jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Sabeen Arshad | Aneela Maalik | Wajid Rehman | Yousaf Khan | Mohammed M. Alanazi | Hina Sarfraz | Liaqat Rasheed
Source: Saudi Pharmaceutical Journal (article, 2025-07-08)
Field: Chemistry — Organic Chemistry

Facile indazole-endowed thiadiazole hybrid derivatives as antibacterial, anti-diabetic and thymidine phosphorylase inhibitors: An insight to experimental, in-vitro biological potential and computational approaches In this study, a series of newly synthesized indazole-based thiadiazole hybrid derivatives (1-13) were successfully synthesized from indazole-based thiosemicarbazides starting from the 5-methyl-1H-indazole-3-carboxylic acid. The structure of the synthesized compounds were confirmed through different spectroscopic techniques i.e. FT-IR, <sup>1</sup>HNMR, <sup>13</sup>CNMR and HRMS. Furthermore, the biological potency of the synthesized indazole based thiadiazole scaffolds were assessed through in-vitro screening against thymidine phosphorylase and α-glucosidase enzymes. The biological potential of the synthesized derivatives was found to be influenced by the size, nature and position of substituents on the hybrid scaffold. Some derivatives displayed significant inhibitory activity, with some exhibiting superior potency compared to standard reference drugs. Moreover, the inhibitory potential of the derivatives were compared with standard 7-Deazaxanthine (7DX) and acarbose. Notably, derivatives 1, 2, 3, 5, 7, and 8 demonstrated remarkable inhibitory activity against thymidine phosphorylase and α-glucosidase, respectively. In addition, based on docking studies, the synthesized indazole-based thiadiazole scaffolds showed good binding interactions with different amino acids. Comparing the analogs' binding affinities and molecular interactions with standard reference drugs revealed favorable mechanisms. Similarly, an ADMET analysis was performed on the synthesized derivatives in order to predict their pharmacokinetics and drug-like characteristics. Using ADMET profiler, it was determined that the derivatives possessed drug-like properties. As a result of this study, indazole based thiadiazole hybrid derivatives have been designed, synthesized, and biologically evaluated as potent dual inhibitors of thymidine phosphorylase and α-glucosidase. These scaffolds display significant inhibitory potential, which were further analysed by docking and ADMET studies, emphasizing their potential as potent compounds for the development of new therapeutic agents that target these enzymes. Indazole ; Chemistry ; Thymidine phosphorylase ; Thymidine ; Combinatorial chemistry ; In vitro ; Potency ; Stereochemistry ; Biological activity ; Enzyme ; Biochemistry Synthesis and biological activity ; Click Chemistry and Applications ; Biochemical and Molecular Research
Authors: R. Bernadett Vlocskó | Maxim Mastyugin | Béla Török | Marianna Török
Source: Scientific Reports (article, 2025-01-02)
Field: Chemistry — Organic Chemistry

Correlation of physicochemical properties with antioxidant activity in phenol and thiophenol analogues Oxidative stress, associated with excessive production of reactive oxygen and nitrogen species (ROS, RNS), contributes to the development and progression of many ailments, such as aging, cardiovascular diseases, Alzheimer's disease, Parkinson's disease, diabetes, cancer, preeclampsia or multiple sclerosis. While phenols and polyphenols are the most studied antioxidants structurally similar compounds such as anilines or thiophenols are sporadically analyzed despite their radical scavenging potential. This work assesses the impact of structural features of phenols and thiophenols on their antioxidant activity. Seventeen pairs of phenol/thiophenol analogues, possessing both electron-donating and withdrawing groups were selected for this study. Several physicochemical properties of the compounds were determined by density functional theory (DFT) calculations at the (U)B3LYP/6-311++G(d,p) level of theory for gas phase calculations and at the (U)B3LYP/6-311++G(d,p) scrf = (smd, solvent = water) level for the solvated ones. Correlations between calculated properties and experimental radical scavenging activities were investigated to identify the pivotal physical characteristics contributing to antioxidant efficiency. These include S-H and O-H bond distances and bond dissociation enthalpies (BDE), dipole moments, logP values, highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) orbital energies, and the HOMO-LUMO gap energies that were calculated at the M06-2X/6-311++G(d,p) level of theory, and Fukui functions. The experimental activity was evaluated using the 2,2'-azino-bis(3-ethylbenzthiazoline-6-sulphonic acid) (ABTS) and 2,2-diphenyl-1picrylhydrazyl (DPPH) radical scavenging assays. Several compounds exhibited superior scavenging abilities, surpassing that of the reference antioxidant Trolox. The extensive DFT calculations revealed that in the gas phase, lower BDE values, compared to IP and PA, suggested that the HAT mechanism predominates in case of these compound groups. In contrast, in water, significant reductions in PA due to solvent effects suggested that the SPLET mechanism is dominant under aqueous conditions. Chemistry ; HOMO/LUMO ; Natural bond orbital ; Density functional theory ; Thiophenol ; Phenols ; Antioxidant ; Computational chemistry ; ABTS ; DPPH ; Organic chemistry ; Molecule Free Radicals and Antioxidants ; Chemical Thermodynamics and Molecular Structure ; Computational Drug Discovery Methods
Authors: Żaneta Sobol | Rafał Chiczewski | Dorota Wątróbska-Świetlikowska
Source: Pharmaceutics (review, 2025-07-05)
Field: Materials Science — Biomaterials

