and 4-positions, with beneficial roles being played by N-oxide formation and hydrophobic, or sulfonamide functions. Moreover, an emerging hybrid architecture involving cinnoline and other privileged heterocycles has opened new avenues for multitarget drug discovery. Moving forward, cinnoline chemistry is also developing in the fields of green chemistry, advanced imaging probes, and nanoscale-mediated delivery systems. Based on its synthetic applicability and broad biological relevance, cinnoline can be considered a crucial platform for the development of novel biological therapeutics. Cinnoline ; Drug discovery ; Antimicrobial ; Sulfonamide ; Favipiravir ; Quinoxaline ; Green chemistry Quinazolinone synthesis and applications ; Synthesis and Reactivity of Heterocycles ; Phenothiazines and Benzothiazines Synthesis and Activities
Authors: Huda Alqahtani | Amal El Tohamy | Ahmed Aboelmagd | Salah A.M. Rashwan | Abdel Aziz Fouda | Medhat M. Kamel
Source: Corrosion and Materials Degradation (article, 2026-03-03)
Field: Materials Science — Materials Chemistry

The Corrosion Inhibition Effect of Salpn Schiff Base on Low-Carbon Steel in a Hydrochloric Acid Environment: An Integrated Study Combining Laboratory Experiments and Computational Modeling The N,N′-Bis(salicylidene)-1,3-propanediamine Schiff base (Salpn) was synthesized, characterized, and assessed as a corrosion inhibitor for low-carbon steel (LCS) in a 0.5 mol L−1 HCl solution. The study included chemical, electrochemical, and quantum mechanical methods to provide a comprehensive assessment. Experimental results revealed that the inhibition efficiency (IE) of Salpn increased with concentration, reaching a maximum of 69.1% at 300 ppm and 298 K, while a slight decrease to 64.3% was observed as the temperature increased. Tafel plot identified Salpn as a mixed-type inhibitor, while electrochemical impedance spectroscopy (EIS) revealed that the double layer capacitance decreased while the charge-transfer resistance increased as the concentration of Salpn increased. The thermodynamic study revealed that the adsorption of Salpn on the LCS surface follows the Langmuir isotherm model. The calculated standard free energy of adsorption (ΔG°ads) values ranged from −27.53 to −30.17 kJ mol−1, confirming that the inhibition process occurs via a mixed mechanism involving both physisorption and chemisorption. The presence of a protective film on the LCS surface was suggested by SEM observations, while EDX analysis showed an increase in C, O, and N signals, providing further indication of the inhibitor’s integration into the surface layer. Density functional tight-binding (DFTB+) calculations supported the high inhibitory performance by showing a low hardness value (0.091 eV). The compound’s high global softness (σ = 10.989 eV−1) suggested that it is an effective corrosion inhibitor. The Monte Carlo (MC) simulations demonstrated a strong interaction with a highly negative adsorption energy of −654.145 kJ mol−1. These findings collectively validate Salpn as an effective and strongly adsorbing corrosion inhibitor. Tafel equation ; Physisorption ; Adsorption ; Corrosion ; Dielectric spectroscopy ; Double-layer capacitance ; Langmuir adsorption model ; Hydrochloric acid ; Corrosion inhibitor Corrosion Behavior and Inhibition ; Concrete Corrosion and Durability ; Hydrogen embrittlement and corrosion behaviors in metals
Authors: Pranav Kumar Ambast | Saumya Kapoor | Rudradip Das | Deep Rohan Chatterjee | Amit Shard
Source: RSC Medicinal Chemistry (article, 2026-01-01)
Field: Chemistry — Organic Chemistry

2,5-Diazabicyclo[2.2.1]heptane in medicinal chemistry: a treasure trove of therapeutic opportunities 2,5-Diazabicyclo[2.2.1]heptane (2,5-DBH) has emerged as a valuable scaffold in medicinal chemistry owing to its conformational rigidity and favorable three-dimensional architecture. In recent years, 2,5-DBH has been increasingly incorporated into biologically active molecules, functioning as a core unit or structural modulator to improve target engagement and pharmacological profiles. Despite growing interest and scattered reports describing its synthesis and biological evaluation, a unified and systematic assessment of this framework has been lacking. This review critically summarizes recent advances in the synthesis of 2,5-DBH and its derivatives, with particular emphasis on efficient construction strategies, functionalization patterns, and derivatization approaches developed over the past decade. In parallel, the biological applications of 2,5-DBH-based compounds are comprehensively discussed across major therapeutic areas, including oncology, neurological disorders, and antimicrobial research. By integrating synthetic progress with biological insights, this review delineates current trends, identifies key structure-activity relationships, and highlights existing challenges and opportunities. Collectively, this work aims to guide future scaffold design and stimulate further exploration of 2,5-DBH as a versatile platform in drug discovery. Treasure ; Drug discovery ; Scaffold ; Broad spectrum ; Key (lock) Synthesis and Properties of Aromatic Compounds ; Cyclopropane Reaction Mechanisms ; Metal-Catalyzed Oxygenation Mechanisms
Authors: A. Orfanoudaki | Maria Lykaki | Angelos K. Bonis | Shailza Saini | George Dury | Greg A. Mutch | Evangelos I. Papaioannou | Kalliopi Kousi | Michalis Konsolakis
Source: Catalysis Science & Technology (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

