jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Felix Torres | Matthias Bütikofer | Gabriela R. Stadler | Alois Renn | Harindranath Kadavath | Raitis Bobrovs | Kristaps Jaudzems | Roland Riek
Source: Journal of the American Chemical Society (article, 2023-05-25)
Field: Chemistry — Spectroscopy

Ultrafast Fragment Screening Using Photo-Hyperpolarized (CIDNP) NMR While nuclear magnetic resonance (NMR) is regarded as a reference in fragment-based drug design, its implementation in a high-throughput manner is limited by its lack of sensitivity resulting in long acquisition times and high micromolar sample concentrations. Several hyperpolarization approaches could, in principle, improve the sensitivity of NMR also in drug research. However, photochemically induced dynamic nuclear polarization (photo-CIDNP) is the only method that is directly applicable in aqueous solution and agile for scalable implementation using off-the-shelf hardware. With the use of photo-CIDNP, this work demonstrates the detection of weak binders in the millimolar affinity range using low micromolar concentrations down to 5 μM of ligand and 2 μM of target, thereby exploiting the photo-CIDNP-induced polarization twice: (i) increasing the signal-to-noise by one to two orders in magnitude and (ii) polarization-only of the free non-bound molecule allowing identification of binding by polarization quenching, yielding another factor of hundred in time when compared with standard techniques. The interaction detection was performed with single-scan NMR experiments of a duration of 2 to 5 s. Taking advantage of the readiness of photo-CIDNP setup implementation, an automated flow-through platform was designed to screen samples at a screening rate of 1500 samples per day. Furthermore, a 212 compounds photo-CIDNP fragment library is presented, opening an avenue toward a comprehensive fragment-based screening method. CIDNP ; Chemistry ; Hyperpolarization (physics) ; Polarization (electrochemistry) ; Ultrashort pulse ; Nuclear magnetic resonance spectroscopy ; Analytical Chemistry (journal) ; Nuclear magnetic resonance ; Laser ; Chromatography ; Stereochemistry ; Optics ; Physical chemistry Advanced NMR Techniques and Applications ; Electron Spin Resonance Studies ; Nonlinear Optical Materials Research
Authors: Jieshuai Xiao | Minyan Wang | Xuwen Yin | Shuo Yang | Pei Gu | Xueli Lv | Yue Zhao | Zhuangzhi Shi
Source: Angewandte Chemie International Edition (article, 2023-03-14)
Field: Chemistry — Organic Chemistry

Enantioselective Reductive (Hetero)Arylation of Cyclic <i>N</i>‐Sulfonyl Imines by Cobalt Catalysis Transition-metal-catalyzed enantioselective addition of aryl organometallic reagents to imines has emerged as one of the most powerful tools for the formation of optically active diarylmethylamines. Here, we report the first asymmetric reductive (hetero)arylations of imines using aryl and heteroaryl halides enabled by a chiral cobalt-bisphosphine catalyst. This approach shows good functional group compatibility and complements the reported strategy without use of organometallic reagents. Mechanistic investigations supported that aryl-cobalt, instead of an arylzinc reagent, was formed in situ in this reductive aryl-addition event. Enantioselective synthesis ; Aryl ; Reagent ; Cobalt ; Catalysis ; Combinatorial chemistry ; Chemistry ; Sulfonyl ; Halide ; Organic chemistry ; Transition metal Catalytic C–H Functionalization Methods ; Asymmetric Hydrogenation and Catalysis ; Advanced Synthetic Organic Chemistry
Authors: Weiwei He | Jiajia Zheng | Weiping Dong | Shaohua Jiang | Gang Lou | Lin Zhang | Wenya Du | Zhaochun Li | Xiping Li | Yiming Chen
Source: Chemical Engineering Journal (article, 2023-02-03)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Efficient electromagnetic wave absorption and Joule heating via ultra-light carbon composite aerogels derived from bimetal-organic frameworks Materials science ; Bimetal ; Aerogel ; Joule heating ; Composite number ; Nanocomposite ; Composite material ; Optoelectronics ; Reflection loss ; Electromagnetic radiation ; Absorption (acoustics) ; Graphene ; Nanotechnology ; Optics Electromagnetic wave absorption materials ; Advanced Antenna and Metasurface Technologies ; Metamaterials and Metasurfaces Applications
Authors: Reeya Agrawal | Anjan Kumar | Mustafa K. A. Mohammed | Sangeeta Singh
Source: Journal of Zhejiang University. Science A (review, 2023-03-02)
Field: Materials Science — Biomaterials

