jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Angel Gonzalez-Valero | Audrey G. Reeves | Annika C. S. Page | Patrick J. Moon | E. F. Miller | Katia Coulonval | Steven W. M. Crossley | Xiao Xie | Dan He | Patricia Z. Musacchio | Alec H. Christian | Jeffrey M. McKenna | Richard A. Lewis | Eric Fang | Dustin Dovala | Yipin Lu | Lynn M. McGregor | Markus Schirle | John A. Tallarico | Pierre P. Roger | F. Dean Toste | Christopher J. Chang
Source: Journal of the American Chemical Society (article, 2022-12-09)
Field: Chemistry — Organic Chemistry

An Activity-Based Oxaziridine Platform for Identifying and Developing Covalent Ligands for Functional Allosteric Methionine Sites: Redox-Dependent Inhibition of Cyclin-Dependent Kinase 4 Activity-based protein profiling (ABPP) is a versatile strategy for identifying and characterizing functional protein sites and compounds for therapeutic development. However, the vast majority of ABPP methods for covalent drug discovery target highly nucleophilic amino acids such as cysteine or lysine. Here, we report a methionine-directed ABPP platform using Redox-Activated Chemical Tagging (ReACT), which leverages a biomimetic oxidative ligation strategy for selective methionine modification. Application of ReACT to oncoprotein cyclin-dependent kinase 4 (CDK4) as a representative high-value drug target identified three new ligandable methionine sites. We then synthesized a methionine-targeting covalent ligand library bearing a diverse array of heterocyclic, heteroatom, and stereochemically rich substituents. ABPP screening of this focused library identified 1oxF11 as a covalent modifier of CDK4 at an allosteric M169 site. This compound inhibited kinase activity in a dose-dependent manner on purified protein and in breast cancer cells. Further investigation of 1oxF11 found prominent cation-π and H-bonding interactions stabilizing the binding of this fragment at the M169 site. Quantitative mass-spectrometry studies validated 1oxF11 ligation of CDK4 in breast cancer cell lysates. Further biochemical analyses revealed cross-talk between M169 oxidation and T172 phosphorylation, where M169 oxidation prevented phosphorylation of the activating T172 site on CDK4 and blocked cell cycle progression. By identifying a new mechanism for allosteric methionine redox regulation on CDK4 and developing a unique modality for its therapeutic intervention, this work showcases a generalizable platform that provides a starting point for engaging in broader chemoproteomics and protein ligand discovery efforts to find and target previously undruggable methionine sites. Chemistry ; Allosteric regulation ; Biochemistry ; Methionine ; Affinity label ; Cysteine ; Enzyme ; Amino acid Click Chemistry and Applications ; Ubiquitin and proteasome pathways ; Protein Degradation and Inhibitors
Authors: Amjad Hameed | Touseef Ur Rehman | Zulfiqar Ahmad Rehan | Razia Noreen | Sarosh Iqbal | Shaheera Batool | Muhammad Abdul Qayyum | Toheed Ahmed | Tahir Farooq
Source: Frontiers in Materials (article, 2022-11-25)
Field: Materials Science — Biomaterials