Facet-dependent metal–support interactions in cobalt–ceria binary oxides: linking ceria morphology (rods <i>vs.</i> cubes) to redox behaviour and CO oxidation Ceria shape effects on the redox and catalytic properties of Co/CeO 2 oxides. Catalysis ; Redox ; Binary number ; Morphology (biology) ; Heterogeneous catalysis ; Reaction conditions Catalytic Processes in Materials Science ; Electrocatalysts for Energy Conversion ; Catalysis and Oxidation Reactions
Authors: Shisanupong Anukanon | Kanyanat Kaewiad | Sakunta Manakla | Jureemart Deeammart | Komgrit Saeng-ngoen | Yawanart Ngamnon | Ngamnetr Rapan | Yaiprae Chatree
Source: Trends in Sciences (article, 2026-02-25)
Field: Chemistry — Organic Chemistry

Cyclooxygenase Modulatory Activity of γ-Oryzanol from Pathumthani 1 Rice Bran: Integration of HPLC Composition, Cell Assays, and Molecular Docking Gamma (g)-Oryzanol, a mixture of ferulic acid esters of plant sterols and triterpene alcohols, exhibits notable antioxidant and anti-inflammatory properties. This study investigated the composition and cyclooxygenase (COX) modulatory activity of γ-oryzanol extract obtained from Oryza sativa L. var. indica cv. Pathumthani 1 (PTT1) rice bran. Quantitative HPLC analysis indicated a total γ-oryzanol content of 71.93 ± 8.74 mg/100 g extract, with cycloartenyl ferulate, 24-methylenecycloartanyl ferulate, campesteryl ferulate, and sitosteryl ferulates as the primary constituents. COX activity assays in LPS-stimulated RAW 264.7 macrophages demonstrated that the extract selectively inhibited COX-2 activity in a dose-dependent manner, whereas COX-1 inhibition was not statistically significant, indicating enzyme selectivity. Complementary molecular docking analysis further supported these findings, showing that all steryl ferulates exhibited stable binding conformations within the COX-2 catalytic cleft with low RMSD values. Among them, campesteryl ferulate displayed the most favorable binding energy toward both COX isoforms. Collectively, these results emphasize the possible use of γ-oryzanol from PTT1 rice bran as a natural COX-2 selective modulator with therapeutic relevance in inflammatory regulation. HIGHLIGHTS Pathumthani 1 (PTT1) rice bran showed high concentration of total γ-oryzanol. γ-Oryzanol from PTT1 rice bran selectively inhibited COX-2 activity. Molecular docking demonstrated campesteryl ferulate having stable COX-2 binding with strong affinity. GRAPHICAL ABSTRACT Ferulic acid ; Bran ; Triterpene ; Oryza sativa ; Enzyme ; Cyclooxygenase ; Coumaric acid ; Docking (animal) Edible Oils Quality and Analysis ; Cholesterol and Lipid Metabolism ; Natural product bioactivities and synthesis
Authors: Yongfang Wang | Can Wu | Xiaotong Sun | Tong Ye | Chao Liu | Anqi Liu | Xuan Wu | Xin Pang
Source: Journal of Nanobiotechnology (article, 2026-03-02)
Field: Materials Science — Materials Chemistry

Beyond antibiotics: engineered metal nanozymes for resistance-evading antibacterial therapy Bacterial infections rank as the second leading cause of death globally, driven primarily by the alarming rise of multidrug-resistant (MDR) pathogens. These pathogens severely undermine the efficacy of conventional antibiotics and pose a grave threat to modern medical practice. To counter this urgent crisis, engineered metal nanozymes have emerged as a promising alternative therapeutic strategy. Leveraging their intrinsic enzyme-mimetic catalytic activity to generate bactericidal reactive oxygen species (ROS), metal nanozymes achieve potent broad-spectrum antibacterial action while minimizing the risk of resistance development. Beyond core ROS generation, these nanozymes employ sophisticated complementary mechanisms, including bioactive ion release and stimuli-responsive dual functionality. This multifaceted approach enables simultaneous pathogen eradication and protection of host tissue. Such unique therapeutic attributes, combined with high stability, persistent catalytic activity, favorable biocompatibility, precise tunability, and the potential for synergistic catalytic cascades, establish metal nanozymes as compelling candidates for next-generation antibacterial therapies. This review comprehensively summarizes the fundamental catalytic mechanisms underlying their antibacterial action and details advanced rational design strategies to optimize nanozyme performance. Furthermore, diverse metal-based nanozyme platforms for combating bacterial infections are classified and analyzed, highlighting recent advances in synergistic combination therapies that amplify therapeutic outcomes. Finally, we critically address persistent translational challenges and propose feasible strategies to advance these innovative platforms toward safe and effective clinical deployment against resistant infections. Rational design ; Antibiotics ; Clinical Practice ; Antibiotic resistance ; Design elements and principles Advanced Nanomaterials in Catalysis ; Nanoplatforms for cancer theranostics ; Nanocluster Synthesis and Applications