jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Asma Bukhari | Humaira Nadeem | Iqra Zulfiqar | Maira Anwar | Syed Muzzammil Masaud | Babar Murtaza
Source: Scientific Reports (article, 2025-08-01)
Field: Chemistry — Organic Chemistry

Synthesis and evaluation of novel thiohydantoin derivatives for antidiabetic activity using in silico in vitro and in vivo methods Diabetes mellitus remains a global health challenge, necessitating the development of novel therapeutic agents. In this study, a series of thiohydantoin derivatives (FP1-FP7) were synthesized and evaluated for their in silico, in vitro, and in vivo antidiabetic potential. Molecular docking studies revealed strong binding affinities of derivatives towards α-glucosidase (PDB: 3wy1) and α-amylase (PDB: 3dhp), with FP4 exhibiting the most favorable interactions (- 7.8 kcal/mol with α-amylase and - 7.0 kcal/mol with α-glucosidase), involving hydrogen bonding and π-π stacking. During in vitro enzyme inhibition assay, FP4 demonstrated potent inhibitory activity against α-glucosidase and α-amylase, with IC₅₀ values of 129.40 and 128.90 µg/mL, respectively. The DPPH scavenging assay also indicated that FP4 had relatively strong antioxidant activity, with an IC₅₀ value of 39.7 µg/mL. In vivo antidiabetic efficacy was evaluated in STZ-induced diabetic rats over a period of 6-week. FP4 treated diabetic rats exhibited significantly reduced fasting blood glucose by 28.9% than in diabetic controls. In addition, HbA1C levels and diabetes-associated weight loss were significantly curtailed in these animals than untreated diabetic group. Further FP4 treated animals exhibited significantly decreased LDL and triglyceride levels and elevated HDL levels, suggesting a broader metabolic benefit. Taken together, our results suggest that thiohydantoin derivatives, particularly FP4, exhibited interesting antidiabetic and antihyperlipidemic activities warranting further pharmacokinetic and mechanistic investigations also potential for clinical translation and long term safety assessment. In vivo ; In silico ; Protein Data Bank (RCSB PDB) ; Diabetes mellitus ; In vitro ; Pharmacology ; Chemistry ; Triglyceride ; Glucokinase ; Antioxidant ; Docking (animal) ; Pharmacokinetics ; Enzyme ; Amylase ; Medicine ; Biochemistry ; Endocrinology ; Biology ; Cholesterol Synthesis and biological activity ; Synthesis of heterocyclic compounds ; Multicomponent Synthesis of Heterocycles
Authors: Alexandra Ilie | Luminița Predoană | Crina Anastasescu | Silviu Preda | Ioana Silvia Hosu | Ruxandra M. Costescu | Daniela C. Culiţă | Veronica Brătan | Ioan Balint | M. Zaharescu
Source: Applied Sciences (article, 2025-07-08)
Field: Materials Science — Materials Chemistry

Layered Perovskite La2Ti2O7 Obtained by Sol–Gel Method with Photocatalytic Activity This paper presents the synthesis of La2Ti2O7 nanoparticles by the sol–gel method starting from lanthanum nitrate and titanium alkoxide (noted as LTA). Subsequently, the lanthanum titanium oxide nanoparticles are modified with noble metals (platinum) using the chemical impregnation method, followed by a reduction process with NaBH4. The comparative analysis of the structure and surface characteristics of the nanopowders subjected to thermal treatment at 900 °C is conducted using Fourier transform infrared spectroscopy (FT-IR), Raman spectroscopy, X-ray photoelectron spectroscopy (XPS), scanning electron microscopy (SEM) with energy-dispersive X-ray spectroscopy (EDX), transmission electron microscopy (TEM), X-ray diffraction (XRD), X-ray fluorescence (XRF), ultraviolet-visible (UV–Vis) spectroscopy, as well as specific surface area and porosity measurements. The photocatalytic activity is evaluated in the oxidative photodegradation of ethanol (CH3CH2OH) under simulated solar irradiation. The modified sample shows higher specific surfaces areas and improved photocatalytic properties, proving the better conversion of CH3CH2OH than the pure sample. The highest conversion of ethanol (29.75%) is obtained in the case of LTA-Pt after 3 h of simulated solar light irradiation. Materials science ; Photocatalysis ; Perovskite (structure) ; Chemical engineering ; Chemistry ; Organic chemistry ; Catalysis ; Engineering Layered Double Hydroxides Synthesis and Applications ; Perovskite Materials and Applications ; Polyoxometalates: Synthesis and Applications
Authors: M. Šimek | Paramita D. Dey | Vilém Blahout | Krishanu Mondal | Jeanne Ernenwein | Martin Dračínský | Daniel Bím | Paulo H. S. Paioti
Source: Nature Communications (article, 2025-05-25)
Field: Chemistry — Organic Chemistry

