jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Mohammad Azhar Kamal | Mohiuddin Khan Warsi | Younesse Ait Elmachkouri | Reda A. Haggam | Randa Mohammed Zaki | Mohammed F. Aldawsari
Source: Arabian Journal of Chemistry (article, 2025-12-08)
Field: Chemistry — Organic Chemistry

Synthesis and biological profiling of novel pyrazoles as antioxidant, antibacterial, and antimitotic agents: An <i>in vitro</i> and <i>in silico</i> approach In this study, we report the synthesis and comprehensive characterization of a novel series of two Ethyl 3-Aryl-2-cyano-3-(3-hydroxy-5-methyl-1H-pyrazol-4-yl) propanoate derivatives 3a and 3b . The structural elucidation of these compounds was carried out using nuclear magnetic resonance ( 1 H &amp; 13 C)-(NMR) spectroscopy and mass spectrometry. This study investigated the biological activities of two synthesized pyrazole derivatives, compounds 3a and 3b . Both showed moderate, dose-dependent antioxidant activity in the DPPH assay, with compound 3a exhibiting slightly better potency (IC 50 = 0.98 µmol/mL). Antibacterial evaluations revealed that compound 3b displayed strong activity against Staphylococcus aureus (inhibition zone: 18.9 mm; MIC = 1.25 µmol/mL), while compound 3a showed limited efficacy, especially against Gram-negative strains. In antimitotic assays, compound 3a demonstrated a moderate antigermination effect (20% inhibition), compared with 10% for compound 3b , consistent with their respective mitotic index results. Molecular docking studies revealed that both compounds 3a and 3b exhibit strong binding affinities toward antioxidant (Keap1), antibacterial (DNA gyrase), and antimitotic (tubulin) targets. Notably, 3a consistently showed superior interaction profiles, suggesting higher bioactivity potential across all targets. The binding stability of compound 3a with DNA gyrase and tubulin was further investigated and validated through molecular dynamics simulations. These findings suggest promising antioxidant and antibacterial potential, particularly for compound 3b , and notable antimitotic activity for compound 3a . Pyrazole ; Docking (animal) ; Lead compound ; Antioxidant ; Antimitotic Agent ; Antibacterial activity ; Structure–activity relationship ; DPPH Synthesis and biological activity ; Synthesis of Tetrazole Derivatives ; Multicomponent Synthesis of Heterocycles
Authors: Xiaoli Li | Guangshuo Wang | Yao Lu | Fengmei Shi | Yingying Ma | Dong Li
Source: Arabian Journal of Chemistry (article, 2025-12-17)
Field: Materials Science — Materials Chemistry

Controlled synthesis of hexagonal MgAl-layered double hydroxide nanoplates as potential carriers for controlled drug delivery Controlled drug delivery has demonstrated its great potential to alleviate the unpleasant side effects triggered by chemotherapeutic drugs through improving treatment efficacy in cancer cells while decreasing the adverse effects on normal cells. Herein, hexagonal MgAl-layered double hydroxide (Mg-Al LDH) nanoplates were fabricated by a facile hydrothermal strategy, which were developed as a promising pH-responsive drug delivery system for cancer treatment. The MgAl-LDH nanoplates possessed unique features including well-defined hexagonal morphology, uniform particle size, rough surface, typical mesoporous structure, and high specific surface area. The MgAl-LDH nanoplates exhibited a high drug loading capability of 0.36 mg/mg using non-anionic doxorubicin hydrochloride (DOX) as a classical anticancer model drug. The loaded DOX displayed a sustained and pH-controlled release characteristic with sufficient release of 91.4% and 69.9% under acidic pH values (4.0, 5.5) and suppressed release of 37.8% at a neutral pH level (7.4) after 48 h of release. Furthermore, the developed MgAl-LDH nanoplates displayed good biocompatibility without any obvious cytotoxicity to human breast cancer cells (MCF-7), and DOX-loaded MgAl-LDH exerted the effects of significant suppression of cell proliferation and induction of apoptosis in regions of high concentration. Drug delivery ; Hydroxide ; Biocompatibility ; Doxorubicin Hydrochloride ; Cytotoxicity ; Doxorubicin ; Nanoparticle ; Cancer cell Layered Double Hydroxides Synthesis and Applications ; Magnesium Oxide Properties and Applications ; Concrete and Cement Materials Research
Authors: Yuvraj Singh | C. Choudhury | Rakesh S. Singh
Source: ArXiv.org (preprint, 2025-11-10)
Field: Materials Science — Polymers and Plastics

