jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Anca‐Elena Dascălu | Alina Ghinet | Éric Boulanger | Sergiu Shova | Emmanuelle Lipka
Source: Chirality (article, 2025-06-17)
Field: Chemistry — Spectroscopy

Molecular Docking Observations on Enantiomeric Retention Trends and Selection of Chiral Stationary Phase This study explores molecular docking as a predictive tool for enantiomeric separations in supercritical fluid chromatography, focusing on the binding mechanisms of chiral stationary phases. The enantiomeric separation of five chiral molecules and thalidomide was systematically evaluated using six polysaccharide-based chiral stationary phases in supercritical fluid chromatography. The influence of chiral selector type (amylose vs. cellulose), chlorination, and mobile phase composition on enantioseparation was assessed. Maximum resolution values for compounds 1-5 ranged from 1.40 to 8.90, while thalidomide achieved a resolution of up to 11.45. Retention factors (k) varied between 2.85 and 12.38, depending on CSP interactions. To gain molecular-level insights into enantioselective recognition, docking simulations using AutoDock Vina were performed, predicting binding affinities between -7.85 and -6.40. These predictions were systematically compared with experimental results to assess docking's reliability in capturing key retention descriptors. The study further characterized the absolute configurations of semipreparatively isolated enantiomers through X-ray crystallography and optical rotation measurements, confirming stereochemistry and validating enantiomeric purity. By bridging computational modeling with experimental workflows, this study demonstrates the potential of molecular docking to support chromatographic method development, reducing reliance on trial-and-error optimization. Chemistry ; Supercritical fluid chromatography ; Enantiomer ; Docking (animal) ; Enantioselective synthesis ; Cyclodextrin ; Chiral resolution ; Chromatography ; Molecular dynamics ; Enantiomeric excess ; Molecular model ; Computational chemistry ; Stereochemistry ; Organic chemistry ; High-performance liquid chromatography Analytical Chemistry and Chromatography ; Chromatography in Natural Products ; Mass Spectrometry Techniques and Applications
Authors: Ahmed M. Almehdi | Doha H. Abou Baker | Rania Hamdy | Ali El‐Keblawy
Source: Toxicology Reports (review, 2025-01-27)
Field: Materials Science — Materials Chemistry

Nanotherapeutic smart approaches for combating Alzheimer’s disease and overcoming existing obstacles: A novel eco-friendly green approach The scientific community has united to raise awareness of Alzheimer's disease (AD) as a critical condition for future generations because recent predictions indicate that it will become common among the elderly within a few years. Nevertheless, the intricacies of the disease's progression demand exhaustive investigations to unravel its potential mechanisms. Only then can clinicians develop more efficacious therapeutic strategies. Cognitive impairment caused by amyloid aggregation, the development of hyperphosphorylated neurofibrillary tangles, and a malfunctioning cholinergic system are the hallmarks of AD. Even after the disease has started, brain tissue integrity may degenerate. The physiological characteristics of the highly selective blood-brain barrier and the electrostatic charge of the nanoporous extracellular matrix have long placed restrictions on the treatment of brain disorders. A prospective revolution in drug delivery for the treatment of AD is the use of nanomedicine. It depends on enhancing the way that medications are distributed pharmacokinetically throughout the central nervous system. Several types of nanoparticles (Nps) are available thanks to nanotechnology, and these Nps could target the brain and have a long half-life with few systemic side effects and motor problems. With the latest technological developments, scientists are working to develop unique approaches for the treatment of AD. To evaluate the prospective uses of medicinal plants, their components, and different nanomedicine techniques, it was determined that this literature study was necessary. To provide an overview of the various challenges and approaches related to using nanoparticles (NPs) to combat Alzheimer's disease (AD), this introductory review article was developed. Environmentally friendly ; Disease ; Computer science ; Medicine ; Biology ; Pathology ; Ecology Advanced Nanomaterials in Catalysis ; Molecular Sensors and Ion Detection ; Medicinal Plants and Neuroprotection
Authors: Ruhul Amin Foisal | Abu Bin Imran | Al‐Nakib Chowdhury
Source: ChemistryOpen (review, 2025-04-30)
Field: Materials Science — Materials Chemistry