Nucleophilic aromatic substitutions enable diversity-oriented synthesis of heterocyclic atropisomers via non-atropisomeric intermediates Atropisomers are sterically hindered molecules whose formation typically proceeds via atropisomeric intermediates and encumbered transition states. It is therefore largely accepted that the activation energy is higher for synthesis of atropisomers than for synthesis of similar, less sterically congested non-atropisomeric compounds. Here we show that atropisomer formation by nucleophilic aromatic substitution (S<sub>N</sub>Ar) reactions can progress via non-atropisomeric intermediates and transition states. We put forth fast, mild, practical, regio- and chemoselective S<sub>N</sub>Ar reactions that generate a diverse array of difficult-to-access heterobiaryl C─N atropisomers starting with readily available N─H heterocycles and aryl fluorides, as well as two catalytic methods employing N─SiR<sub>3</sub> and N─H heterocycles for synthesis of title atropisomers in seconds. Products of S<sub>N</sub>Ar are readily diversifiable, streamlining access to countless drug-like C─N atropisomers, including macrocycles, peptides, and analogs of achiral heterobiaryl pharmaceuticals. Supported by experimental and computational data, we discuss how steric repulsion is minimized in stereogenic axis-forming S<sub>N</sub>Ar processes. Atropisomer ; Nucleophile ; Chemistry ; Combinatorial chemistry ; Stereochemistry ; Organic chemistry ; Catalysis Axial and Atropisomeric Chirality Synthesis ; Molecular spectroscopy and chirality ; Synthesis of heterocyclic compounds
Authors: Nandita Suresh | Nebu George Thomas | Matti Mauramo | Tuomas Waltimo | Timo Sorsa | Sukumaran Anil
Source: Discover Nano (review, 2025-01-16)
Field: Materials Science — Materials Chemistry

Phytonanoparticles as novel drug carriers for enhanced osteogenesis and osseointegration Phytonanoparticles have emerged as a promising class of biomaterials for enhancing bone regeneration and osseointegration, offering unique advantages in biocompatibility, multifunctionality, and sustainability. This comprehensive review explores the synthesis, characterization, and applications of phytonanoparticles in bone tissue engineering. The green synthesis approach, utilizing plant extracts as reducing and stabilizing agents, yields nanoparticles with intrinsic bioactive properties that can synergistically promote osteogenesis. We examine the mechanisms by which phytonanoparticles, particularly those derived from gold, silver, and zinc oxide, influence key molecular pathways in osteogenesis, including RUNX2 and Osterix signaling. The review discusses advanced strategies in phyto-nanoparticle design, such as surface functionalization and stimuli-responsive release mechanisms, which enhance their efficacy in bone regeneration applications. Preclinical studies demonstrating improved osteoblast proliferation, differentiation, and mineralization are critically analyzed, along with emerging clinical data. Despite promising results, scalability, standardization, and regulatory approval challenges persist. The review also addresses the economic and environmental implications of phyto-nanoparticle production. Looking ahead, we identify key research directions, including developing personalized therapies, combination approaches with stem cells or gene delivery, and long-term safety assessments. By harnessing the power of plant-derived nanomaterials, phytonanoparticles represent an innovative approach to addressing the complex challenges of bone regeneration, with potential applications spanning dental, orthopedic, and maxillofacial surgery. Osseointegration ; Drug ; Medicine ; Pharmacology ; Surgery ; Implant Nanoparticles: synthesis and applications ; Nanoparticle-Based Drug Delivery ; Bone Tissue Engineering Materials
Authors: Peter Meyer | Dhananjay Dileep | Risha L. Bond | Fasil A. Tadesse | Michael Forrester | Eric W. Cochran
Source: RSC Applied Polymers (article, 2025-01-01)
Field: Materials Science — Biomaterials