Development of polymeric nanofibers blended with extract of neem (Azadirachta indica), for potential biomedical applications In recent years, electrospinning has emerged as a promising technique for the preparation of nanofibers with unique properties like flexibility, high porosity and high surface area. In the context of nanodelivery systems, polymer-based nanofibers have become promising carriers of drugs and bioactive compounds ensuring their sustained release and targeted delivery. In this study, neem extract-loaded nanofibers were developed as sustained delivery systems using the electrospinning method. The chitosan, alginate and polyethylene oxide were used as the polymeric matrix for loading of aqueous extract of neem leaves. The prepared nanofibers NF1, NF2 and NF3 carrying 2%, 4% and 6% extract respectively were characterized using SEM, FTIR, XRD and TGA. Further, the as-prepared nanocomposites exhibited a high degree of swelling and dual-phase release of phytoconstituents. Moreover, the developed controlled delivery systems were tested for antifungal and antioxidant potential. Importantly, the bioactivities of the prepared nanofibers could be improved further by using organic extracts which are generally enriched with phytoconstituents. Herein, we selected biodegradable and mucoadhesive biopolymers and an aqueous extract of neem for the development of controlled-delivery nanofibers by electrospinning through a sustainable and cleaner production process. Thus, the prepared biocompatible nanofibrous systems with biphasic release profile could be employed for biomedical applications including wound dressing, soft tissue scaffolds and as transdermal carriers. Nanofiber ; Electrospinning ; Materials science ; Chitosan ; Transdermal ; Controlled release ; Context (archaeology) ; Nanocomposite ; Aqueous solution ; Chemical engineering ; Polymer ; Nanotechnology ; Chemistry ; Composite material ; Organic chemistry Electrospun Nanofibers in Biomedical Applications ; Natural Fiber Reinforced Composites ; Nanocomposite Films for Food Packaging
Authors: В. И. Салоутин | Yulia O. Edilova | Yulia S. Kudyakova | Yanina V. Burgart | Денис Н. Бажин
Source: Molecules (review, 2022-11-15)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Heterometallic Molecular Architectures Based on Fluorinated β-Diketone Ligands This review summarizes the data on the synthesis of coordination compounds containing two or more different metal ions based on fluorinated β-diketonates. Heterometallic systems are of high interest in terms of their potential use in catalysis, medicine and diagnostics, as well as in the development of effective sensor devices and functional materials. Having a rich history in coordination chemistry, fluorinated β-diketones are well-known ligands generating a wide variety of heterometallic complexes. In this context, we focused on both the synthetic approaches to β-dicarbonyl ligands with additional coordination centers and their possible transformations in complexation reactions. The review describes bi- and polynuclear structures in which β-diketones are the key building blocks in the formation of a heterometallic framework, including the examples of both homo- and heteroleptic complexes. Context (archaeology) ; Combinatorial chemistry ; Coordination complex ; Chemistry ; Metal ions in aqueous solution ; Catalysis ; Nanotechnology ; Metal ; Materials science ; Organic chemistry Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes ; Organometallic Complex Synthesis and Catalysis
Authors: Andy Guzmán Rodríguez | Marquiza Sablón Carrazana | Chrislayne Rodríguez Tanty | Martijn J. A. Malessy | Gastón Fuentes | Luis J. Cruz
Source: Cancers (review, 2022-12-20)
Field: Materials Science — Biomaterials

Smart Polymeric Micelles for Anticancer Hydrophobic Drugs Cancer has become one of the deadliest diseases in our society. Surgery accompanied by subsequent chemotherapy is the treatment most used to prolong or save the patient's life. Still, it carries secondary risks such as infections and thrombosis and causes cytotoxic effects in healthy tissues. Using nanocarriers such as smart polymer micelles is a promising alternative to avoid or minimize these problems. These nanostructured systems will be able to encapsulate hydrophilic and hydrophobic drugs through modified copolymers with various functional groups such as carboxyls, amines, hydroxyls, etc. The release of the drug occurs due to the structural degradation of these copolymers when they are subjected to endogenous (pH, redox reactions, and enzymatic activity) and exogenous (temperature, ultrasound, light, magnetic and electric field) stimuli. We did a systematic review of the efficacy of smart polymeric micelles as nanocarriers for anticancer drugs (doxorubicin, paclitaxel, docetaxel, lapatinib, cisplatin, adriamycin, and curcumin). For this reason, we evaluate the influence of the synthesis methods and the physicochemical properties of these systems that subsequently allow an effective encapsulation and release of the drug. On the other hand, we demonstrate how computational chemistry will enable us to guide and optimize the design of these micelles to carry out better experimental work. Nanocarriers ; Micelle ; Chemistry ; Docetaxel ; Drug ; Doxorubicin ; Paclitaxel ; Anticancer drug ; Combinatorial chemistry ; Drug delivery ; Nanotechnology ; Materials science ; Pharmacology ; Organic chemistry ; Chemotherapy ; Medicine ; Aqueous solution ; Surgery Nanoparticle-Based Drug Delivery ; Supramolecular Chemistry and Complexes ; Porphyrin and Phthalocyanine Chemistry
Authors: Tian Shi | Jingsong Liang | Xuewu Li | Chuanwei Zhang | Hejie Yang
Source: Polymers (article, 2022-10-25)
Field: Materials Science — Surfaces, Coatings and Films

Improving the Corrosion Resistance of Aluminum Alloy by Creating a Superhydrophobic Surface Structure through a Two-Step Process of Etching Followed by Polymer Modification A multifunctional aviation aluminum alloy with good superhydrophobicity and corrosion resistance was prepared by a two-step process of etching followed by polymer modification. Meanwhile, micro- and nanostructures formed on the processed sample. Compared with bare sample, the static liquid contact angle on the as-prepared sample was increased by 100.8°. Further polarization tests showed that the corrosion potential of such a sample increased, and the corrosion current density decreased obviously, thus suggesting that the corrosion resistance of the modified sample was significantly improved. The same conclusion was confirmed by subsequent impedance testing. The work is of great economic value and practical significance to enhance the corrosion resistance of aviation actuator materials and also lays a foundation for future hydrophobic application research in aeronautical engineering. Corrosion ; Materials science ; Contact angle ; Alloy ; Aluminium ; Surface modification ; Metallurgy ; Composite material ; Polarization (electrochemistry) ; Polymer ; Etching (microfabrication) ; Chemical engineering ; Layer (electronics) Surface Modification and Superhydrophobicity ; Aerosol Filtration and Electrostatic Precipitation ; Icing and De-icing Technologies
Authors: Seyyed Amir Siadati | Solmaz Rezazadeh
Source: Scientiae Radices (article, 2022-11-18)
Field: Chemistry — Organic Chemistry