Advances in Liposomal Drug Delivery: Multidirectional Perspectives on Overcoming Biological Barriers Liposomes represent a cornerstone of modern drug delivery systems due to their unique structural and physicochemical characteristics. Extensive research has refined their formulation, stability, and targeting capabilities, leading to numerous clinical applications, particularly in oncology. A key clinical feature is their ability to accumulate in malignant tissues via the enhanced permeability and retention effect, offering improved pharmacokinetics and reduced systemic toxicity. Advances in liposomal engineering, including PEGylation and ligand-based targeting, have significantly enhanced pharmacokinetic profiles and tissue specificity, minimizing off-target toxicity. The modern approach to nanocarrier-based drugs offers multidirectional perspectives on targeted therapy. Liposomes can bypass drug resistance mechanisms and provide controlled or stimuli-responsive drug release. Current trends in liposome research focus on hybrid nanocarriers, personalized medicine applications, and combination therapies. Nanocarriers ; Liposome ; Drug delivery ; PEGylation ; Pharmacokinetics ; Drug ; Pharmacology ; Targeted drug delivery ; Personalized medicine ; Medicine ; Nanotechnology ; Bioinformatics ; Biology ; Materials science ; Biotechnology ; In vivo Nanoparticle-Based Drug Delivery ; RNA Interference and Gene Delivery ; Nanoplatforms for cancer theranostics
Authors: Jörg Kaufmann | Alhayat Getu Temesgen | Holger Cebulla
Source: Discover Materials (article, 2025-11-03)
Field: Materials Science — Polymers and Plastics

A comprehensive review on natural fiber reinforced hybrid composites processing techniques, material properties and emerging applications Abstract The need for eco-friendly solutions across various industries has led to the development of natural fiber reinforced composite materials as sustainable alternatives to conventional composites. Natural fiber-reinforced hybrid composites have become a viable alternative to petrochemical-based composites in various sectors, including civil engineering, automotive, aerospace, and construction, due to their favorable mechanical properties and environmental friendliness. Recently, hybrid composites of natural and synthetic fibers have been extensively studied. However, their applications are restricted due to their significant limitations, including high moisture absorption and poor heat stability. This comprehensive review article provides a critical overview of the most commonly used natural fibers in hybrid composite manufacturing. Significant achievements include a deeper understanding of the synergistic effects of natural and synthetic fibers, enhanced mechanical and thermal properties, and expanded applicability across various industries. Furthermore, the paper examines the current state of hybrid composite materials technology, including available features and materials, as well as a summary of some of the trends, both evident and speculative, with a range of applications. Additionally, it provides some information about smart hybrid composites. Natural fiber ; Composite number ; Synthetic fiber ; Material properties ; Fiber ; Natural materials ; Natural (archaeology) Natural Fiber Reinforced Composites ; Scientific and Engineering Research Topics ; Electrospun Nanofibers in Biomedical Applications
Authors: Tian Sang | Zhen Zhang | Guting Liu | Pengcheng Wang
Source: Journal of Integrative Plant Biology (review, 2025-01-15)
Field: Chemistry — Spectroscopy