Eco‐Friendly Biomass‐Based Carbon Dots, Carbon Nanotubes, Graphene, and Their Derivatives for Enhanced Oil Recovery: A New Horizon for Petroleum Industry Oil extraction from reservoirs has never been easy, particularly when easily accessible oil sources run out. Enhanced oil recovery (EOR) is a dynamic area of petroleum engineering that seeks to maximize the quantity of crude oil that can be retrieved from an oil field. Researchers and oil producers have emphasized assessing tertiary-stage recovery approaches, such as chemical EOR (CEOR), due to the problems posed by the diverse carbonate rocks. Polymers and surfactants used in CEOR procedures have the potential to harm formation and contaminate the environment. The environmentally beneficial "green enhanced oil recovery" (GEOR) technique includes infusing green fluids to raise tertiary oil output and boost macroscopic and microscopic sweep efficiency, ensuring sustainable practices while minimizing environmental concerns. Utilizing eco-friendly carbon nanomaterials such as biomass-based carbon dots (CDs), carbon nanotubes (CNTs), graphene, and their derivatives for EOR and reservoir monitoring applications represents a promising frontier in the petroleum industry. These particles are pricey and do not extend to GEOR but have been successfully tested in EOR. This innovative approach capitalizes on the unique properties of these nanomaterials to improve the efficiency and sustainability of oil extraction processes. This review aims to explore biomass-derived carbon nanoparticles and investigate their possible functions in GEOR. Furthermore, the use of carbon particles in the GEOR approach is still poorly understood; thus, there needs to be a lot of credentials. The effectiveness, sustainability, and environmental responsibility of petroleum production operations can be enhanced by incorporating carbon nanomaterials from biomass into enhanced oil recovery systems. An environmentally friendly and more resilient energy future may be possible if research and development in this area are allowed to continue. This might completely change how oil resources are found and used. Graphene ; Carbon nanotube ; Environmentally friendly ; Carbon fibers ; Petroleum ; Nanotechnology ; Biomass (ecology) ; Materials science ; Petroleum industry ; Environmental science ; Chemistry ; Organic chemistry ; Environmental engineering ; Composite material ; Composite number Carbon and Quantum Dots Applications ; Graphene and Nanomaterials Applications ; Graphene research and applications
Authors: Chigozie Charity Okwuwa | Fatmawati Adam | Michael E. Ries | Farhan Mohd Said | Samuel Olugbenga Olunusi
Source: Food biomacromolecules. (article, 2025-08-23)
Field: Materials Science — Biomaterials

Carrageenan hard capsules reinforced with cellulose nanocrystals dissolved in deep eutectic solvent and hydroxypropyl methylcellulose Abstract Carrageenan‐based biocomposites are promising materials due to their biodegradability, cost‐effectiveness and wide availability, making them suitable for food and drug delivery applications. This study addresses the brittle nature of refined carrageenan by reinforcing it with cellulose nanocrystal (CNC) dissolved in choline chloride lactic acid‐based deep eutectic solvent (DES) and comparing the mechanical performance of formulations with and without hydroxypropyl methylcellulose (HPMC). Four formulations were developed: 3WH (3‐g carrageenan with HPMC), 3WOH (3 g without HPMC), 5WH (5 g with HPMC) and 5WOH (5 g without HPMC). The 5WH formulation demonstrated superior mechanical properties, including a tensile strength of 89.37 MPa, a capsule loop strength of 49.33 MPa and a viscosity of 1217.00 mPas −1 , which indicated excellent mechanical performance and structural integrity. Molecular modelling using Gaussian software was conducted to investigate the interactions between CNC and DES, revealing an interaction energy of 1995 kJ/mol and an enthalpy of formation of −3123.75 kJ/mol. The bond distance between DES components was observed as 2.48 and 1.98 Å, with angles changing from 23.5° to 128° upon dissolution. The disappearance of peaks in the 1 H nuclear magnetic resonance spectra evidenced this. These findings offer valuable insights into the molecular interactions in cellulose dissolution and pave the way for innovative plant‐based hard capsules for industrial applications. Deep eutectic solvent ; Eutectic system ; Cellulose ; Hydroxypropyl cellulose ; Solvent ; Nanocrystal ; Materials science ; Chemical engineering ; Carrageenan ; Polymer chemistry ; Chemistry ; Organic chemistry ; Composite material ; Polymer ; Nanotechnology ; Alloy ; Food science Advanced Cellulose Research Studies ; biodegradable polymer synthesis and properties ; Aerogels and thermal insulation
Authors: Jinpeng Zhang | Jian Zou | Jianan Ren
Source: Frontiers in Bioengineering and Biotechnology (review, 2025-06-23)
Field: Materials Science — Biomaterials

