jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Changliu Wang | Zhenguang Zhao | Reem Ghadir | Dechun Yang | Zhenjia Zhang | Zhe Ding | Yuan Cao | Yuqing Li | Rosi Fassler | Dana Reichmann | Yujie Zhang | Yongli Zhao | Can Liu | Xiaobao Bi | Norman Metanis | Junfeng Zhao
Source: ACS Central Science (article, 2024-08-21)
Field: Chemistry — Organic Chemistry

Peptide and Protein Cysteine Modification Enabled by Hydrosulfuration of Ynamide Efficient functionalization of peptides and proteins has widespread applications in chemical biology and drug discovery. However, the chemoselective and site-selective modification of proteins remains a daunting task. Herein, a highly efficient chemo-, regio-, and stereoselective hydrosulfuration of ynamide was identified as an efficient method for the precise modification of peptides and proteins by uniquely targeting the thiol group of cysteine (Cys) residues. This novel method could be facilely operated in aqueous buffer and was fully compatible with a wide range of proteins, including small model proteins and large full-length antibodies, without compromising their integrity and functions. Importantly, this reaction provides the <i>Z</i>-isomer of the corresponding conjugates exclusively with superior stability, offering a precise approach to peptide and protein therapeutics. The potential application of this method in peptide and protein chemical biology was further exemplified by Cys-bioconjugation with a variety of ynamide-bearing functional molecules such as small molecule drugs, fluorescent/affinity tags, and PEG polymers. It also proved efficient in redox proteomic analysis through Cys-alkenylation. Overall, this study provides a novel bioorthogonal tool for Cys-specific functionalization, which will find broad applications in the synthesis of peptide/protein conjugates. Bioconjugation ; Bioorthogonal chemistry ; Chemistry ; Cysteine ; Combinatorial chemistry ; Peptide ; Small molecule ; Chemical biology ; Conjugate ; Surface modification ; Native chemical ligation ; Chemical modification ; Biochemistry ; Click chemistry ; Enzyme Click Chemistry and Applications ; Chemical Synthesis and Analysis ; Peptidase Inhibition and Analysis
Authors: Ayush Patel | Krishi Patel | Viral Patel | Mithun Singh Rajput | Ravish J. Patel | Amarjitsing Rajput
Source: Future Journal of Pharmaceutical Sciences (article, 2024-01-05)
Field: Materials Science — Biomaterials

Nanocrystals: an emerging paradigm for cancer therapeutics Abstract Background Medical fraternity are continuously pitching toward the development of novel mechanisms to combat the menace of cancer and to enhance the efficacy of prevailing molecules. During the drug development phase, majority of new molecular entity pose a threat due to hydrophobic nature, that compromises its bioavailability upon administration. These suboptimal accumulation and low drug loading hampers the clinical translation in cancer therapy. Main body of abstract Nanotechnology with valuable advantages create possibilities to accelerate the efficacy of treatment. Compared to matrix-based formulations, drug nanocrystals (NCs) with smaller size, high drug loading, high active targeting, extended circulation, great structural stability, tailored dissolution, and being carrier free have sparked a lot of interest in drug delivery. Many hydrophobic drugs were explored as drug NCs such as—doxorubicin, paclitaxel, campothecin and so on. However, premature leakage and clearance by mononuclear phagocytosis system lead to some great obstacles in the clinical applications of drug NCs. Conclusion In the recent years, strategies leading to surface modification are applied to improve uncontrolled drug release and targeting efficiency to tumor cells. The current review sheds light on various properties of drug nanocrystals, brief insights on its fabricating techniques, approaches for tumor targeting with NCs, and their applications in cancer imaging and therapeutics. Drug ; Drug delivery ; Nanotechnology ; Targeted drug delivery ; Cancer ; Paclitaxel ; Cancer therapy ; Cancer treatment ; Medicine ; Nanocarriers ; Pharmacology ; Materials science ; Internal medicine Nanoparticle-Based Drug Delivery ; Nanoplatforms for cancer theranostics ; Graphene and Nanomaterials Applications
Authors: Mingyan Ding | Charles Bell | Michael C. Willis
Source: Angewandte Chemie International Edition (article, 2024-06-26)
Field: Chemistry — Organic Chemistry