Bespoke polyamides <i>via</i> post-polymerization modification using accessible bioadvantaged monounsaturated long chain fatty acid units A platform polyamide, utilizing a bio-based long-chain diacid, demonstrates tunable properties using common alkene chemistries post-polymerization, allowing for a superior plastic designed to tackle challenges with unprecedented flexibility. Bespoke ; Polyamide ; Polymerization ; Chemistry ; Polymer chemistry ; Polymer science ; Organic chemistry ; Business ; Polymer biodegradable polymer synthesis and properties ; Silicone and Siloxane Chemistry ; Synthesis and properties of polymers
Authors: Niaz Liaba | Sojeong Bang | Jeonghyo Lee
Source: Organic Chemistry Frontiers (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Recent progress in selective functionalization of diols <i>via</i> organocatalysis This work provides a comprehensive overview of recent advances in the selective transformation of diols, focusing on diverse organocatalytic strategies and the mechanistic principles underlying selectivity control. Chemistry ; Organocatalysis ; Surface modification ; Combinatorial chemistry ; Organic chemistry ; Enantioselective synthesis ; Catalysis Asymmetric Synthesis and Catalysis ; Asymmetric Hydrogenation and Catalysis ; Catalytic Cross-Coupling Reactions
Authors: Peng Cheng | Tiantian Chen | Tiantian Liu | Yuhan Wei | Miaomiao Tian | Xue‐Li Cao | Shi‐Peng Sun | Yatao Zhang | Bart Van der Bruggen | Junyong Zhu
Source: Chemical Science (review, 2025-01-01)
Field: Materials Science — Materials Chemistry

Covalent/metal–organic framework membranes with tailored pore functionality for accurate ion separation Ion-selective membranes present a promising solution for efficient ion extraction, a critical need addressing both water resource cycling and critical metal supplies. Conventional polymer membranes often exhibit an intrinsic permeability-selectivity trade-off, stemming from their disordered and random pore architecture. This structural limitation further complicates the understanding of how diverse ion species are transported within their non-uniform sub-nanochannels. Covalent organic frameworks (COFs) and metal-organic frameworks (MOFs) stand out as a promising solution for ion separation due to their ordered pore architecture, designable topological configuration, and tunable pore microenvironment. Herein, recent advancements in ion-selective membranes fabricated using these advanced COF and MOF materials are critically reviewed. We begin by unravelling the currently dominant ion-differentiation mechanisms within their sub-nanochannels, including size exclusion, electrostatic interactions, and chemically specific binding. Particular emphasis is placed on the pore engineering design principles of these crystalline framework materials, highlighting the role of specific ion-binding moieties, pore dimensions and charge, and asymmetric structures in selective ion transport. Advanced fabrication methods and ion-related applications of crystalline framework-based membranes are subsequently described. We conclude by presenting fundamental prospects and challenges for the on-demand design of next-generation ion-selective framework membranes. Membrane ; Ion ; Metal-organic framework ; Polymer ; Fabrication ; Covalent bond Covalent Organic Framework Applications ; Membrane Separation Technologies ; Chemical Synthesis and Characterization
Authors: Matheus Valentin Maia | Eryvaldo Sócrates Tabosa do Egito | Anne Sapin‐Minet | Daniel Bragança Viana | Ashok Kakkar | Daniel Crístian Ferreira Soares
Source: Molecules (review, 2025-01-15)
Field: Materials Science — Biomaterials

Fibroin-Hybrid Systems: Current Advances in Biomedical Applications Fibroin, a protein extracted from silk, offers advantageous properties such as non-immunogenicity, biocompatibility, and ease of surface modification, which have been widely utilized for a variety of biomedical applications. However, in vivo studies have revealed critical challenges, including rapid enzymatic degradation and limited stability. To widen the scope of this natural biomacromolecule, the grafting of polymers onto the protein surface has been advanced as a platform to enhance protein stability and develop smart conjugates. This review article brings into focus applications of fibroin-hybrid systems prepared using chemical modification of the protein with polymers and inorganic compounds. A selection of recent preclinical evaluations of these hybrids is included to highlight the significance of this approach. Fibroin ; Biocompatibility ; Nanotechnology ; Immunogenicity ; Surface modification ; Polymer ; Materials science ; Scope (computer science) ; Biochemical engineering ; Computer science ; Chemistry ; SILK ; Engineering ; Biology Silk-based biomaterials and applications ; Polymer Surface Interaction Studies ; Electrospun Nanofibers in Biomedical Applications
Authors: Wei Ding | Xinyue Wang | Javier Remón | Zhicheng Jiang | Xiaoyan Pang | Zhiwen Ding | Yibo Wu
Source: Collagen and Leather (article, 2025-05-29)
Field: Materials Science — Biomaterials