Recent advances in glycopeptide hydrogels: design, biological functions, and biomedical applications Glycopeptide hydrogels, biomaterials constructed from polysaccharides and peptides through dynamic covalent bonding and supramolecular interactions, mimic the structure and functions of the natural extracellular matrix. Their three-dimensional network structure endows them with remarkable mechanical resilience, self-healing capacity, and stimuli-responsive behavior, enabling diverse biomedical applications in tissue regeneration, wound healing, drug delivery, and antimicrobial therapies. This review comprehensively examines design principles for engineering glycopeptide hydrogels, encompassing biomolecular selection criteria and dynamic crosslinking methodologies. We analyze their multifunctional properties including antimicrobial efficacy, immunomodulation, antioxidant activity, tissue adhesion, and angiogenic potential, while highlighting smart drug release mechanisms. Applications in regenerative medicine are critically assessed, particularly in cutaneous wound healing, bone and cartilage reconstruction, myocardial repair, and neural regeneration. Finally, we delineate future directions to advance glycopeptide hydrogels, emphasizing functional sequence expansion of bioactive motifs, high-fidelity biomechanical mimicry of natural tissues, and precise simulation of organ-specific microenvironments for next-generation precision medicine. Self-healing hydrogels ; Regenerative medicine ; Regeneration (biology) ; Drug delivery ; Extracellular matrix ; Glycopeptide ; Tissue engineering ; Hyaluronic acid ; Nanotechnology ; Materials science ; Biomedical engineering ; Chemistry ; Biology ; Medicine ; Cell biology ; Stem cell ; Biochemistry ; Anatomy ; Antibiotics Supramolecular Self-Assembly in Materials ; Silk-based biomaterials and applications ; Proteoglycans and glycosaminoglycans research
Authors: Zhi‐Wang Luo | Honghan Ji | Xue Jin | Jun Song | Zhen‐Qiang Yu | Pengfei Duan | Tonghan Zhao
Source: Nature Communications (article, 2025-11-12)
Field: Materials Science — Materials Chemistry

Mechanically steered photon upconversion and circularly polarized luminescence in stretchable photonic crystal films Photon-upconverted circularly polarized luminescence (UC-CPL) based on triplet-triplet annihilation (TTA) holds considerable promise for innovative applications. However, existing strategies encounter difficulties in concurrently achieving tunable TTA photon upconversion (TTA-UC) performance and a high luminescence dissymmetry factor (g<sub>lum</sub>) in the solid state. In this study, we design and fabricate flexible and stable upconverted stretchable photonic crystal (SPC) films. These films demonstrate dynamically tunable TTA-UC intensity and UC-CPL in response to mechanical stretching. Notably, while the TTA-UC intensity initially diminishes upon stretching the upconverted SPC film, it subsequently exhibits significant enhancement when the photonic bandgap edge aligns with the TTA-UC emission wavelength. Furthermore, stretching the upconverted SPC film can invert the circular polarization direction of the UC-CPL, with the g<sub>lum</sub> value varying from +0.50 to -0.60. Consequently, these upconverted SPC films, characterized by their tunable structural color and adjustable UC-CPL, achieve visual flexible dynamic information display and encryption. This research offers promising perspectives for the development of advanced chiral UC-CPL materials and their potential applications in fields such as information encryption and flexible 3D displays. Photon upconversion ; Luminescence ; Photonic bandgap ; Photonic crystal ; Photonics ; Polarization (electrochemistry) ; Photon ; Structural coloration ; Circular polarization Luminescence and Fluorescent Materials ; Synthesis and Properties of Aromatic Compounds ; Luminescence Properties of Advanced Materials
Authors: Liping Jia | Qichao Wu | Teng Yang | Binghui Xie | Jie Sheng | Wucheng Xie | Junjun Shi
Source: Molecules (review, 2025-10-31)
Field: Chemistry — Organic Chemistry