From Fresh to Salty: How Ions Modulate Solvent-Mediated Interactions between Grafted Silica Nanoparticles in Water Nanoparticles (NPs) are fundamental building blocks for engineering functional soft materials, where precise control over the solvent-mediated inter-particle effective interaction (Ueff) is essential for tailoring bulk structure and properties. These solvent-mediated interactions are strongly influenced by NP's surface chemistry, solvent properties, and thermodynamic conditions such as temperature (T) and pressure (P). However, despite considerable progress, a general predictive framework for tuning Ueff and guiding self-assembly remains lacking. In this work, using all-atom molecular dynamics simulations, we investigated the alteration of Ueff between silica nanoparticles (Si-NPs) functionalized with polyethylene (PE) and polyethylene glycol (PEG) by salt (sodium chloride) across a range of thermodynamic conditions. At ambient thermodynamic conditions, bare (not functionalized) Si-NPs exhibit minimal variation in Ueff even at high salt concentrations. In contrast, PE-grafted Si-NPs display strong salt-induced attractions, while PEG-grafted Si-NPs show an intermediate, more gradual response. To asses the transferability of these salt-induced effects on effective interactions, we further examined the effects of salt on Ueff under different (T,P) conditions. Our results indicate that the salt-induced modulation of Ueff between both bare and grafted Si-NPs is largely invariant across the explored (T,P) conditions. Molecular-level analysis reveals that salt promotes solvent depletion within the interparticle cavity for both hydrophobic PE and hydrophilic PEG grafts, with the strongest effect observed in the PE case. In general, this study highlights the coupled roles of surface chemistry, ion-polymer interactions, and solvent structuring in the regulation of Ueff, and provides important insights into the predictable control of interparticle interactions for soft material engineering. Polyethylene glycol ; Nanoparticle ; Solvent ; Polyethylene ; Molecular dynamics ; Ion ; Salt (chemistry) Polymer Nanocomposites and Properties ; Polymer Surface Interaction Studies ; Material Dynamics and Properties
Authors: Sadia Jamal | Muhammad Arshad Kamran | Maham Mehfooz | Wen Qin | Norah Alhokbany | Suvash Chandra Ojha
Source: Arabian Journal of Chemistry (article, 2025-12-17)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Molecular modeling of indole-based materials with efficient electron withdrawing moieties to enhance optical nonlinearity: Quantum chemical investigation Herein, a series of seven indole-based donor-π-acceptor (D-π-A) chromophores ( 3aiR and 3ai2 - 3ai8 ) was designed via strategic modification of the terminal acceptor moieties. Density functional theory (DFT) and time-dependent DFT (TD/DFT) calculations were executed at M06/6-311G(d,p) level. To investigate the optoelectronic properties of 3aiR and 3ai2 - 3ai8, various analyses were conducted, including UV-Visible, frontier molecular orbitals (FMO), density of states (DOS), transition density matrix (TDM), natural bond orbitals (NBOs), and nonlinear optical (NLO) properties. Among all the designed derivatives, 3ai6 exhibited the narrowest band gap (2.497 eV), the most significant redshift (478.907 nm), and the highest chemical reactivity, as indicated by its maximum softness value of 0.401 eV⁻ 1 . Moreover, DOS and TDM analyses further supported the charge delocalization observed in FMO analysis. The NBO analysis revealed significant hyperconjugative interactions and enhanced intramolecular charge transfer (ICT), contributing to the stability of the designed compounds. While all derivatives demonstrated promising NLO properties, 3ai6 exhibited the highest static first-order ( β total = 2.89×10 -28 cm⁴ statvolt⁻ 1 ) and second-order ( γ total = 2.32×10 -33 cm 5 statvolt⁻ 1 ) hyperpolarizability values. The dynamic first-order hyperpolarizability β(−ω;ω,0) EOPE, shows enhanced values at 532 nm , with 3ai5 exhibiting the maximum β total of 599 × 10⁻ 2 ⁸ statvolt⁻ 1 cm⁴. Similarly, the second harmonic generation (SHG) (−2ω;ω,ω) is more pronounced at this shorter wavelength. In contrast, the second-order hyperpolarizability γ(−ω;ω,0,0) shows slightly higher values at 532 nm , peaking at -421000 × 10⁻ 33 statvolt⁻ 1 cm 5 for 3ai8 , indicating a frequency-dependent NLO response. These findings provide crucial insights into the structure-property relationships of indole-based materials, facilitating further advancements in the NLO domain. Hyperpolarizability ; Natural bond orbital ; Density functional theory ; Delocalized electron ; Intramolecular force ; Chromophore ; Molecular orbital ; Second-harmonic generation ; Acceptor Nonlinear Optical Materials Research ; Nonlinear Optical Materials Studies ; Synthesis and Properties of Aromatic Compounds
Authors: Jiachen Sun | Ruo-nan Gao | Zhongxuan Yang | Zefeng Deng | Lei Qin | Haiyang Jia | Chun Li
Source: Chemical Science (article, 2025-01-01)
Field: Materials Science — Biomaterials