The Modular Synthesis of Sulfondiimidoyl Fluorides and their Application to Sulfondiimidamide and Sulfondiimine Synthesis A modular synthesis of sulfondiimidoyl fluorides-the double aza-analogues of sulfonyl fluorides-allowing variation of the carbon and both nitrogen-substituents is reported. The chemistry uses readily available organometallic reagents, commercial sulfinylamines, simple electrophiles, and N-fluorobenzenesulfonimide (NFSI), as the starting materials. The reactions are broad in scope, efficient, and scalable. We show that the sulfondiimidoyl fluoride products can be combined with amines to provide sulfondiimidamides, and with organolithium reagents to provide sulfondiimines, and that reactivity in these transformations can be modulated by variation of the N-substituents. Electrophile ; Chemistry ; Reagent ; Combinatorial chemistry ; Fluoride ; Modular design ; Reactivity (psychology) ; Sulfonyl ; Organic chemistry ; Computer science ; Inorganic chemistry ; Catalysis ; Programming language Synthesis and Catalytic Reactions ; Synthesis of heterocyclic compounds ; Synthesis and Biological Evaluation
Authors: Yu‐An Xiong | Shengshun Duan | Hui-Hui Hu | Jie Yao | Qiang Pan | Tai‐Ting Sha | Wei Xiao | Hao‐Ran Ji | Jun Wu | Yu‐Meng You
Source: Nature Communications (article, 2024-05-25)
Field: Materials Science — Materials Chemistry

Enhancement of phase transition temperature through hydrogen bond modification in molecular ferroelectrics Molecular ferroelectrics are attracting great interest due to their light weight, mechanical flexibility, low cost, ease of processing and environmental friendliness. These advantages make molecular ferroelectrics viable alternatives or supplements to inorganic ceramics and polymer ferroelectrics. It is expected that molecular ferroelectrics with good performance can be fabricated, which in turns calls for effective chemical design strategies in crystal engineering. To achieve so, we propose a hydrogen bond modification method by introducing the hydroxyl group, and successfully boost the phase transition temperature (T<sub>c</sub>) by at least 336 K. As a result, the molecular ferroelectric 1-hydroxy-3-adamantanammonium tetrafluoroborate [(HaaOH)BF<sub>4</sub>] can maintain ferroelectricity until 528 K, a T<sub>c</sub> value much larger than that of BTO (390 K). Meanwhile, micro-domain patterns, in stable state for 2 years, can be directly written on the film of (HaaOH)BF<sub>4</sub>. In this respect, hydrogen bond modification is a feasible and effective strategy for designing molecular ferroelectrics with high T<sub>c</sub> and stable ferroelectric domains. Such an organic molecule with varied modification sites and the precise crystal engineering can provide an efficient route to enrich high-T<sub>c</sub> ferroelectrics with various physical properties. Phase transition ; Materials science ; Phase (matter) ; Chemical physics ; Hydrogen bond ; Transition (genetics) ; Nanotechnology ; Condensed matter physics ; Chemistry ; Molecule ; Physics Ferroelectric and Piezoelectric Materials ; Acoustic Wave Resonator Technologies ; Solid-state spectroscopy and crystallography
Authors: Manuel dos Santos Dias | Rui Zhang | Twan Lammers | Roger M. Pallares
Source: Drug Delivery and Translational Research (review, 2024-10-08)
Field: Materials Science — Materials Chemistry

Clinical translation and landscape of silver nanoparticles Despite being clinically used for over a century, the benefits of silver nanoparticles are perennially under debate and dispute. In the last two decades, a revived interest in their therapeutic applications has resulted in a few new formulations transitioning into clinical trials. These metal nanomedicines are used in concrete applications that are defined by the physicochemical and biological features of the silver nanoconstructs, as well as their biodistribution profiles. Examples of these applications are topical antibacterial and antiviral therapies and wound healing, as these avoid concerns regarding the long-term accumulation of the nanomedicines in fenestrated organs after intravenous administration. Here, we discuss the current landscape of silver nanoparticles, and critically analyze the characteristics that endowed their transition and use in clinical settings. Silver nanoparticle ; Nanotechnology ; Biodistribution ; Clinical trial ; Intensive care medicine ; Medicine ; Nanoparticle ; Computer science ; Materials science ; Chemistry ; Pathology Nanoparticles: synthesis and applications ; Gold and Silver Nanoparticles Synthesis and Applications
Authors: Mohammad Habeeb | Hariharan Thirumalai Vengateswaran | Huay Woon You | Kundharu Saddhono | Kiran Balasaheb Aher | Girija Balasaheb Bhavar
Source: Journal of Materials Chemistry B (review, 2024-01-01)
Field: Materials Science — Biomaterials

