jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Jake R. Jagannathan | Yutian Ma | Brennan J. Curole | Scott M. Grayson | Owen S. Fenton | Frank A. Leibfarth
Source: Journal of the American Chemical Society (article, 2024-05-27)
Field: Chemistry — Organic Chemistry

Regioselective Palladium-Catalyzed Chain-Growth Allylic Amination Polymerization of Vinyl Aziridines Organometallic-mediated chain growth polymerization of readily accessible chemical building blocks is responsible for important commercial and technological advances in polymer science, but the incorporation of heteroatoms into the polymer backbone through these mechanisms remains a challenge. Transition metal π-allyl complexes are well-developed organometallic intermediates for carbon-heteroatom bond formation in small-molecule catalysis yet remain underexplored in polymer science. Here, we developed a regioselective palladium-phosphoramidite-catalyzed chain-growth allylic amination polymerization of vinyl aziridines for the synthesis of novel nitrogen-rich polymers via ambiphilic π-allyl complexes. The polymerization accessed a linear microstructure with four carbons between each nitrogen, which is challenging to achieve through other chain-growth polymerization approaches. The highly regioselective allylic amination polymerization demonstrated the characteristics of a controlled polymerization and was able to achieve molar masses exceeding 20 kg mol<sup>-1</sup> with low dispersities (<i>D̵</i> < 1.3). The identification of the polymer structure and well-defined chain ends were supported by matrix-assisted laser desorption/ionization time-of-flight mass spectrometry, and chain extension experiments demonstrate opportunities for building more complex materials from this method. A Hammett study was performed to understand the role of the catalyst and monomer structure on regioselectivity, and the data supported a mechanism wherein regioselectivity was primarily controlled by the ligand-metal complex. Postpolymerization desulfonylation provided access to a novel polyamine that demonstrated broad anticancer activity in vitro, which highlights the benefits of unlocking novel polyamine microstructures through regioselective chain-growth allylic amination polymerization. Chemistry ; Amination ; Allylic rearrangement ; Regioselectivity ; Palladium ; Catalysis ; Polymerization ; Polymer chemistry ; Organic chemistry ; Polymer Synthesis and Catalytic Reactions ; Carbon dioxide utilization in catalysis ; Synthetic Organic Chemistry Methods
Authors: Pavithra Bharathy | Punniyakoti T. Veeraveedu
Source: International Journal of Drug Delivery Technology (article, 2024-09-25)
Field: Materials Science — Biomaterials