BN-Doped Polycyclic Aromatic Hydrocarbons and Their Applications in Optoelectronics This article reviews the research progress of BN-doped polycyclic aromatic hydrocarbons in the field of optoelectronics in recent years. Polycyclic aromatic hydrocarbons and their derivatives have attracted widespread attention in the field of organic optoelectronic materials due to their unique optical and electronic properties and thus are widely used in various fields such as organic light-emitting diodes (OLEDs), field-effect transistors (OFETs), and organic solar cells (OSCs). By introducing boron-nitrogen (BN) units to replace carbon-carbon (C-C) units in the framework of polycyclic aromatic hydrocarbons, the electronic structure and spatial configuration of conjugated molecules can be effectively regulated, thereby optimizing their optoelectronic properties. This article first outlines the structural characteristics of BN-doped polycyclic aromatic hydrocarbons, then explores their synthesis methods and properties, and provides a detailed overview of their applications in the field of optoelectronics. BN-doped polycyclic aromatic hydrocarbons have shown great potential for applications in both optical and electrical fields. Finally, this review points out that although the application of BN-embedded polycyclic aromatic hydrocarbons in optoelectronic devices is still in its early stages, facing difficulties in synthesis and insufficient stability, the rational design of BN to replace polycyclic aromatic hydrocarbons is expected to bring new opportunities for organic electronics and advance the development of this field. OLED ; Organic electronics ; Conjugated system ; Aromaticity ; Electronics ; Polycyclic aromatic hydrocarbon ; Transistor ; Field (mathematics) Organoboron and organosilicon chemistry ; Boron and Carbon Nanomaterials Research ; Synthesis and Properties of Aromatic Compounds
Authors: Jingyu Cao | Leiyang Bai | Xuefeng Jiang
Source: Beilstein Journal of Organic Chemistry (review, 2025-05-07)
Field: Chemistry — Inorganic Chemistry

Recent advances in controllable/divergent synthesis The development of streamlined methodologies for the expeditious assembly of structurally diverse organic architectures represents a paramount objective in contemporary synthetic chemistry, with far-reaching implications across pharmaceutical development, advanced materials innovation, and fundamental molecular science research. In recent years, controllable/divergent synthetic strategies for organic functional molecules using common starting materials have garnered significant attention due to their high efficiency. This review categorizes recent literatures focusing on key regulatory factors for product divergent formation, in which controlling chemical selectivity primarily relies on ligands, metal catalysts, solvents, time, temperature, acids/bases, and subtle modifications of substrates. To gain a deeper understanding of the mechanisms underlying reaction activity and selectivity differentiation, the review provides a systematic analysis of the mechanisms of critical steps through specific case studies. It is hoped that the controllable/divergent synthesis concept will spark the interest of practitioners and aficionados to delve deeper into the discipline and pursue novel advancements in the realm of chemical synthesis. Chemistry ; Nanotechnology ; Biochemical engineering ; SPARK (programming language) ; Realm ; Combinatorial chemistry ; Engineering ethics ; Management science ; Computer science ; Political science ; Engineering ; Materials science Asymmetric Hydrogenation and Catalysis ; Chemical Synthesis and Analysis ; Catalytic C–H Functionalization Methods
Authors: C. PARK | Seeun Lim | Byunghyuck Jung | Yunmi Lee
Source: European Journal of Organic Chemistry (article, 2025-02-14)
Field: Chemistry — Organic Chemistry

Regioselective Formal Hydroamidation of Alkynes: Synthesis of α‐Substituted Acrylamides Abstract The formal hydroamidation of alkyne is a powerful synthetic method that enables the formation of various α,β‐unsaturated amides. In this article, the efficient formal hydroamidation of terminal and internal alkynes is described, which constitutes the Ni‐catalyzed α‐selective hydroalumination of alkynes and subsequent treatment with isocyanates. This method is gram‐scalable and the synthetic utility is highlighted by the synthesis of a β‐lactam from α‐phenyl acrylamide. Regioselectivity ; Chemistry ; Formal synthesis ; Combinatorial chemistry ; Organic chemistry ; Catalysis Catalytic C–H Functionalization Methods ; Synthesis and Catalytic Reactions ; Sulfur-Based Synthesis Techniques
Authors: Zhenhua Wang | Shuaijun Guo | Wenwen Yu | Xiaohong Liang
Source: Materials (article, 2025-06-12)
Field: Materials Science — Polymers and Plastics