Nanomedicine facilitated cell signaling blockade: difficulties and strategies to overcome glioblastoma Glioblastoma (GBM) is a highly aggressive and lethal type of brain tumor with complex and diverse molecular signaling pathways involved that are in its development and progression. Despite numerous attempts to develop effective treatments, the survival rate remains low. Therefore, understanding the molecular mechanisms of these pathways can aid in the development of targeted therapies for the treatment of glioblastoma. Nanomedicines have shown potential in targeting and blocking signaling pathways involved in glioblastoma. Nanomedicines can be engineered to specifically target tumor sites, bypass the blood-brain barrier (BBB), and release drugs over an extended period. However, current nanomedicine strategies also face limitations, including poor stability, toxicity, and low therapeutic efficacy. Therefore, novel and advanced nanomedicine-based strategies must be developed for enhanced drug delivery. In this review, we highlight risk factors and chemotherapeutics for the treatment of glioblastoma. Further, we discuss different nanoformulations fabricated using synthetic and natural materials for treatment and diagnosis to selectively target signaling pathways involved in GBM. Furthermore, we discuss current clinical strategies and the role of artificial intelligence in the field of nanomedicine for targeting GBM. Blockade ; Nanocarriers ; Glioblastoma ; Nanomedicine ; Signal transduction ; Block (permutation group theory) ; Cancer research ; Cell ; Chemistry ; Medicine ; Pharmacology ; Cell biology ; Nanotechnology ; Biology ; Drug ; Receptor ; Materials science ; Internal medicine Nanoparticle-Based Drug Delivery ; Nanoplatforms for cancer theranostics ; Cancer, Stress, Anesthesia, and Immune Response
Authors: Zhewen Luo | Hao Chen | Xinyuan Bi | Jian Ye
Source: Advanced Drug Delivery Reviews (review, 2024-12-13)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Monitoring kinetic processes of drugs and metabolites: Surface-enhanced Raman spectroscopy Raman spectroscopy ; Chemistry ; Metabolite ; Kinetic energy ; Surface-enhanced Raman spectroscopy ; Analytical Chemistry (journal) ; Biophysics ; Chromatography ; Biochemistry ; Raman scattering ; Biology ; Optics Gold and Silver Nanoparticles Synthesis and Applications ; Spectroscopy Techniques in Biomedical and Chemical Research ; Biosensors and Analytical Detection
Authors: Hesham Moustafa | Mohamed H. Hemida | Mohamed A. Nour | Ahmed I. Abou‐Kandil
Source: Journal of Thermoplastic Composite Materials (article, 2024-07-20)
Field: Materials Science — Materials Chemistry