Recent Advances and Future Prospects in Polymer-Mediated Drug Delivery Systems: A Comprehensive Review. Polymer-based drug carriers have revolutionized the pharmaceutical landscape, providing innovative approaches for efficient drug delivery. These advanced systems have significantly mitigated traditional challenges, offering new avenues for targeted and controlled drug release. This paper aims to explore polymers, focusing on their classification, properties, drug release mechanisms, and pharmaceutical applications while emphasizing recent advancements and future prospects in the field. Polymers can be classified based on their origin, biodegradability, and physical properties. Their unique characteristics, such as biocompatibility, flexibility, and ability to modify surface properties, make them ideal for drug delivery applications. The review delves into various drug release mechanisms employed by polymer-based systems, including diffusion, degradation, swelling, and stimuli-responsive release. These mechanisms ensure a controlled and sustained release of therapeutic agents, enhancing efficacy and reducing side effects. The pharmaceutical applications of polymer-based drug carriers are vast, encompassing targeted delivery to specific tissues or cells, sustained-release formulations, and the delivery of complex molecules like proteins and nucleic acids. Despite their advantages, polymer-based drug delivery systems face limitations, including potential toxicity, stability issues, and manufacturing challenges. Addressing these limitations through continued research and development is crucial for advancing the field. Recent advancements, such as smart polymers and nanotechnology integration, hold promise for overcoming these challenges and improving drug delivery efficiency. In conclusion, polymer-mediated drug delivery systems represent a significant leap forward in pharmaceutical technology. This review highlights the importance of polymers in modern medicine, their potential to revolutionize drug delivery, and the ongoing efforts to optimize their use in clinical applications. Drug delivery ; Nanotechnology ; Drug ; Engineering ethics ; Medicine ; Engineering ; Materials science ; Pharmacology Nanoparticle-Based Drug Delivery ; Advanced Drug Delivery Systems ; Nanomaterials for catalytic reactions
Authors: Protity Saha | Md. Zahidul Islam | Syed Shaheen Shah | M. Nasiruzzaman Shaikh | T. Maiyalagan | Md. Abdul Aziz | A. J. Saleh Ahammad
Source: Battery energy (article, 2024-12-27)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Harnessing the Power of Marine Biomass‐Derived Carbon for Electrochemical Energy Storage ABSTRACT Marine biomass presents a promising and sustainable pathway for advancing electrochemical energy storage (EES) technologies. This review provides a comprehensive, state‐of‐the‐art examination of marine biomass‐derived carbon as a high‐performance electrode material for EES devices. The global abundance and distribution of marine biomass are discussed, followed by a detailed investigation into the chemical composition of various aquatic organisms. Key conventional synthesis methods for converting marine biomass into carbon are critically analyzed, emphasizing strategies to enhance electrochemical performance. Diverse applications of marine biomass‐derived carbon in EES are explored, offering an in‐depth evaluation of its electrochemical activity and mechanical properties in relation to structural variations. A dedicated section addresses the “Technology to Market” transition, presenting a strategic overview of the commercial potential of this material. Lastly, the review identifies current challenges and future opportunities, emphasizing the need for continued research into both structural innovations and scalable solutions to advance sustainable energy storage systems, addressing critical environmental and economic issues. Electrochemical energy storage ; Biomass (ecology) ; Energy storage ; Marine energy ; Electrochemistry ; Environmental science ; Carbon fibers ; Power (physics) ; Renewable energy ; Process engineering ; Waste management ; Materials science ; Oceanography ; Chemistry ; Supercapacitor ; Engineering ; Electrical engineering ; Physics ; Geology ; Electrode Supercapacitor Materials and Fabrication ; Hybrid Renewable Energy Systems ; Hydrogen Storage and Materials
Authors: Hany M. Abd El‐Lateef | Ahmed Gaafar Ahmed Gaafar | Arwa Sultan Alqahtani | Aamal A. Al‐Mutairi | Dalal Sulaiman Alshaya | Fahmy G. Elsaid | Eman Fayad | N. A. Farouk
Source: RSC Advances (article, 2024-01-01)
Field: Chemistry — Organic Chemistry

Design, synthesis, and antiproliferative screening of new quinoline derivatives bearing a <i>cis</i> -vinyl triamide motif as apoptosis activators and EGFR-TK inhibitors In this work, a congeneric set of quinoline-tethered <i>cis</i>-vinyl triamide hybrids was prepared and evaluated as EGFR tyrosine kinase inhibitors for the management of breast cancer. All of the prepared hybrids were evaluated for their antiproliferative effect against the breast MCF-7 cell line. Among the tested hybrids, compound 6f displayed the most potent antiproliferative activity with an IC<sub>50</sub> value of 1.87 μM compared to STU (IC<sub>50</sub> = 13.71 μM) as the standard reference. The most promising hybrid, 6f, was found to induce cellular cycle arrest at the G1 phase. Furthermore, the molecular mechanism of this hybrid revealed its ability to induce cellular apoptosis <i>via</i> the mitochondrial-dependent apoptotic pathway. Compound 6f decreased MCF-7 cells' MMP compared to the controls (percentage change value of 57.93%). Further investigation of the selective compound 6f showed that it can inhibit EGFR tyrosine kinase. Quinoline ; Chemistry ; Apoptosis ; Cytotoxicity ; In vitro ; Cell culture ; Combinatorial chemistry ; Stereochemistry ; Biochemistry ; Organic chemistry ; Biology Click Chemistry and Applications ; Lung Cancer Treatments and Mutations ; Chemical Synthesis and Analysis
Authors: Pallavi Velapure | D. K. Kansal | Chandrashekhar Bobade
Source: Discover Nano (review, 2024-12-21)
Field: Materials Science — Biomaterials