Construction of artificial organelles <i>via</i> protein self-assembly and their applications Protein self-assembly represents a highly controllable and versatile strategy for the construction of artificial cells and their functional substructures. By harnessing or engineering the intrinsic assembly properties of natural proteins, diverse and structurally stable artificial organelles can be generated to enable spatial organization of enzymatic catalysis, metabolic pathways, and molecular transport. This review provides a comprehensive overview of representative protein self-assembly systems, including protein cages, scaffolds, and membraneless condensates, with an emphasis on their assembly principles, structural characteristics, and emerging applications in enzyme catalysis, mass transfer, and metabolic engineering. Finally, we discuss the current challenges and future directions in the field, offering a conceptual and technical framework for the rational design of protein-based artificial organelles. Protein engineering ; Organelle ; Posttranslational modification ; Rational design ; Synthetic biology ; Protein design Supramolecular Self-Assembly in Materials ; Supramolecular Chemistry and Complexes ; Bacteriophages and microbial interactions
Authors: Nima Adhami | Michael Rebelo | R. Jenkins | E. Olivares | Rachel R. Ogorzalek Loo | Songrong Qu | Melanie Olivares | R. Silva Coutinho | Evan A. Doud | Tyler A. Kerr | Austin D. Ready | Yueying Wang | Brendan J. Mahoney | Robert Clubb | Joseph A. Loo | José A. Rodríguez | Alexander M. Spokoyny
Source: ChemRxiv (preprint, 2025-06-02)
Field: Chemistry — Organic Chemistry

An Organometallic Chemistry Approach to Peptide Tricycles Herein, we demonstrate how Au(III) organometallic chemistry offers the potential to streamline the generation of constrained peptide tricycles. By leveraging the chemoselectivity and ultrafast kinetics of tetrametallic Au(III)-based aryl reagents towards cysteine (Cys) bioconjugation, we have constructed a small library of constrained peptide tricycles. These tricycles can be synthesized and isolated in 25-55% yields from various tetracysteine containing linear peptides. In all cases, tricyclization conversion occurs quantitatively under five minutes at sub-mM concentrations of the target peptide and proceeds under varied distributions of the four Cys residues in the target peptide sequence. Furthermore, by constraining various linear peptides around the aryl core of tetraphenylethylene, a common solid-state luminogen, we generate fluorescent macrocycles with robust solution-state emissive profiles. We evaluated the innate affinity of these fluorescent hybrid peptides toward cells, finding they behave as highly selective luminogenic cell markers of cellular debris. Bioconjugation ; Peptide ; Chemistry ; Combinatorial chemistry ; Chemoselectivity ; Aryl ; Cysteine ; Reagent ; Catalysis ; Organic chemistry ; Biochemistry ; Enzyme Click Chemistry and Applications ; Peptidase Inhibition and Analysis ; Chemical Synthesis and Analysis
Authors: Pijun Zhou | Junda Li | Jinyi Xu | Yansong Ren | Shengtao Xu
Source: Chemistry - A European Journal (review, 2025-12-12)
Field: Chemistry — Organic Chemistry