Intelligent packaging films based on two-dimensional nanomaterials for food safety and quality monitoring: Future insights and roadblocks More than 1.3 billion tons of foodstuffs are wasted each year because of their storage, handling, transportation or sale, resulting in the world suffering from famine and food shortages. This means that huge amounts of the resources utilized in food production are wasted. Greenhouse gas emissions caused by food degradation that gets wasted results in serious environmental and human health impacts. Food losses could be caused by microbes, temperature, humidity, UV-lights, or other factors related to the current pandemics, that have serious jeopardy impacts on the food security and the environment. Thus, smart packaging-based 2D-nanomaterials (2DMs) including sensors and pH-responsive tags have developed for achieving the quality and prolong the shelf-life of foodstuffs. Because they are capable to detect, sense, record internal or external changes in the product’s area. They also can give a prompt message or color changing to the producer or consumer to decide about the shelf lives and expiration dates for consuming the foodstuffs without deteriorating food and packaging. This study reviews the recent advancements in 2DMs regarding preparation, characterization, and applications including active/intelligent food packaging industries. Facile and green functionalization of 2DMs-based graphene oxide (GO) by folic acid or natural dyes enabling them be used in several sensor/artificial intelligence disciplines are discussed. Future insights on the challenges towards the potential outbreak prevention in foodstuffs and their control in long-term use and risk management of these materials are also discussed. Food packaging ; Nanomaterials ; Materials science ; Quality (philosophy) ; Nanotechnology ; Engineering ; Mechanical engineering ; Physics Carbon and Quantum Dots Applications ; Polydiacetylene-based materials and applications ; Nanocomposite Films for Food Packaging
Authors: Sonia Chahar | Krishna Kumar Mishra | Rajnish Sharma
Source: Physica Scripta (article, 2024-02-15)
Field: Materials Science — Materials Chemistry

Analysing the suitability of CaTiO<sub>3</sub>/Ca<sub>1–x</sub>Sr<sub>x</sub>TiO<sub>3</sub>/SrTiO<sub>3</sub> perovskite for fabrication of optoelectronic devices using QuantumATK tool: a study for electronic and optical properties Abstract Calcium Titanate (CaTiO 3 ) as a material has been researched for various applications like those in capacitors, piezoelectric devices and ceramic applications. Same has been possible owing to the exhibition of various characteristics of this material like high melting point (1,625 °C) and dielectric properties. However, only limited studies have been conducted to understand the impact of Strontium (Sr) doping and possibility of adopting this material into any kind of optoelectronic applications. This paper carries on an in-depth analysis on CaTiO 3 and study effect of Sr as a dopant on its properties. Analysis has been carried out using Quantum ATK tool based on DFT approximations. CaTiO 3 perovskite properties were studied by using the GGA (Generalized Gradient Approximation) and PBE (Perdew–Burke–Ernzerhof) functionals, which are used with the LCAO calculator. As a result of the inclusion of Sr at the Ca site, the electronic band structure of CaTiO 3 was changed by the introduction of a gamma point. Bandgap of CaTiO 3 was analysed to be dependent on the Sr site concentration and increased from 2.3 eV (Direct bandgap) to 2.3612 eV (Indirect bandgap), when Sr and Ca site concentration were equal, but it decreased with further increase in Sr site concentration to 1.7155 eV. Pure CaTiO 3 ’s projected density of states changed after doping, providing evidence for the effects of the dopant on the system. As a result of an examination of the optical properties of both systems, it is found that CaTiO 3 at 380 nm (close to infrared) exhibits an effective extinction coefficient (k) value of 0.78, whereas at 600 nm, the attenuation of light decreases to zero. This makes Sr doping in CaTiO 3 another attractive candidate for optical devices in addition to its ability to change optical properties. Fabrication ; Perovskite (structure) ; Materials science ; Optoelectronics ; Crystallography ; Chemistry Ferroelectric and Piezoelectric Materials ; Electronic and Structural Properties of Oxides ; Microwave Dielectric Ceramics Synthesis
Authors: Cassandre C. Bories | Alexandre Sodreau | Marion Barbazanges | Marc Petit
Source: Organometallics (article, 2024-04-18)
Field: Chemistry — Organic Chemistry