Tumor microenvironment–responsive nanoformulations for breast cancer Nanomedicine, the most promising approach for regulated and targeted drug delivery, is frequently applied in cancer treatment. Essentially, accumulating evidence indicates that nanomedicine has positive results in the treatment of breast cancer (BC), with many BC patients benefiting from nanomedicine-related treatments. Currently, nanodrug delivery systems based on stimulus responses are gaining popularity because of their additional ability to manage drug release depending on the interior environment of the cancer. This review includes a synopsis of several types of internal (pH, redox, enzyme, reactive oxygen species, and hypoxia) stimuli-responsive nanoparticle drug delivery systems as well as perspectives for forthcoming times. Stimulus-responsive nanoparticles can remain stable under physiological conditions while being rapidly activated to release drugs in response to specific stimuli, prolonging blood circulation and increasing cancer cellular uptake, resulting in excellent therapeutic performance and improved biosafety. In this paper, we discuss tumor microenvironment responsive Nanoformulation for breast cancer treatment. Breast cancer ; Oncology ; Medicine ; Cancer research ; Cancer ; Tumor microenvironment ; Internal medicine Nanoparticle-Based Drug Delivery ; Nanoplatforms for cancer theranostics ; RNA Interference and Gene Delivery
Authors: Zeynep Kaya | Afife Binnaz Hazar Yoruç
Source: Beilstein Journal of Nanotechnology (article, 2024-02-28)
Field: Materials Science — Biomaterials

Vinorelbine-loaded multifunctional magnetic nanoparticles as anticancer drug delivery systems: synthesis, characterization, and in vitro release study In this study, a multifunctional therapeutic agent combining chemotherapy and photothermal therapy on a single platform has been developed in the form of vinorelbine-loaded polydopamine-coated iron oxide nanoparticles. Vinorelbine (VNB) is loaded on the surface of iron oxide nanoparticles produced by a solvothermal technique after coating with polydopamine (PDA) with varying weight ratios as a result of dopamine polymerisation and covalent bonding of thiol-polyethylene glycol (SH-PEG). The VNB/PDA/Fe<sub>3</sub>O<sub>4</sub> nanoparticles have a saturation magnetisation value of 60.40 emu/g in vibrating sample magnetometry, which proves their magnetisation. Vinorelbine, which is used as an effective cancer therapy agent, is included in the nanocomposite structure, and in vitro drug release studies under different pH conditions (pH 5.5 and 7.4) and photothermal activity at 808 nm NIR laser irradiation are investigated. The comprehensive integration of precise multifunctional nanoparticles design, magnetic response, and controlled drug release with photothermal effect brings a different perspective to advanced cancer treatment research. Photothermal therapy ; Materials science ; Vinorelbine ; Nanoparticle ; Nanotechnology ; Drug delivery ; Iron oxide nanoparticles ; Medicine ; Chemotherapy Nanoparticle-Based Drug Delivery ; Gold and Silver Nanoparticles Synthesis and Applications ; Nanoplatforms for cancer theranostics
Authors: Emma K. Ambrogi | Patrick Damacet | Robert M. Stolz | Katherine A. Mirica
Source: ACS Nano (article, 2024-12-24)
Field: Chemistry — Inorganic Chemistry

Mechanistic Insight into the Formation and Deposition of Conductive, Layered Metal–Organic Framework Nanocrystals This paper describes the use of the layered conductive metal-organic framework (MOF) (nickel)<sub>3</sub>-(hexahydroxytriphenylene)<sub>2</sub> [Ni<sub>3</sub>(HHTP)<sub>2</sub>] as a model system for understanding the process of self-assembly within this class of materials. We confirm and quantify experimentally the role of the oxidant in the synthetic process. Monitoring the deposition of Ni<sub>3</sub>(HHTP)<sub>2</sub> with <i>in situ</i> infrared spectroscopy revealed that MOF formation is characterized by an initial induction period, followed by linear growth with respect to time. The presence and identity of oxidizing agents is critical for the coordination-driven self-assembly of these materials and impacts both the length of the induction period and the observed rate of MOF growth. A large excess of hydrogen peroxide results in a 2× increase in the observed deposition rate (9.6 ± 6.8 × 10<sup>-4</sup> vs 5.0 ± 2.8 × 10<sup>-4</sup> min<sup>-1</sup>) over standard reaction conditions, but leads to the formation of large, irregularly shaped particles. Slower deposition rates in the presence of oxygen favor the formation of uniformly sized nanorods (98 ± 38 × 25 ± 6 nm). These quantitative insights into the mechanism of HHTP-based MOF formation provide valuable information about the fundamental aspects of coordination and polymerization that are critical for nanoscale crystal engineering of structure-property relationships in this class of materials. Nanocrystal ; Materials science ; Nanotechnology ; Metal-organic framework ; Deposition (geology) ; Electrical conductor ; Metal ; Chemical engineering ; Chemistry ; Adsorption ; Metallurgy ; Composite material ; Organic chemistry ; Geology Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Advanced Nanomaterials in Catalysis
Authors: Jiahe Chen | Li‐Ren Zhang | Zhang‐Yang Wang | Lujie Liu | Liping Tu | Yun Zhang | Yong‐Zheng Chen | Wen‐Yong Han
Source: Advanced Science (article, 2024-07-10)
Field: Chemistry — Organic Chemistry