The extraordinary gravity of three atom 4π-components and 1,3-dienes to C20-nXn fullerenes; a new gate to the future of Nano technology A quick glance to the adsorption, sensing, and energy storage abilities of C20 fullerene and its derivatives indicate that this small carbon cluster may have extraordinary properties which would make it a key part of the future of Nano actuators and Nano machines. For example, in the case of the gravity of three atom 4π-components (TACs) to these carbon cages, it should be noted that; the rate constants (K)s of the reaction of C20 fullerene with 1,3-butadiene (Diels-Alder (DA) process), and with 2-furan nitrile oxide ([3+2] cycloaddition (32CA process)) are 2.51(1011) M-1 s-1, and 1.4(107)M-1 s-1, respectively. However, the rate constant of the 32CAreaction between norbornadiene and 3,4-dihydro isoquinoline-N-oxide is about 2.56(10-5) M-1 s-1 (both by DFT and by experimental results). This simple comparison could show the extraordinary gravity of some TACs and dienes to C20 fullerenes. Fullerene ; Cycloaddition ; Oxide ; Adsorption ; Cluster (spacecraft) ; Furan ; Nano- ; Atom (system on chip) ; Chemistry ; Computational chemistry ; Materials science ; Physical chemistry ; Nanotechnology ; Organic chemistry Fullerene Chemistry and Applications ; Carbon Nanotubes in Composites ; Boron and Carbon Nanomaterials Research
Authors: Binodhya Wijerathne | Ting Liao | Kostya Ostrikov | Ziqi Sun
Source: Small Structures (article, 2022-05-13)
Field: Materials Science — Biomaterials

Bioinspired Robust Mechanical Properties for Advanced Materials Nature is a substantial repository for various kinds of aquatic, terrestrial, and wind‐borne plants and animals adapting extensively to sustain life on earth's different environmental conditions. The organisms or structures of these natural creatures possess extraordinary properties or functionalities through well‐organizing usually weak biopolymers and bioinorganic structures, which provide good examples to emulate their mechanical and structural characteristics in materials innovations and discoveries. This review collectively investigates the studies of the structures and mechanical properties of some representative fauna and flora with robust mechanical properties and the corresponding bioinspired materials with mimicking structures and mechanical properties. By learning from the natural structures with robust mechanical properties, bioinspired materials and composites with superior mechanical performance to the constituent materials have been designed and fabricated. Via this study, there is hope to draw some principles for designing innovative materials with extraordinary properties from existing common materials by learning from nature. It is expected that the understanding of the extraordinary natural mechanical properties and the robust bioinspired materials can provide some insights into the design of novel materials and composites. Creatures ; Natural materials ; Biomimetic materials ; Biomimetics ; Soft materials ; Nanotechnology ; Materials science ; Natural (archaeology) ; Smart material ; Biochemical engineering ; Computer science ; Engineering ; Polymer science ; Geology Calcium Carbonate Crystallization and Inhibition ; Bone Tissue Engineering Materials ; Silk-based biomaterials and applications
Authors: Daljeet Singh Dhanjal | Parul Mehra | Sonali Bhardwaj | Reena Singh | Parvarish Sharma | Eugenie Nepovimová | Chirag Chopra | Kamil Kuča
Source: International Journal of Nanomedicine (review, 2022-06-01)
Field: Materials Science — Materials Chemistry