Navigating the landscape of plant proteomics In plants, proteins are fundamental to virtually all biological processes, such as photosynthesis, signal transduction, metabolic regulation, and stress responses. Studying protein distribution, function, modifications, and interactions at the cellular and tissue levels is critical for unraveling the complexities of these biological pathways. Protein abundance and localization are highly dynamic and vary widely across the proteome, presenting a challenge for global protein quantification and analysis. Mass spectrometry-based proteomics approaches have proven to be powerful tools for addressing this complex issue. In this review, we summarize recent advancements in proteomics research and their applications in plant biology, with an emphasis on the current state and challenges of studying post-translational modifications, single-cell proteomics, and protein-protein interactions. Additionally, we discuss future prospects for plant proteomics, highlighting potential opportunities that proteomics technologies offer in advancing plant biology research. Proteomics ; Geography ; Computational biology ; Biology ; Genetics Advanced Proteomics Techniques and Applications ; Biotin and Related Studies ; Ubiquitin and proteasome pathways
Authors: Rajita Sanaka | Santosh Kumar Sahu | P.S. Rama Sreekanth | Jayant Giri | Faruq Mohammad | Hamad A. Al‐Lohedan | Mohd Shahneel Saharudin | Quanjin Ma
Source: Polymers (article, 2025-01-26)
Field: Materials Science — Polymers and Plastics

Heat-Responsive PLA/PU/MXene Shape Memory Polymer Blend Nanocomposite: Mechanical, Thermal, and Shape Memory Properties This study investigates the fabrication and characterization of heat-responsive PLA/PU/MXene shape memory polymer blend nanocomposites with varying PLA content (10, 20, 30, and 50%) and a fixed MXene content of 0.5 wt.%. The results indicate significant improvements in mechanical properties, with the 50% PLA/PU/MXene blend showing a 300% increase in ultimate tensile strength and a 90% decrease in % elongation compared to pure PU. Additionally, the 50% blend exhibited a 400% increase in flexural strength. Microstructural analysis revealed dispersed pores and sea-island morphology in pure PU and the 50% PLA/PU/MXene blend. Thermal analysis using DSC showed an increase in crystallinity from 33% (pure PU) to 45% for the 50% PLA/PU/MXene blend, indicating enhanced crystalline domains due to the semi-crystalline nature of PLA and MXene's influence on molecular ordering. TGA demonstrated a significant improvement in thermal stability, with the onset temperature rising from 185 °C (pure PU) to 212 °C and the degradation temperature increasing from 370 °C to 425 °C for the 50% blend, attributed to the rigid structure of PLA and MXene's stabilizing effect. Shape memory testing revealed that the 30% PLA/PU/MXene blend achieved the best shape fixity and recovery with optimal performance, whereas higher PLA content diminished shape memory behavior. Materials science ; Crystallinity ; Thermal stability ; Ultimate tensile strength ; Composite material ; Nanocomposite ; Flexural strength ; Shape-memory alloy ; Shape-memory polymer ; Chemical engineering Polymer composites and self-healing ; biodegradable polymer synthesis and properties ; MXene and MAX Phase Materials
Authors: Qiang Sun | Yannan Chen | Yuzhen Liu
Source: Materials (article, 2025-01-24)
Field: Materials Science — Surfaces, Coatings and Films

Wetting Transition from Wenzel to Cassie States: Thermodynamic Analysis Superhydrophobicity is closely linked to the chemical composition and geometric characteristics of surface roughness. Building on our structural studies on water and air-water interfaces, this work aims to elucidate the mechanism underlying the wetting transition from the Wenzel to the Cassie state on a hydrophobic surface. In the Wenzel state, the grooves are filled with water, meaning that the surface roughness becomes embedded in the liquid. To evaluate the effects of surface roughness on water structure, a wetting parameter (<i>W</i><sub>Roughness</sub>) is proposed, which is closely related to the geometric characteristics of roughness, such as pillar size, width, and height. During the wetting transition from Wenzel to Cassie states, the critical wetting parameter (<i>W</i><sub>Roughness,c</sub>) may be expected, which corresponds to the critical pillar size (<i>a</i><sub>c</sub>), width (<i>w</i><sub>c</sub>), and height (<i>h</i><sub>c</sub>). The Cassie state is expected when the <i>W</i><sub>Roughness</sub> is less than <i>W</i><sub>Roughness,c</sub> (<<i>W</i><sub>Roughness,c</sub>), which can be achieved by altering the geometric characteristics of the roughness, such as increasing pillar size (><i>a</i><sub>c</sub>), decreasing width (<<i>w</i><sub>c</sub>), or increasing height (><i>h</i><sub>c</sub>). Additionally, molecular dynamic (MD) simulations are conducted to demonstrate the effects of surface roughness on superhydrophobicity. Wetting ; Pillar ; Wetting transition ; Materials science ; Surface roughness ; Surface finish ; Composite material ; Nanotechnology ; Mechanical engineering ; Engineering Surface Modification and Superhydrophobicity ; nanoparticles nucleation surface interactions ; Theoretical and Computational Physics
Authors: Dianlong Zhao | Shunxin Li | Yang Su | Jiajun Qin | Guanjun Xiao | Yuchen Shang | Xianli Yin | Pengfei Lv | Feng Wang | Jiayi Yang | Zhaodong Liu | Fujun Lan | Qiaoshi Zeng | Lijun Zhang | Feng Gao | Bo Zou
Source: Nature Communications (article, 2025-07-05)
Field: Materials Science — Materials Chemistry