Well-Defined Low-Valent Cobalt Complexes in Catalysis: An Overview For decades, transition-metal catalysts based on noble metals have proven to be highly efficient for a wide range of organic transformations. However, due to their low abundance and highly volatile price the use of such metals is now critical for the economy. Thus, the use of more sustainable alternatives is mandatory and the more abundant first-row transition metals are becoming interesting challengers. Among them low-valent 3d transition metals appeared as the best candidates, as they are intrinsically more reactive than high-valent ones. However, this reactivity implies that these complexes are often generated in situ, putting further away the aspect of atom economy and low waste. To circumvent this and to get more insight on the mechanism of reaction, the concept of well-defined complexes has emerged. In this area, due to its historic development and the trouble associated with the preparation of other well-defined 3d transition-metal complexes, cobalt appears as an important player. In this review, after a definition of what is a low-valent complex and the presentation of the concept of a well-defined (pre)catalyst also known as the “single-component” strategy we will report the syntheses and applications in catalysis of low-valent well-defined cobalt complexes classified by their oxidation state and ligand environment. Chemistry ; Cobalt ; Catalysis ; Combinatorial chemistry ; Inorganic chemistry ; Organic chemistry Catalytic C–H Functionalization Methods ; Asymmetric Hydrogenation and Catalysis ; Catalytic Cross-Coupling Reactions
Authors: Sanjib Kumar Das | Koushik Sen | Biswatosh Ghosh | Nabanita Ghosh | Krishnendu Sinha | Parames C. Sil
Source: World Journal of Hepatology (review, 2024-04-24)
Field: Materials Science — Materials Chemistry

Molecular mechanism of nanomaterials induced liver injury: A review The unique physicochemical properties inherent to nanoscale materials have unveiled numerous potential applications, spanning beyond the pharmaceutical and medical sectors into various consumer industries like food and cosmetics. Consequently, humans encounter nanomaterials through diverse exposure routes, giving rise to potential health considerations. Noteworthy among these materials are silica and specific metallic nanoparticles, extensively utilized in consumer products, which have garnered substantial attention due to their propensity to accumulate and induce adverse effects in the liver. This review paper aims to provide an exhaustive examination of the molecular mechanisms underpinning nanomaterial-induced hepatotoxicity, drawing insights from both <i>in vitro</i> and <i>in vivo</i> studies. Primarily, the most frequently observed manifestations of toxicity following the exposure of cells or animal models to various nanomaterials involve the initiation of oxidative stress and inflammation. Additionally, we delve into the existing <i>in vitro</i> models employed for evaluating the hepatotoxic effects of nanomaterials, emphasizing the persistent endeavors to advance and bolster the reliability of these models for nanotoxicology research. Nanotoxicology ; Medicine ; Nanotechnology ; Mechanism (biology) ; Nanomaterials ; Toxicity ; Materials science Nanoparticles: synthesis and applications ; Heavy Metal Exposure and Toxicity ; Healthcare and Environmental Waste Management
Authors: Kristine A. Tsantilas | Gennifer E. Merrihew | Julia Robbins | Richard S. Johnson | Jea Park | Deanna L. Plubell | Jesse D. Canterbury | Eric Huang | Michael Riffle | Vagisha Sharma | Brendan MacLean | Josh Eckels | Christine Wu | Michael S. Bereman | Sandra E. Spencer Miko | Andrew N. Hoofnagle | Michael J. MacCoss
Source: Journal of Proteome Research (article, 2024-09-09)
Field: Chemistry — Spectroscopy

A Framework for Quality Control in Quantitative Proteomics A thorough evaluation of the quality, reproducibility, and variability of bottom-up proteomics data is necessary at every stage of a workflow, from planning to analysis. We share vignettes applying adaptable quality control (QC) measures to assess sample preparation, system function, and quantitative analysis. System suitability samples are repeatedly measured longitudinally with targeted methods, and we share examples where they are used on three instrument platforms to identify severe system failures and track function over months to years. Internal QCs incorporated at the protein and peptide levels allow our team to assess sample preparation issues and to differentiate system failures from sample-specific issues. External QC samples prepared alongside our experimental samples are used to verify the consistency and quantitative potential of our results during batch correction and normalization before assessing biological phenotypes. We combine these controls with rapid analysis (Skyline), longitudinal QC metrics (AutoQC), and server-based data deposition (PanoramaWeb). We propose that this integrated approach to QC is a useful starting point for groups to facilitate rapid quality control assessment to ensure that valuable instrument time is used to collect the best quality data possible. Data are available on Panorama Public and ProteomeXchange under the identifier PXD051318. Proteomics ; Quality (philosophy) ; Quantitative proteomics ; Computer science ; Computational biology ; Control (management) ; Data science ; Chemistry ; Biology ; Artificial intelligence ; Biochemistry ; Physics Advanced Proteomics Techniques and Applications ; Bioinformatics and Genomic Networks ; Gene expression and cancer classification