Phosphorus–Silicon Additive Increases the Mechanical and Fire Resistance of Epoxy Resins Epoxy resins are limited by their flammability and brittleness. In this study, a phosphorus- and silicon-based additive was synthesized to improve fire resistance and mechanical performance. The incorporation of just 1 wt% phosphorus from this additive into epoxy resin achieved a limiting oxygen index of 33% and a V-0 fire rating. The modified epoxy exhibited a 52.43% reduction in the peak heat release rate and a 35.70% decrease in total smoke production compared to the unmodified resin, demonstrating enhanced heat resistance and smoke suppression. Notably, the modified epoxy thermoset displayed superior mechanical properties, with tensile and impact strengths increasing by 48.41% and 130%, respectively. This research presents a promising approach for developing high-performance epoxy resins with improved flame retardancy, smoke suppression, and mechanical strength. Epoxy ; Limiting oxygen index ; Flammability ; Materials science ; Thermosetting polymer ; Composite material ; Smoke ; Ultimate tensile strength ; Fire resistance ; Phosphorus ; Fire retardant ; Brittleness ; Pyrolysis ; Chemistry ; Organic chemistry ; Metallurgy Flame retardant materials and properties ; Fire dynamics and safety research ; Electromagnetic wave absorption materials
Authors: Nashwa El‐Gazzar | Reham Farouk | N. Diab | Gamal H. Rabie | Basel Sitohy
Source: Microbial Cell Factories (article, 2025-02-04)
Field: Chemistry — Organic Chemistry

Antimicrobial and antiproliferative activity of biosynthesized manganese nanocomposite with amide derivative originated by endophytic Aspergillus terreus The use of HDOCOX, either alone or in combination with MnNPs, is a potential candidate for inhibiting pathogenic microbes and the development of an anticancer drug pipeline. Aspergillus terreus ; Antimicrobial ; Plant use of endophytic fungi in defense ; Amide ; Aspergillus fumigatus ; Manganese ; Chemistry ; Aspergillus ; Derivative (finance) ; Microbiology ; Biology ; Botany ; Biochemistry ; Organic chemistry Chemical synthesis and alkaloids ; Medicinal Plants and Neuroprotection ; Alkaloids: synthesis and pharmacology
Authors: Kyungho Baek | Sung Giu Jin
Source: Pharmaceuticals (article, 2025-10-15)
Field: Materials Science — Materials Chemistry

Solidification Materials and Technology for Solid Self-Emulsifying Drug Delivery Systems The low aqueous solubility of many new drug candidates, a key challenge in oral drug development, has been effectively addressed by liquid self-emulsifying drug delivery systems (SEDDS). However, the inherent instability and manufacturing limitations of liquid formulations have prompted significant research into solid SEDDS. This review provides a comprehensive analysis of the recent advancements in solid SEDDS, focusing on the pivotal roles of solid carriers and solidification techniques. We examine a wide range of carrier materials, including mesoporous silica, polymers, mesoporous carbon, porous carbonate salts, and clay-based materials, highlighting how their physicochemical properties can be leveraged to control drug loading, release kinetics, and in vivo performance. We also detail the various solidification methods, such as spray drying, hot melt extrusion, adsorption, and 3D printing, and their impact on the final product's quality and scalability. Furthermore, this review explores applications of solid SEDDS, including controlled release, mucoadhesive technology, and targeted drug delivery, as well as the key commercial challenges and future perspectives. By synthesizing these diverse aspects, this paper serves as a valuable resource for designing high-performance solid SEDDS with enhanced stability, bioavailability, and functional versatility. Drug delivery ; Mesoporous material ; Targeted drug delivery ; Drug carrier ; Drug Crystallization and Solubility Studies ; Protein purification and stability ; Drug Solubulity and Delivery Systems