Mycology-Nanotechnology Interface: Applications in Medicine and Cosmetology Abstract: In today’s time, nanotechnology is being utilized to develop efficient products in the cosmetic and pharmaceutical industries. The application of nanotechnology in transforming bioactive material into nanoscale products substantially improves their biocompatibility and enhances their effectiveness, even when used in lower quantities. There is a significant global market potential for these nanoparticles because of which research teams around the world are interested in the advancements in nanotechnology. These recent advances have shown that fungi can synthesize metallic nanoparticles via extra- and intracellular mechanisms. Moreover, the chemical and physical properties of novel metallic nanoparticles synthesised by fungi are improved by regulating the surface chemistry, size, and surface morphology of the nanoparticles. Compared to chemical synthesis, the green synthesis of nanoparticles offers a safe and sustainable approach for developing nanoparticles. Biosynthesised nanoparticles can potentially enhance the bioactivities of different cellular fractions, such as plant extracts, fungal extracts, and metabolites. The nanoparticles synthesised by fungi offer a wide range of applications. Recently, the biosynthesis of nanoparticles using fungi has become popular, and various ways are being explored to maximize nanoparticles synthesis. This manuscript reviews the characteristics and applications of the nanoparticles synthesised using the different taxa of fungi. The key focus is given to the applications of these nanoparticles in medicine and cosmetology. Keywords: fungi, biological application, biosynthesis, nanoparticles, nanotechnology Cosmetology ; Nanotechnology ; Materials science ; Interface (matter) ; Medicine ; Art Nanoparticles: synthesis and applications ; Nanotechnology research and applications ; Graphene and Nanomaterials Applications
Authors: Pejman Honarmandi | Vahid Attari | Raymundo Arróyave
Source: Computational Materials Science (article, 2022-04-21)
Field: Materials Science — Materials Chemistry

Accelerated materials design using batch Bayesian optimization: A case study for solving the inverse problem from materials microstructure to process specification Microstructure ; Process (computing) ; Computer science ; Inverse ; Inverse problem ; Bayesian optimization ; Mathematical optimization ; Bayesian probability ; Algorithm ; Mathematics ; Materials science ; Artificial intelligence ; Geometry Machine Learning in Materials Science ; Advanced Multi-Objective Optimization Algorithms ; Crystallization and Solubility Studies
Authors: Jeevithan Elango | Artiom Lijnev | Camilo Zamora‐Ledezma | Frank Alexis | Wenhui Wu | José Manuel Granero Marín | José Eduardo Maté Sánchez de Val
Source: Process Biochemistry (article, 2022-12-19)
Field: Materials Science — Biomaterials

The relationship of rheological properties and the performance of silk fibroin hydrogels in tissue engineering application Fibroin ; Self-healing hydrogels ; SILK ; Tissue engineering ; Materials science ; Biocompatibility ; Rheology ; Biomaterial ; Regeneration (biology) ; Viscoelasticity ; Polymer science ; Biomedical engineering ; Nanotechnology ; Composite material ; Polymer chemistry ; Medicine Silk-based biomaterials and applications ; Electrospun Nanofibers in Biomedical Applications ; Tendon Structure and Treatment
Authors: Zohar Eyal | Rachael Deis | Neta Varsano | Nili Dezorella | Katya Rechav | Lothar Houben | Dvir Gur
Source: Journal of the American Chemical Society (article, 2022-12-05)
Field: Materials Science — Biomaterials

Plate-like Guanine Biocrystals Form via Templated Nucleation of Crystal Leaflets on Preassembled Scaffolds Controlling the morphology of crystalline materials is challenging, as crystals have a strong tendency toward thermodynamically stable structures. Yet, organisms form crystals with distinct morphologies, such as the plate-like guanine crystals produced by many terrestrial and aquatic species for light manipulation. Regulation of crystal morphogenesis was hypothesized to entail physical growth restriction by the surrounding membrane, combined with fine-tuned interactions between organic molecules and the growing crystal. Using cryo-electron tomography of developing zebrafish larvae, we found that guanine crystals form via templated nucleation of thin leaflets on preassembled scaffolds made of 20-nm-thick amyloid fibers. These leaflets then merge and coalesce into a single plate-like crystal. Our findings shed light on the biological regulation of crystal morphogenesis, which determines their optical properties. Nucleation ; Chemistry ; Guanine ; Crystal (programming language) ; Crystallography ; Morphogenesis ; Merge (version control) ; Biophysics ; Crystallization ; Crystal growth ; Nanotechnology ; Materials science ; Biochemistry ; Nucleotide ; Organic chemistry Calcium Carbonate Crystallization and Inhibition ; Paleontology and Stratigraphy of Fossils ; Crystallization and Solubility Studies
Authors: Estefanía Bello‐Jurado | Daniel Schwalbe‐Koda | Mathias Nero | Cecilia Paris | Toni Uusimäki | Yuriy Román‐Leshkov | Avelino Corma | Tom Willhammar | Rafael Gómez‐Bombarelli | Manuel Moliner
Source: Angewandte Chemie International Edition (article, 2022-05-04)
Field: Materials Science — Materials Chemistry