Engineering an epoxy tanning agent via facile functionalization of sucrose with silane coupling agent for sustainable leather production Surface modification ; Epoxy ; Silane ; Materials science ; Sustainable production ; Coupling (piping) ; Production (economics) ; Chemical engineering ; Composite material ; Engineering Collagen: Extraction and Characterization ; biodegradable polymer synthesis and properties ; Dyeing and Modifying Textile Fibers
Authors: Guerfi Samiaa | Donia Bensalah | Berredjem Yamina | M. Zouaghi | Youssef Arfaoui | Lamjed Mansour | Mathieu Sauthier | Naceur Hamdi
Source: Inorganica Chimica Acta (article, 2025-04-10)
Field: Chemistry — Organic Chemistry

Biological impact of Pd(II) complexes: Synthesis, crystal structure, Hirshfeld surface analysis, NCI-RDG, molecular docking, molecular dynamic simulations Chemistry ; Docking (animal) ; Molecular dynamics ; Crystal structure ; Crystallography ; Computational chemistry ; Stereochemistry N-Heterocyclic Carbenes in Organic and Inorganic Chemistry ; Organometallic Complex Synthesis and Catalysis ; Coordination Chemistry and Organometallics
Authors: Nina Podjed | Zarja Uranjek | Romana Cerc Korošec | Martina Hrast | Majda Golob | Barbara Modec
Source: New Journal of Chemistry (article, 2025-01-01)
Field: Chemistry — Inorganic Chemistry

On zinc(<scp>ii</scp>) coordination chemistry with furosemide: a journey from a mononuclear complex to a coordination polymer Furosemide, a well-known pharmaceutical, coordinated to zinc( ii ) ions in a deprotonated form via carboxylate oxygen. Two novel complexes were obtained, a mononuclear one and a 1D-coordination polymer. Chemistry ; Coordination complex ; Zinc ; Coordination polymer ; Furosemide ; Polymer ; Combinatorial chemistry ; Organic chemistry ; Metal Crystal structures of chemical compounds ; Metal complexes synthesis and properties ; Crystallography and molecular interactions
Authors: Stephan Pollitt | Thomas Haunold | Sakiat Hossain | Gereon Behrendt | Michael Stöger‐Pollach | Tokuhisa Kawawaki | Noelia Barrabés | Malte Behrens | Yuichi Negishi | Günther Rupprechter
Source: ACS Catalysis (article, 2025-08-22)
Field: Materials Science — Materials Chemistry

Engineering Catalytic Efficiency by Thiolate-Protected Trimetallic (Cu, Pd, Au) Nanoclusters: Single-Atom Alloy Catalysts for Water–Gas Shift The "crude oil exodus" and energy transition will finally hinge on the availability of hydrogen. Catalytic processes like the water-gas shift (WGS) reaction may significantly contribute to its production and become crucial for utilizing alternative feedstocks. This work demonstrates how thiolate-protected gold nanoclusters can be employed as precursors for single-atom alloy (SAA) catalysts. The clusters serve as carriers of heteroatom dopants (Cu, Pd) while precisely maintaining 25 metal atoms per cluster (<1 nm). Using the 2PET ligand during synthesis led to high yield and cluster stability, but ligand exchange was required to link clusters to a ZnO support efficiently. Introducing pMBA as a ligand enabled a homogeneous cluster distribution on the ZnO surface, creating a well-defined catalyst with dual functionality. This SAA catalyst, outperforming a Cu/ZnO/Al<sub>2</sub>O<sub>3</sub> benchmark in WGS, may get industrial relevance when upscaled while still serving as a well-defined model system in catalysis. Thereby, it bridges the gap between practical applications and fundamental research. Pre- and postreaction analysis by XPS proved the presence of the dopants in the catalysts in the expected stoichiometry, showed changes in the electronic structures, but also revealed sulfur migration from the clusters/ligands to the support, forming ZnS. Furthermore, XPS unveiled a pretreatment-induced SMSI decoration effect, stabilizing the small particles during catalysis. (S)-TEM indicated a homogeneous cluster distribution on ZnO after synthesis and proved small particle sizes throughout the experiments. In situ DRIFTS confirmed the accessibility of the dopant atoms by the reactant CO and also detected adsorbed byproducts. The precise size and doping control of thiolate-protected SAA nanoclusters, together with their catalytic performance, demonstrate the potential for targeted future investigations in a wide range of industrial applications. Nanoclusters ; Catalysis ; Alloy ; Atom (system on chip) ; Materials science ; Water-gas shift reaction ; Chemistry ; Inorganic chemistry ; Nanotechnology ; Metallurgy ; Organic chemistry Nanocluster Synthesis and Applications ; Catalytic Processes in Materials Science ; Nanomaterials for catalytic reactions
Authors: Ha Thi Phuong | Tran Thu Huong | Le Thi Vinh | Đỗ Thị Thảo | Le Anh Tu | Tong Quang Cong | Nguyễn Đức Văn | Tran Quoc Tien
Source: RSC Advances (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