Bioorthogonal Chemistry: An Emerging Strategy for Targeted Protein Degradation Targeted protein degradation (TPD) technologies represent a promising strategy to overcome drug resistance associated with traditional small-molecule inhibitors (SMIs) while targeting traditionally considered nondruggable targets. However, the frequent noncompliance of TPD agents with Lipinski's "Rule of Five" poses significant druggability challenges. Off-target toxicity and the "hook effect" further limit TPD applications. With the development of bioorthogonal chemistry, self-assembly TPD agents and TPD agent prodrugs based on bioorthogonal chemistry offer a viable solution to address these issues. This review summarizes recent advances in integrating bioorthogonal chemistry with TPD technologies, specifically highlighting its role in improving conventional TPD agents drawbacks. Bioorthogonal chemistry ; Druggability ; Prodrug ; Drug discovery ; Protein degradation ; Drug Click Chemistry and Applications ; Protein Degradation and Inhibitors ; Photochromic and Fluorescence Chemistry
Authors: Z.-M. Zong | Wei Zhao | Siyi Li | Na Liang | Shaoping Sun
Source: Journal of Applied Polymer Science (article, 2025-05-31)
Field: Materials Science — Materials Chemistry

Hydroxypropyl‐β‐Cyclodextrin‐Based Micelles With Aggregation‐Induced Emission Activity and Redox‐Responsiveness for Smart Cancer Therapy ABSTRACT A novel polymer Bio‐CD‐SS‐TPE is designed and synthesized by modifying hydroxypropyl‐β‐cyclodextrin with the aggregation‐induced emission (AIE) featured tetraphenylethylene derivative, disulfide bond, and biotin. The polymer can self‐assemble into micelles in an aqueous phase and encapsulate paclitaxel (PTX) in the hydrophobic core. As expected, the Bio‐CD‐SS‐TPE micelles exhibit excellent AIE performance and cell imaging capability. With the effect of disulfide bonds, the PTX‐loaded micelles quickly release the drug upon the trigger of glutathione. In vivo study indicates the superior tumor inhibition effect and lower systemic toxicity of the PTX‐loaded micelles. The Bio‐CD‐SS‐TPE micellar system holds great potential in cancer treatment and bioimaging. Micelle ; Cyclodextrin ; Chemistry ; Aqueous solution ; Tetraphenylethylene ; Paclitaxel ; Amphiphile ; Polymer ; Combinatorial chemistry ; Aggregation-induced emission ; Biophysics ; Organic chemistry ; Copolymer ; Cancer ; Fluorescence Luminescence and Fluorescent Materials ; Nanoplatforms for cancer theranostics ; Molecular Sensors and Ion Detection
Authors: Zohreh Arefi Khorrami | Mohammad Khedri | Mostafa Keshavarz | Bahram Nasernejad
Source: Research Square (preprint, 2025-09-09)
Field: Materials Science — Biomaterials

Evaluation of PLA-PEG Micellar Nanocarriers with Trastuzumab for Targeted Delivery of Doxorubicin to HER2+ Breast Cancer Cells: A Molecular Dynamics Simulation Molecular dynamics ; Trastuzumab ; Nanocarriers ; Breast cancer ; Micelle ; Drug delivery ; Conjugate ; Linker ; Doxorubicin Nanoparticle-Based Drug Delivery ; Graphene and Nanomaterials Applications ; Dendrimers and Hyperbranched Polymers
Authors: Hamad S. Alyami | Ghina Al-Atef
Source: Preprints.org (preprint, 2025-10-14)
Field: Materials Science — Biomaterials

Amino Acid Polymer-Based Nano-Carriers for Targeted Drug Delivery in Breast Cancer Therapy: Mechanisms, Applications, and Future Perspectives Breast cancer remains one of the leading causes of mortality among women worldwide, despite remarkable advancements in diagnostic and therapeutic approaches. Conventional treatments such as chemotherapy and radiotherapy continue to face major challenges, including systemic toxicity, adverse side effects, and limited efficacy in advanced stages. Recent developments in nanomedicine have introduced amino acid polymer-based nano-carriers as innovative and promising platforms for targeted drug delivery in breast cancer therapy. These nano-carriers offer superior biocompatibility, controlled and sustained drug release, improved physicochemical stability, and selective targeting of tumor tissues, thereby minimizing off-target toxicity.This review comprehensively discusses the latest progress in amino acid polymer-based nano-carriers, with emphasis on their structural design, drug-loading mechanisms, tumor microenvironment responsiveness, and ligand-mediated targeting strategies. Moreover, it highlights current limitations, translational challenges, and research gaps that need to be addressed to achieve successful clinical implementation. Overall, amino acid polymer-based nano-carriers hold significant potential to revolutionize breast cancer treatment by enhancing therapeutic precision, improving patient outcomes, and contributing to the next generation of personalized nanomedicine. Breast cancer ; Drug delivery ; Targeted drug delivery ; Nanomedicine ; Drug ; Targeted therapy ; Cancer ; Adverse effect Nanoparticle-Based Drug Delivery ; Graphene and Nanomaterials Applications ; Nanoplatforms for cancer theranostics
Authors: Mahesh P Bhakare | Md. Rayeesahmad Md. Rayeesahmad | Syed A.A Syed A.A | Dinesh Gujrathi | Vaishnavi Siral | Sonaldoltade Sonaldoltade
Source: International Journal of Pharmaceutical Research and Applications (article, 2025-02-01)
Field: Chemistry — Organic Chemistry