Pressure encryption toward physically uncopiable anti-counterfeiting Current optical anti-counterfeiting technologies are mainly limited to materials with multicolor emissions, where the encryption method is only through photoexcitation. It brings about a huge risk for counterfeiting once these materials are reproduced. Here, we introduce a robust pressure encryption as the pressure engineering secret key to strengthen current optical anti-counterfeiting technique from pressure-induced emission luminogens. Through loading different pressures, the initially non-emissive 0D hybrid halide (C<sub>7</sub>H<sub>11</sub>N<sub>2</sub>, 4DMAP)<sub>2</sub>ZnBr<sub>4</sub> shows at least 8 different distinct bright emission colors. These color changes are attributed to controllable tuning of charge transfer and local excitation implemented by pressure treatment. Moreover, the unique color tuning through pressure loading, randomized distribution of the fluorescent particles, as well as designated micro-nano patterns greatly enhance the security capability of current visual information encryption, which serves as the triple-level physically uncopiable optical anti-counterfeiting technique. Our work provides a promising strategy of materials-by-design for high-performance anti-counterfeiting, imaging and information storage applications. Encryption ; Photoexcitation ; Materials science ; Computer science ; Optoelectronics ; Fluorescence ; Excitation ; Nanotechnology ; Computer security ; Electrical engineering ; Optics ; Physics ; Engineering Luminescence and Fluorescent Materials ; Organic Light-Emitting Diodes Research ; Perovskite Materials and Applications
Authors: Anuj Niroula | Albert T. Poortinga | Akmal Nazir
Source: Advances in Colloid and Interface Science (review, 2025-04-30)
Field: Materials Science — Materials Chemistry

Pickering stabilization of double emulsions: Basic concepts, rationale, preparation, potential applications, challenges, and future perspectives Pickering emulsion ; Nanotechnology ; Materials science ; Biochemical engineering ; Chemistry ; Engineering ; Nanoparticle Pickering emulsions and particle stabilization ; Proteins in Food Systems ; Polysaccharides Composition and Applications
Authors: Mohammed Ali Dheyab | Wesam Abdullah | Azlan Abdul Aziz | Nik Noor Ashikin Nik Ab Razak | Nursakinah Suardi | Saleh T. Alanezi | Mahmood S. Jameel | Farhank Saber Braim | Firas Fohely | Pegah Moradi Khaniabadi | Nazila Oladzadabbasabadi | Mehran Ghasemlou
Source: Small (article, 2025-10-30)
Field: Materials Science — Materials Chemistry

Two Birds, One Stone: Smart MOF Nanozymes for Dual Catalysis and Theranostics Metal-organic frameworks (MOFs) have emerged as a transformative class of porous nanomaterials for designing artificial enzymes with programmable catalytic and biomedical functions. Leveraging their structural tunability, modular chemistry, and high surface area, MOF-based nanozymes have demonstrated redox-mimetic activities such as oxidase-, peroxidase-, catalase-, superoxide dismutase-, and hydrolase-like behavior. This review provides a comprehensive analysis of how structure-activity relationships ranging from pore topology and metal-ligand coordination to framework dimensionality govern catalytic performance. Engineering strategies including defect creation, hybridization with nanoparticles or quantum dots, and post-synthetic functionalization are discussed in the context of optimizing active site accessibility, catalytic kinetics, and redox efficiency. Particular emphasis is placed on the theranostic capabilities of MOF nanozymes, including biomarker detection, multimodal imaging (MRI, CT, fluorescence), ROS-mediated therapy, and targeted drug delivery. Toxicity, biocompatibility, pharmacokinetics, and translational challenges are also evaluated, along with future directions in AI-guided nanozyme design and sustainable synthesis. By integrating advanced materials engineering with catalytic precision and biomedical application, this review positions MOF-derived nanozymes as powerful dual-function platforms that unify catalytic science with next-generation theranostics. Context (archaeology) ; Catalysis ; Nanomaterials ; Surface modification ; Modular design ; Metal-organic framework ; Nanoparticle ; Template Advanced Nanomaterials in Catalysis ; Metal-Organic Frameworks: Synthesis and Applications ; Nanoplatforms for cancer theranostics
Authors: Keiichiro Iizumi | Junichiro Yamaguchi
Source: Organic & Biomolecular Chemistry (review, 2025-01-01)
Field: Chemistry — Organic Chemistry