De Novo Synthesis of α‐Ketoamides via Pd/TBD Synergistic Catalysis Precisely controlling the product selectivity of a reaction is an important objective in organic synthesis. α-Ketoamides are vital intermediates in chemical transformations and privileged motifs in numerous drugs, natural products, and biologically active molecules. The selective synthesis of α-ketoamides from feedstock chemicals in a safe and operationally simple manner under mild conditions is a long-standing catalysis challenge. Herein, an unprecedented TBD-switched Pd-catalyzed double isocyanide insertion reaction for assembling ketoamides in aqueous DMSO from (hetero)aryl halides and pseudohalides under mild conditions is reported. The effectiveness and utility of this protocol are demonstrated by its diverse substrate scope (93 examples), the ability to late-stage modify pharmaceuticals, scalability to large-scale synthesis, and the synthesis of pharmaceutically active molecules. Mechanistic studies indicate that TBD is a key ligand that modulates the Pd-catalyzed double isocyanide insertion process, thereby selectively providing the desired α-ketoamides in a unique manner. In addition, the imidoylpalladium(II) complex and α-ketoimine amide are successfully isolated and determined by X-ray analysis, confirming that they are probable intermediates in the catalytic pathway. Chemistry ; Combinatorial chemistry ; Isocyanide ; Catalysis ; Amide ; Ligand (biochemistry) ; Chemical synthesis ; Molecule ; Aryl ; Natural product ; Organic chemistry ; Biochemistry ; Receptor Catalytic C–H Functionalization Methods ; Multicomponent Synthesis of Heterocycles ; Asymmetric Hydrogenation and Catalysis
Authors: S Zaghden | Hadhemi Ben Attia | Mohammed S. M. Abdelbaky | Abderrazek Oueslati | Santiago Garcı́a-Granda | Mohamed Dammak | Lilia Ktari
Source: ACS Omega (article, 2024-11-20)
Field: Materials Science — Materials Chemistry

Characterization of a New Hybrid Compound (C<sub>3</sub>H<sub>8</sub>N<sub>6</sub>)<sub>2</sub>ZnCl<sub>4</sub>·2Cl: X-ray Structure, Hirshfeld Surface, Vibrational, Thermal Stability, Dielectric Relaxation, and Electrical Conductivity A novel organic-inorganic material (C<sub>3</sub>H<sub>8</sub>N<sub>6</sub>)<sub>2</sub>ZnCl<sub>4</sub>·2Cl was synthesized via a slow evaporation approach and subjected to extensive characterization. Techniques involving X-ray diffraction, SEM/EDX, Hirshfeld surface examination, IR/Raman spectroscopy, thermal behavior (TG/DTG/SDTA and DSC), and electric and dielectric studies were applied. Examination of the crystal structure reveals that the synthesized material adopts a monoclinic system, particularly belonging to the <i>P</i>2<sub>1</sub>/<i>c</i> space group with unit cell parameters <i>a</i> = 11.7274(3) Å, <i>b</i> = 6.2155(2) Å, <i>c</i> = 25.7877(8) Å, β = 94.27(1)°, <i>V</i> = 1874.50(4) Å<sup>3</sup>, and <i>Z</i> = 4. Purity confirmation was established via powder X-ray diffraction analysis. Composition verification was conducted using semiquantitative EDXS analysis. The asymmetric unit comprises isolated tetrachlorozincate [ZnCl<sub>4</sub>]<sup>2-</sup> anions, two (C<sub>3</sub>H<sub>8</sub>N<sub>6</sub>)<sup>2+</sup> organic cations, and two free chlorine atoms, forming a 0D anionic network. N-H···Cl and N-H···N hydrogen bonding combined to form a 2D hydrogen-bonded network, maintaining crystal stability. Hirshfeld surface analysis elucidated intermolecular interactions, supported by 2D fingerprint plots. IR and Raman spectra analysis corroborated compound characteristics at room temperature. Thermal analysis revealed two phase transitions at 343 and 358 K, consistent with dielectric studies. Impedance spectroscopy highlighted the compound's electrical properties, confirming thermal transitions. Conductivity studies exhibited an Arrhenius behavior. Frequency-dependent dielectric constant variations and modulus studies underscored grain and grain boundary effects, confirming the effective protonic conduction in the material. Raman spectroscopy ; Monoclinic crystal system ; Crystallography ; Dielectric ; Analytical Chemistry (journal) ; Crystal structure ; Chemistry ; Powder diffraction ; Materials science ; Single crystal ; Infrared spectroscopy ; Organic chemistry Solid-state spectroscopy and crystallography ; Crystal structures of chemical compounds ; Nonlinear Optical Materials Research
Authors: Wenqiang Liu | Boon Chong Lee | NingXi Song | Zhenghao He | Zi-An Shen | Yixin Lü | Ming Joo Koh
Source: Angewandte Chemie International Edition (article, 2024-04-23)
Field: Chemistry — Organic Chemistry