Synthesis and Evalution of Pyrazole Derivatives by Different Method Pyrazoline compounds are extensively used in organic synthesis because of their stable nature and ability to synthesize new compounds with various biological activities. Different methods can be employed to synthesize pyrazole derivatives, including ultrasonic irradiation, microwave irradiation, ionic liquids, and grinding techniques. In traditional heating methods, an oil bath or hot plate is used as a source of heat for a chemical reaction. In microwave-assisted synthesis, dipolar polarization and conduction are the basic mechanisms observed. Microwave-assisted synthesis provides numerous benefits, such as enhanced reaction rates, higher yields, greater selectivity, and economic advantages for the synthesis of a large number of organic molecules, making it the preferred method in modern chemical synthesis and drug discovery. This article emphasizes the importance of optimizing the synthesis reaction conditions and characterizes the synthesized compounds using various techniques. All the synthesized compounds were characterized by running TLC, elemental analysis, IR, NMR, and MS spectra. The results indicate that microwave irradiation is a more efficient method than the conventional method due to shorter reaction time and energy savings. Pyrazole ; Mathematics ; Chemistry ; Medicinal chemistry Multicomponent Synthesis of Heterocycles
Authors: Widayanti Supraba | Patihul Husni | Aghnia Hazrina | Mayang Kusuma Dewi | Anis Yohana Chaerunisaa
Source: Trends in Sciences (article, 2025-07-20)
Field: Materials Science — Biomaterials

Challenges and Strategies in Nanoparticle-Mediated Drug Release: Mechanisms and Future Directions Nanoparticle drug delivery systems (NPDDS) promise to increase the efficacy and safety of therapeutic agents, yet achieving controlled and sustained release of active ingredients from these nanoparticles remains a significant challenge hindering the full realization of this technology’s benefits. This paper aims to uncover the key problems associated with nanoparticle drug release by delving into the fundamental concepts and mechanisms underlying this intricate process. Drug release mechanisms like diffusion, erosion, and stimuli-responsive release are intricately examined, while critically evaluating the obstacles posed by factors such as particle size, surface properties, drug-carrier interactions, and physiological barriers. Some of the effects of not achieving controlled and sustained release are burst release and incomplete release, as well as premature drug release and instability. Future directions and strategies for improved drug release are proposed, including nanoparticle design and engineering, stimuli-responsive nanoparticle, and hybrid nanoparticle systems. By synergistically addressing the key problem of nanoparticle drug release through this comprehensive approach, the full potential of this transformative technology can be unlocked, paving the way for more effective and safer therapeutic interventions, ultimately leading to improved patient outcomes and reduced healthcare costs. HIGHLIGHTS Provide a comprehensive understanding of the critical challenge of nanoparticle drug release, encompassing the underlying principles, obstacles, and future prospects. Mechanisms of drug release from nanoparticles, including diffusion-controlled, degradation-controlled, and stimuli-responsive release processes. Critically analyze the challenges associated with achieving the desired drug release profiles, such as burst release, premature drug release, and uncontrollable release on targeted site. Explore innovative strategies and future directions for improving drug release from nanoparticles, including the design and engineering of novel nanoparticle architectures, the development of stimuli-responsive systems, the integration of combination and hybrid approaches, and the application of advanced characterization and modelling techniques. GRAPHICAL ABSTRACT Drug ; Nanoparticle ; Nanotechnology ; Psychology ; Pharmacology ; Medicine ; Materials science Nanoparticle-Based Drug Delivery ; Advanced Drug Delivery Systems ; Drug Solubulity and Delivery Systems