Tunable CHA/AEI Zeolite Intergrowths with A Priori Biselective Organic Structure‐Directing Agents: Controlling Enrichment and Implications for Selective Catalytic Reduction of NOx A novel ab initio methodology based on high-throughput simulations has permitted designing unique biselective organic structure-directing agents (OSDAs) that allow the efficient synthesis of CHA/AEI zeolite intergrowth materials with controlled phase compositions. Distinctive local crystallographic ordering of the CHA/AEI intergrowths was revealed at the nanoscale level using integrated differential phase contrast scanning transmission electron microscopy (iDPC STEM). These novel CHA/AEI materials have been tested for the selective catalytic reduction (SCR) of NOx, presenting an outstanding catalytic performance and hydrothermal stability, even surpassing the performance of the well-established commercial CHA-type catalyst. This methodology opens the possibility for synthetizing new zeolite intergrowths with more complex structures and unique catalytic properties. Zeolite ; Catalysis ; NOx ; Hydrothermal circulation ; Selective catalytic reduction ; Transmission electron microscopy ; Chemical engineering ; Materials science ; Phase (matter) ; Chemistry ; Nanotechnology ; Organic chemistry Catalytic Processes in Materials Science ; Zeolite Catalysis and Synthesis ; Mesoporous Materials and Catalysis
Authors: Zitong Wu | Wenji Wang | Haodong Guo | Guorui Gao | Haizhou Huang | Mingxin Chang
Source: Nature Communications (article, 2022-06-10)
Field: Chemistry — Inorganic Chemistry

Iridium-catalyzed direct asymmetric reductive amination utilizing primary alkyl amines as the N-sources Direct asymmetric reductive amination is one of the most efficient methods for the construction of chiral amines, in which the scope of the applicable amine coupling partners remains a significant challenge. In this study we describe primary alkyl amines effectively serve as the N-sources in direct asymmetric reductive amination catalyzed by the iridium precursor and sterically tunable chiral phosphoramidite ligands. The density functional theory studies of the reaction mechanism imply the alkyl amine substrates serve as a ligand of iridium strengthened by a (N)H-O(P) hydrogen-bonding attraction, and the hydride addition occurs via an outer-sphere transition state, in which the Cl-H H-bonding plays an important role. Through this concise procedure, cinacalcet, tecalcet, fendiline and many other related chiral amines have been synthesized in one single step with high yields and excellent enantioselectivity. Reductive amination ; Iridium ; Primary (astronomy) ; Alkyl ; Catalysis ; Amination ; Chemistry ; Combinatorial chemistry ; Organic chemistry ; Physics Asymmetric Hydrogenation and Catalysis ; Chemical Synthesis and Analysis ; Catalytic C–H Functionalization Methods
Authors: Magdalena Dudek | Marcin Szalkowski | Małgorzata Misiak | Maciej Ćwierzona | Artiom Skripka | Zuzanna Korczak | Dawid Piątkowski | Piotr Woźniak | Radosław Lisiecki | Philippe Goldner | Sebastian Maćkowski | Emory M. Chan | P. James Schuck | Artur Bednarkiewicz
Source: Advanced Optical Materials (article, 2022-07-13)
Field: Materials Science — Materials Chemistry

Size‐Dependent Photon Avalanching in Tm<sup>3+</sup> Doped LiYF<sub>4</sub> Nano, Micro, and Bulk Crystals Abstract Photon avalanche (PA) is a highly nonlinear mode of upconversion that is characterized by 100–1000‐fold increase in luminescence intensity upon minute increments of pumping power. The practical realization of numerous possible nano‐bio‐technology applications utilizing the PA phenomenon will require information on its susceptibility to the material volume and surface. Here, these parameters are investigated via experimental and theoretical PA. The two‐color, highly nonlinear PA emission at 475 and 800 nm is clearly observed in bulk single crystal, individual microcrystals, and ensembles of colloidal core and core–shell nanoparticles of LiYF 4 host doped with either 3 or 8% of thulium ions. The properties of PA emission, such as PA nonlinearity, PA gain, PA intensity, and luminescence kinetics in these materials show dependence on crystal volume and surface quenching. Theoretical simulations provide understanding of key physical processes that influence PA performance. Moreover, photon avalanche single beam super‐resolution imaging is realized for the first time in 3% Tm 3+ doped LiYF 4 core–shell nanoparticles. The obtained insights and predictions form a solid background for further development and applications of new optimized PA materials. Materials science ; Luminescence ; Photon upconversion ; Doping ; Crystal (programming language) ; Nanoparticle ; Ion ; Thulium ; Nanomaterials ; Nanotechnology ; Chemical physics ; Optoelectronics ; Chemistry Luminescence Properties of Advanced Materials ; Luminescence and Fluorescent Materials ; Perovskite Materials and Applications