Biomaterial types, properties, medical applications, and other factors: a recent review Biomaterial research has been going on for several years, and many companies are heavily investing in new product development. However, it is a contentious field of science. Biomaterial science is a field that combines materials science and medicine. The replacement or restoration of damaged tissues or organs enhances the patient’s quality of life. The deciding aspect is whether or not the body will accept a biomaterial. A biomaterial used for an implant must possess certain qualities to survive a long time. When a biomaterial is used for an implant, it must have specific properties to be long-lasting. A variety of materials are used in biomedical applications. They are widely used today and can be used individually or in combination. This review will aid researchers in the selection and assessment of biomaterials. Before using a biomaterial, its mechanical and physical properties should be considered. Recent biomaterials have a structure that closely resembles that of tissue. Anti-infective biomaterials and surfaces are being developed using advanced antifouling, bactericidal, and antibiofilm technologies. This review tries to cover critical features of biomaterials needed for tissue engineering, such as bioactivity, self-assembly, structural hierarchy, applications, heart valves, skin repair, bio-design, essential ideas in biomaterials, bioactive biomaterials, bioresorbable biomaterials, biomaterials in medical practice, biomedical function for design, biomaterial properties such as biocompatibility, heat response, non-toxicity, mechanical properties, physical properties, wear, and corrosion, as well as biomaterial properties such surfaces that are antibacterial, nanostructured materials, and biofilm disrupting compounds, are all being investigated. It is technically possible to stop the spread of implant infection. Biomaterial ; Biocompatible material ; Nanotechnology ; Biomedical engineering ; Biocompatibility ; Tissue engineering ; Materials science ; Engineering Electrospun Nanofibers in Biomedical Applications ; Bone Tissue Engineering Materials ; 3D Printing in Biomedical Research
Authors: Yanting Shi | Yutao Zou | M. Shahnawaz Khan | Mengge Zhang | Yan Jiang | Xiaohua Zheng | Weiqi Wang | Zhigang Xie
Source: Journal of Materials Chemistry C (article, 2023-01-01)
Field: Chemistry — Inorganic Chemistry

Metal–organic framework-derived photoelectrochemical sensors: structural design and biosensing technology Metal–organic frameworks (MOFs) take on highly ordered self-assembled structures and have gained much attention due to their intriguing structural features and enormous applications. Materials science ; Metal-organic framework ; Nanotechnology ; Biosensor ; Metal ; Metallurgy ; Organic chemistry ; Chemistry Metal-Organic Frameworks: Synthesis and Applications ; Advanced Nanomaterials in Catalysis ; Advanced biosensing and bioanalysis techniques
Authors: Sapana Jadoun
Source: Biomedical Materials & Devices (article, 2023-07-06)
Field: Materials Science — Polymers and Plastics

Synthesis, Mechanism, and Applications of Self-healing Materials Self-healing ; Mechanism (biology) ; Self-healing material ; Nanotechnology ; Wound healing ; Computer science ; Materials science ; Construction engineering ; Engineering ; Medicine ; Alternative medicine ; Surgery Polymer composites and self-healing ; Corrosion Behavior and Inhibition ; Electrospun Nanofibers in Biomedical Applications
Authors: Efthymios T. Poursaitidis | Petros L. Gkizis | Ierasia Triandafillidi | Christoforos G. Kokotos
Source: Chemical Science (article, 2023-12-18)
Field: Chemistry — Organic Chemistry

Organocatalytic activation of hydrogen peroxide: towards green and sustainable oxidations The advent of organocatalysis provided an additional option in every researcher's arsenal, towards the development of elegant and sustainable protocols for various organic transformations. Oxidation reactions are considered to be key in organic synthesis since oxygenated functionalities appear in many natural products. Hydrogen peroxide is categorized as a green oxidant, since its only by-product is water, offering novel opportunities for the development of green and sustainable protocols. In this review article, we intend to present recent developments in the field of the organocatalytic activation of hydrogen peroxide, providing useful insight into the applied oxidative protocols. At the same time, we will present some interesting mechanistic studies, providing information on the oxygen transfer processes. Hydrogen peroxide ; Organocatalysis ; Chemistry ; Green chemistry ; Organic synthesis ; Catalysis ; Combinatorial chemistry ; Biochemical engineering ; Natural product ; Computer science ; Organic chemistry ; Enantioselective synthesis ; Reaction mechanism ; Engineering Chemical Synthesis and Reactions ; Asymmetric Synthesis and Catalysis ; Oxidative Organic Chemistry Reactions
Authors: Chima V. Maduka | Mohammed Alhaj | Evran Ural | Oluwatosin M. Habeeb | Maxwell M. Kuhnert | Kylie Smith | Ashley V. Makela | Hunter Pope | Shoue Chen | Jeremy M.L. Hix | Christiane L. Mallett | Seock‐Jin Chung | Maxwell Hakun | Anthony Tundo | Kurt R. Zinn | Kurt D. Hankenson | Stuart B. Goodman | Ramáni Narayan | Christopher H. Contag
Source: Advanced Science (article, 2023-09-22)
Field: Materials Science — Biomaterials