Electrochemical Synthesis of C(sp<sup>3</sup>)‐Rich Amines by Aminative Carbofunctionalization of Carbonyl Compounds Alkylamines form the backbone of countless nitrogen-containing small molecules possessing desirable biological properties. Despite advances in amine synthesis through transition metal catalysis and photoredox chemistry, multicomponent reactions that leverage inexpensive materials to transform abundant chemical feedstocks into three-dimensional α-substituted alkylamines bearing complex substitution patterns remain scarce. Here, we report the design of a catalyst-free electroreductive manifold that merges amines, carbonyl compounds and carbon-based radical acceptors under ambient conditions without rigorous exclusion of air and moisture. Key to this aminative carbofunctionalization process is the chemoselective generation of nucleophilic α-amino radical intermediates that readily couple with electrophilic partners, providing straightforward access to architecturally intricate alkylamines and drug-like scaffolds which are inaccessible by conventional means. Electrochemistry ; Chemistry ; Medicinal chemistry ; Electrode ; Physical chemistry Radical Photochemical Reactions ; Sulfur-Based Synthesis Techniques ; Catalytic C–H Functionalization Methods
Authors: Xianchun Liu | Jian Shang | Jia Li | Hanlin Liu | Fan Zhang | Qingguang Pan | Yongbing Tang
Source: Angewandte Chemie (article, 2024-12-24)
Field: Materials Science — Polymers and Plastics

Insight into Robust Anion Coordination Behavior of Organic Cathode with Dual Elongated π‐Conjugated Motifs Abstract Organic electrode materials offer multi‐electron reactivity, flexible structures, and redox reversibility, but encounter poor conductivity and durability in electrolytes. To overcome above barriers, we propose a dual elongation strategy of π‐conjugated motifs with active sites, involving the extended carbazole and electropolymerized polymer, which enhances electronic conductivity by the electronic delocalization of electron‐withdrawing conjugated groups, boosts theoretical capacity by increasing redox‐active site density, and endows robust electrochemical stability attributed to the nanonetwork feature of polymer structures. As a proof‐of‐concept, 5,11‐dihydridoindolo[3,2‐b]carbazole (DHIC) is selected as the model cathode material for a dual‐ion battery, with elongated carbazole groups functioning both as redox‐active centers and polymerization anchors. Electrochemical comparisons and theoretical simulations validate the excellent specific capacity, accelerated reaction kinetics, and enhanced anion storage stability imparted by the dual elongated π‐conjugated system containing both carbazole motif and electropolymerized DHIC (pDHIC). Simultaneously, the coordination interaction between pDHIC and anions is innovatively evidenced through operando electron paramagnetic resonance spectra. As anticipated, pDHIC cathode delivers an unprecedentedly high specific capacity of 197 mAh/g at 50 mA/g, far outperforming graphite cathodes, and maintains excellent cycling stability with a capacity retention of 86.1 % over 500 cycles. This synergetic strategy sheds light on the performance revolution of organic electrode materials. Carbazole ; Conjugated system ; Delocalized electron ; Electrochemistry ; Redox ; Cathode ; Conductivity ; Polymerization ; Electron paramagnetic resonance ; Materials science ; Photochemistry ; Chemistry ; Polymer ; Chemical engineering ; Electrode ; Combinatorial chemistry ; Inorganic chemistry ; Organic chemistry ; Physical chemistry Conducting polymers and applications ; Advancements in Battery Materials ; Organic Electronics and Photovoltaics