Transformative reactions in nitroarene chemistry: C–N bond cleavage, skeletal editing, and N–O bond utilization Nitroarenes are highly versatile building blocks in organic synthesis, playing a pivotal role in various reactions. Common transformations involving nitroarenes include nucleophilic aromatic substitution (S<sub>N</sub>Ar) reactions, where the nitro group functions both as a potent electron-withdrawing group that activates the aromatic ring and as a leaving group facilitating the substitution. Additionally, the direct transformation of nitro groups, such as reduction-driven syntheses of amines and carboxylic acids, as well as <i>ipso</i>-substitution S<sub>N</sub>Ar reactions, have been extensively explored. Interactions between <i>ortho</i>-nitro groups and neighboring substituents also provide unique opportunities for selective transformations. However, beyond these well-established processes, direct transformations of nitro groups have been relatively limited. In recent years, significant advancements have been made in alternative methodologies for nitro group transformations. This review focuses on the latest progress in novel transformations of nitroarenes, with emphasis on three major categories: (i) functional group transformations involving C-N bond cleavage in nitroarenes, (ii) skeletal editing <i>via</i> nitrene intermediates generated by N-O bond cleavage, and (iii) the utilization of nitroarenes as an oxygen source through N-O bond cleavage. These developments under-score the expanding utility of nitroarenes in modern organic synthesis. Transformative learning ; Cleavage (geology) ; Bond cleavage ; Chemistry ; Bond ; Catalysis ; Business ; Biochemistry ; Materials science ; Sociology Nanomaterials for catalytic reactions ; Catalytic C–H Functionalization Methods ; Catalytic Cross-Coupling Reactions
Authors: Julien Orlans | Samuel L. Rose | Gavin Ferguson | Marcus Oscarsson | Alejandro Homs Puron | Antonia Beteva | Samuel Debionne | Pascal Théveneau | Nicolas Coquelle | Jérôme Kieffer | P. Busca | Jérémy Sinoir | Victor Armijo | Marcos Lopez-Marrero | Franck Felisaz | Gergely Papp | Hervé Gonzalez | Hugo Caserotto | Fabien Dobias | Jonathan Gigmes | Guillaume Lebon | Shibom Basu | Daniele de Sanctis
Source: Communications Chemistry (article, 2025-01-07)
Field: Materials Science — Materials Chemistry

Advancing macromolecular structure determination with microsecond X-ray pulses at a 4th generation synchrotron Serial macromolecular crystallography has become a powerful method to reveal room temperature structures of biological macromolecules and perform time-resolved studies. ID29, a flagship beamline of the ESRF 4th generation synchrotron, is the first synchrotron beamline in the world capable of delivering high brilliance microsecond X-ray pulses at high repetition rate for the structure determination of biological macromolecules at room temperature. The cardinal combination of microsecond exposure times, innovative beam characteristics and adaptable sample environment provides high quality complete data, even from an exceptionally small amount of crystalline material, enabling what we collectively term serial microsecond crystallography (SµX). After validating the use of different sample delivery methods with various model systems, we applied SµX to an integral membrane receptor, where only a few thousands diffraction images were sufficient to obtain a fully interpretable electron density map for the antagonist istradefylline-bound A<sub>2A</sub> receptor conformation, providing access to the antagonist binding mode. SµX, as demonstrated at ID29, will quickly find its broad applicability at upcoming 4th generation synchrotron sources worldwide and opens a new frontier in time-resolved SµX. Microsecond ; Synchrotron ; Beamline ; Diffraction ; Materials science ; Optics ; Macromolecule ; Chemistry ; Beam (structure) ; Physics Enzyme Structure and Function ; Protein Structure and Dynamics ; Mass Spectrometry Techniques and Applications