Polylactide Degradation Activates Immune Cells by Metabolic Reprogramming Polylactide (PLA) is the most widely utilized biopolymer in medicine. However, chronic inflammation and excessive fibrosis resulting from its degradation remain significant obstacles to extended clinical use. Immune cell activation has been correlated to the acidity of breakdown products, yet methods to neutralize the pH have not significantly reduced adverse responses. Using a bioenergetic model, delayed cellular changes were observed that are not apparent in the short-term. Amorphous and semi-crystalline PLA degradation products, including monomeric l-lactic acid, mechanistically remodel metabolism in cells leading to a reactive immune microenvironment characterized by elevated proinflammatory cytokines. Selective inhibition of metabolic reprogramming and altered bioenergetics both reduce these undesirable high cytokine levels and stimulate anti-inflammatory signals. The results present a new biocompatibility paradigm by identifying metabolism as a target for immunomodulation to increase tolerance to biomaterials, ensuring safe clinical application of PLA-based implants for soft- and hard-tissue regeneration, and advancing nanomedicine and drug delivery. Biocompatibility ; Reprogramming ; Proinflammatory cytokine ; Immune system ; Bioenergetics ; Chemistry ; Inflammation ; Cytokine ; Cell biology ; Regenerative medicine ; Cell ; Biochemistry ; Biology ; Immunology ; Mitochondrion biodegradable polymer synthesis and properties ; Graphene and Nanomaterials Applications ; 3D Printing in Biomedical Research
Authors: Maria P. Nikolova | Payal B. Joshi | Murthy Chavali
Source: Pharmaceutics (review, 2023-06-03)
Field: Materials Science — Materials Chemistry

Updates on Biogenic Metallic and Metal Oxide Nanoparticles: Therapy, Drug Delivery and Cytotoxicity The ambition to combat the issues affecting the environment and human health triggers the development of biosynthesis that incorporates the production of natural compounds by living organisms via eco-friendly nano assembly. Biosynthesized nanoparticles (NPs) have various pharmaceutical applications, such as tumoricidal, anti-inflammatory, antimicrobials, antiviral, etc. When combined, bio-nanotechnology and drug delivery give rise to the development of various pharmaceutics with site-specific biomedical applications. In this review, we have attempted to summarize in brief the types of renewable biological systems used for the biosynthesis of metallic and metal oxide NPs and the vital contribution of biogenic NPs as pharmaceutics and drug carriers simultaneously. The biosystem used for nano assembly further affects the morphology, size, shape, and structure of the produced nanomaterial. The toxicity of the biogenic NPs, because of their pharmacokinetic behavior in vitro and in vivo, is also discussed, together with some recent achievements towards enhanced biocompatibility, bioavailability, and reduced side effects. Because of the large biodiversity, the potential biomedical application of metal NPs produced via natural extracts in biogenic nanomedicine is yet to be explored. Pharmaceutics ; Biocompatibility ; Drug delivery ; Nanotechnology ; Nanomedicine ; Nanomaterials ; Chemistry ; Bioavailability ; Drug ; Human health ; Cytotoxicity ; Nanoparticle ; Pharmacology ; Materials science ; In vitro ; Biochemistry ; Biology ; Medicine ; Organic chemistry Nanoparticles: synthesis and applications ; Nanoparticle-Based Drug Delivery ; Graphene and Nanomaterials Applications
Authors: Nur Jalal Mondal | Rahul Sonkar | Bitopan Boro | Mritunjoy Prasad Ghosh | Devasish Chowdhury
Source: Nanoscale Advances (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Nanocrystalline Ni–Zn spinel ferrites: size-dependent physical, photocatalytic and antioxidant properties The physical properties of nanomagnetic particles are expected to be highly dependent on their size. In this study, besides the promising applications of nanocrystalline Ni-Zn spinel ferrites in the area of photocatalysis and free radical scavenging, we present a detailed study with appropriate scientific explanations on the role of size change in modifying and tuning the microstructural, optical and magnetic properties. Three nanostructured Zn<sub>0.3</sub>Ni<sub>0.7</sub>Fe<sub>2</sub>O<sub>4</sub> samples of different particle sizes were prepared <i>via</i> the chemical co-precipitation method. Crystallographic phase purity and formation of the spinel cubic phase for all the samples were tested by X-ray diffraction studies. The magnetic properties of the as-synthesized ferrite nanoparticles have been examined thoroughly at 5 K and 300 K. Emergence of superparamagnetic behavior has been observed for the sample with the smallest size ferrite nanoparticles (ZNF-1). The photocatalytic efficiency of all the nanocatalysts was tested on methylene blue (MB) dye and the smallest sized nanocatalyst (ZNF-1) was identified as the most efficient catalyst in degrading MB dye under light illumination. The degradation efficiency was found to decrease with increasing mean particle size of the prepared samples. The antioxidant properties of the prepared ferrite samples were also studied. Here, too, the ZNF-1 sample with the smallest sized nanoparticles exhibited maximum scavenging of free radicals compared to other samples. Hence, the present study clearly demonstrates that smaller-sized Ni-Zn spinel ferrites are efficient materials for tuning the physical properties as well as for use in photocatalytic and antioxidant applications. Spinel ; Nanocrystalline material ; Materials science ; Photocatalysis ; Particle size ; Nanoparticle ; Superparamagnetism ; Chemical engineering ; Ferrite (magnet) ; Nanotechnology ; Analytical Chemistry (journal) ; Metallurgy ; Magnetization ; Catalysis ; Chemistry ; Composite material ; Organic chemistry Magnetic Properties and Synthesis of Ferrites ; Copper-based nanomaterials and applications ; Advancements in Battery Materials
Authors: Srinivasan Natarajan | Krishna Manna
Source: ACS Organic & Inorganic Au (article, 2023-11-11)
Field: Chemistry — Inorganic Chemistry