SCN–IgG functionalized NaYF<sub>4</sub>:Yb<sup>3+</sup>/(Er<sup>3+</sup>,Tm<sup>3+</sup>) upconversion nanoparticles for targeted fluorescence imaging of liver cancer cells Lanthanide-doped upconversion nanoparticles (UCNPs) offer significant potential for bioimaging due to their ability to convert near-infrared (NIR) excitation into visible emission. In this study, NaYF<sub>4</sub>:Yb<sup>3+</sup>/(Er<sup>3+</sup>,Tm<sup>3+</sup>) UCNPs were synthesized <i>via</i> a hydrothermal method and sequentially functionalized with a silica shell, amine, thiocyanate (SCN), and immunoglobulin G (IgG) to enhance their biocompatibility and targeting capabilities. Structural characterization confirmed the formation of highly crystalline β-NaYF<sub>4</sub> cores with uniform morphology and successful surface modification. The functionalized nanoparticles exhibited strong upconversion luminescence under 980 nm excitation, with multicolor emission dominated by red light (∼660 nm). Fluorescence microscopy and flow cytometry demonstrated selective labeling of HepG2 liver cancer cells, achieving a labeling efficiency of 18.10% for SCN-IgG-conjugated nanoparticles-significantly higher than in unmodified controls. These findings demonstrate that SCN-IgG-functionalized UCNPs are effective and selective nanoprobes for targeted fluorescence imaging and hold promise for the early diagnosis of liver cancer. Nanoparticle ; Nuclear chemistry ; Chemistry ; Fluorescence ; Thiocyanate ; Biocompatibility ; Radiochemistry ; Materials science ; Nanotechnology ; Inorganic chemistry ; Organic chemistry ; Physics Luminescence Properties of Advanced Materials ; Nanoplatforms for cancer theranostics ; Luminescence and Fluorescent Materials
Authors: Daniel Döpping | Andreas Stihl | Dominik Voll | Felix H. Schacher | Patrick Théato
Source: Polymer Chemistry (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Revisiting polymer coatings on nanoparticles: correlation between molecular weight and coating thickness in chain transfer polymerizations PMMA and PAN coated silica nanoparticles were synthesized and characterized via chain transfer polymerization. The coating behaviour of both polymers was assessed and indirect characterization methods from the crude reaction mixture explored. Coating ; Nanoparticle ; Polymer ; Chain (unit) ; Materials science ; Chemical engineering ; Chain transfer ; Polymer chemistry ; Polymerization ; Polymer science ; Composite material ; Nanotechnology ; Radical polymerization ; Physics Advanced Polymer Synthesis and Characterization ; Nanofabrication and Lithography Techniques ; Photopolymerization techniques and applications
Authors: Paul Charki | Marie Cordier≈ | Kai E. O. Ylijoki | Daniel S. Müller
Source: Chemistry - A European Journal (article, 2025-01-24)
Field: Chemistry — Organic Chemistry

Reactions of Tertiary Aliphatic Cations with Silylated Alkynes: Substitution, Cyclization and Unexpected C−H Activation Products Capozzi's groundbreaking work in 1982 introduced a fascinating reaction involving highly reactive tertiary aliphatic cations and silylated alkynes. This reaction provided an innovative solution to the challenge of coupling a fully substituted tertiary aliphatic fragment with an alkyne moiety. Building upon Capozzi's pioneering efforts, we started an extensive exploration of reaction conditions to expand the initial scope of this reaction. Through meticulous control of the reaction parameters, we uncovered conditions capable of accommodating various functional groups, thereby enhancing the reaction's applicability. Intriguingly, our study revealed remarkably high diastereoselectivities for substrates with substitution in the α-position. Additionally, we made an unexpected discovery: an intriguing C-H activation of a cyclooctane ring furnishing a cyclooctane-fused cyclobutene. These findings not only extend the utility of Capozzi's original concept but also underscore the potential of highly reactive cations in modern organic C-H activation reactions. Chemistry ; Cyclooctane ; Moiety ; Alkyne ; Cyclobutene ; Reaction conditions ; Ring (chemistry) ; Combinatorial chemistry ; Medicinal chemistry ; Stereochemistry ; Organic chemistry ; Catalysis Catalytic C–H Functionalization Methods ; Asymmetric Synthesis and Catalysis ; Catalytic Alkyne Reactions