Bifunctional MOFs in Heterogeneous Catalysis The ever-increasing landscape of heterogeneous catalysis, pure and applied, utilizes many different catalysts. Academic insights along with many industrial adaptations paved the way for the growth. In designing a catalyst, it is desirable to have <i>a priori</i> knowledge of what structure needs to be targeted to help in achieving the goal. When focusing on catalysis, one needs to cope with a vast corpus of knowledge and information. The overwhelming desire to exploit catalysis toward commercial ends is irresistible. In today's world, one of the requirements of developing a new catalyst is to address the environmental concerns. The well-established heterogeneous catalysts have microporous structures (<25 Å), which find use in many industrial processes. The metal-organic framework (MOF) compounds, being pursued vigorously during the last two decades, have similar microporosity with well-defined pores and channels. The MOFs possess large surface area and assemble to delicate structural and compositional variations either during the preparation or through postsynthetic modifications (PSMs). The MOFs, in fact, offer excellent scope as simple Lewis acidic, Brönsted acidic, Lewis basic, and more importantly bifunctional (acidic as well as basic) agents for carrying out catalysis. The many advances that happened over the years in biology helped in the design of many good biocatalysts. The tools and techniques (advanced preparative approaches coupled with computational insights), on the other hand, have helped in generating interesting and good inorganic catalysts. In this review, the recent advances in bifunctional catalysis employing MOFs are presented. In doing so, we have concentrated on the developments that happened during the past decade or so. Bifunctional ; Catalysis ; Chemistry ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Catalytic Processes in Materials Science ; Catalysis and Hydrodesulfurization Studies
Authors: Nada Elmerhi | Khadega A. Al-Maqdi | Khawlah Athamneh | Abdul Khayum Mohammed | Tina Škorjanc | Felipe Gándara | Jésus Raya | Simon Pascal | Olivier Siri | Ali Trabolsi | Iltaf Shah | Dinesh Shetty | S. M. Ashraf
Source: Journal of Hazardous Materials (article, 2023-08-09)
Field: Materials Science — Materials Chemistry

Enzyme-immobilized hierarchically porous covalent organic framework biocomposite for catalytic degradation of broad-range emerging pollutants in water Efficient enzyme immobilization is crucial for the successful commercialization of large-scale enzymatic water treatment. However, issues such as lack of high enzyme loading coupled with enzyme leaching present challenges for the widespread adoption of immobilized enzyme systems. The present study describes the development and bioremediation application of an enzyme biocomposite employing a cationic macrocycle-based covalent organic framework (COF) with hierarchical porosity for the immobilization of horseradish peroxidase (HRP). The intrinsic hierarchical porous features of the azacalix[4]arene-based COF (ACA-COF) allowed for a maximum HRP loading capacity of 0.76 mg/mg COF with low enzyme leaching (<5.0 %). The biocomposite, HRP@ACA-COF, exhibited exceptional thermal stability (∼200 % higher relative activity than the free enzyme), and maintained ∼60 % enzyme activity after five cycles. LCMSMS analyses confirmed that the HRP@ACA-COF system was able to achieve > 99 % degradation of seven diverse types of emerging pollutants (2-mercaptobenzothiazole, paracetamol, caffeic acid, methylparaben, furosemide, sulfamethoxazole, and salicylic acid)in under an hour. The described enzyme-COF system offers promise for efficient wastewater bioremediation applications. Biocomposite ; Chemistry ; Immobilized enzyme ; Covalent organic framework ; Bioremediation ; Horseradish peroxidase ; Enzyme assay ; Leaching (pedology) ; Chromatography ; Chemical engineering ; Covalent bond ; Organic chemistry ; Enzyme ; Materials science ; Contamination Covalent Organic Framework Applications ; Nanomaterials for catalytic reactions ; Electrochemical sensors and biosensors
Authors: Tanveer A. Tabish | Mark J. Crabtree | Helen Townley | Paul G. Winyard | Craig A. Lygate
Source: JACC Basic to Translational Science (review, 2023-10-18)
Field: Materials Science — Materials Chemistry

Nitric Oxide Releasing Nanomaterials for Cardiovascular Applications A central paradigm of cardiovascular homeostasis is that impaired nitric oxide (NO) bioavailability results in a wide array of cardiovascular dysfunction including incompetent endothelium-dependent vasodilatation, thrombosis, vascular inflammation, and proliferation of the intima. Over the course of more than a century, NO donating formulations such as organic nitrates and nitrites have remained a cornerstone of treatment for patients with cardiovascular diseases. These donors primarily produce NO in the circulation and are not targeted to specific (sub)cellular sites of action. However, safe, and therapeutic levels of NO require delivery of the right amount to a precise location at the right time. To achieve these aims, several recent strategies aimed at therapeutically generating or releasing NO in living systems have shown that polymeric and inorganic (silica, gold) nanoparticles and nanoscale metal-organic frameworks could either generate NO endogenously by the catalytic decomposition of endogenous NO substrates or can store and release therapeutically relevant amounts of NO gas. NO-releasing nanomaterials have been developed for vascular implants (such as stents and grafts) to target atherosclerosis, hypertension, myocardial ischemia-reperfusion injury, and cardiac tissue engineering. In this review, we discuss the advances in design and development of novel NO-releasing nanomaterials for cardiovascular therapeutics and critically examine the therapeutic potential of these nanoplatforms to modulate cellular metabolism, to regulate vascular tone, inhibit platelet aggregation, and limit proliferation of vascular smooth muscle with minimal toxic effects. Nitric oxide ; Medicine ; Vascular smooth muscle ; Inflammation ; Vasodilation ; Pharmacology ; Cardiology ; Internal medicine ; Smooth muscle Advanced Nanomaterials in Catalysis ; Nanoplatforms for cancer theranostics ; Nitric Oxide and Endothelin Effects
Authors: Ricky Dwi Septianto | Retno Miranti | Tomoka Kikitsu | Takaaki Hikima | Daisuke Hashizume | Nobuhiro Matsushita | Yoshihiro Iwasa | Satria Zulkarnaen Bisri
Source: Nature Communications (article, 2023-05-26)
Field: Materials Science — Materials Chemistry

Enabling metallic behaviour in two-dimensional superlattice of semiconductor colloidal quantum dots Semiconducting colloidal quantum dots and their assemblies exhibit superior optical properties owing to the quantum confinement effect. Thus, they are attracting tremendous interest from fundamental research to commercial applications. However, the electrical conducting properties remain detrimental predominantly due to the orientational disorder of quantum dots in the assembly. Here we report high conductivity and the consequent metallic behaviour of semiconducting colloidal quantum dots of lead sulphide. Precise facet orientation control to forming highly-ordered quasi-2-dimensional epitaxially-connected quantum dot superlattices is vital for high conductivity. The intrinsically high mobility over 10 cm<sup>2</sup> V<sup>-1</sup> s<sup>-1</sup> and temperature-independent behaviour proved the high potential of semiconductor quantum dots for electrical conducting properties. Furthermore, the continuously tunable subband filling will enable quantum dot superlattices to be a future platform for emerging physical properties investigations, such as strongly correlated and topological states, as demonstrated in the moiré superlattices of twisted bilayer graphene. Superlattice ; Quantum dot ; Materials science ; Semiconductor ; Condensed matter physics ; Graphene ; Nanotechnology ; Quantum ; Optoelectronics ; Physics ; Quantum mechanics Quantum Dots Synthesis And Properties ; Chalcogenide Semiconductor Thin Films ; Nanocluster Synthesis and Applications