jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Ozlem Ozbek | Destina Ekingen Genc | Kutlu Ö. Ülgen
Source: ACS Pharmacology & Translational Science (review, 2024-07-12)
Field: Materials Science — Biomaterials

Advances in Physiologically Based Pharmacokinetic (PBPK) Modeling of Nanomaterials Nanoparticles (NPs) have been widely used to improve the pharmacokinetic properties and tissue distribution of small molecules such as targeting to a specific tissue of interest, enhancing their systemic circulation, and enlarging their therapeutic properties. NPs have unique and complicated <i>in vivo</i> disposition properties compared to small molecule drugs due to their complex multifunctionality. Physiologically based pharmacokinetic (PBPK) modeling has been a powerful tool in the simulation of the absorption, distribution, metabolism, and elimination (ADME) characteristics of the materials, and it can be used in the characterization and prediction of the systemic disposition, toxicity, efficacy, and target exposure of various types of nanoparticles. In this review, recent advances in PBPK model applications related to the nanoparticles with unique properties, and dispositional features in the biological systems, ADME characteristics, the description of transport processes of nanoparticles in the PBPK model, and the challenges in PBPK model development of nanoparticles are delineated and juxtaposed with those encountered in small molecule models. Nanoparticle related, non-nanoparticle-related, and interspecies-scaling methods applied in PBPK modeling are reviewed. <i>In vitro</i> to <i>in vivo</i> extrapolation (IVIVE) methods being a promising computational tool to provide <i>in vivo</i> predictions from the results of <i>in vitro</i> and <i>in silico</i> studies are discussed. Finally, as a recent advancement ML/AI-based approaches and challenges in PBPK modeling in the estimation of ADME parameters and pharmacokinetic (PK) analysis results are introduced. Physiologically based pharmacokinetic modelling ; ADME ; Pharmacokinetics ; Nanomedicine ; In silico ; Chemistry ; Pharmacology ; Nanotechnology ; Nanoparticle ; Materials science ; Medicine Nanoparticle-Based Drug Delivery ; Field-Flow Fractionation Techniques ; Computational Drug Discovery Methods
Authors: Md. Tarequl Islam | Wahidur Rahman | Md Shakhawat Hossain | Kaniz Roksana | Irma Dominguez Azpíroz | Raquel Martínez Diaz | Imran Ashraf | Md Abdus Samad
Source: IEEE Access (article, 2024-01-01)
Field: Chemistry — Analytical Chemistry

Medicinal Plant Classification Using Particle Swarm Optimized Cascaded Network Medicinal plants are essential to healthcare since ancient times and are integral to developing drugs and other medical treatments. More than 25% of medicines in developed countries are produced from medicinal plants, while in developing countries, approximately 80% of individuals receive primary healthcare from these plants. Traditionally, these plants are identified manually by experts, which is tedious, time-consuming, subjective and dependent on the availability of experts. Furthermore, a wrong detection can result in serious health issues or death. This signifies the need for a more reliable approach to identifying medicinal plants, which is accurate and practical. Several automated methods were proposed previously, utilizing deep learning and traditional machine learning (TML) techniques, but they require singular leaf images and failed to achieve sufficient accuracy when demonstrated in a different setting. Capturing singular leaf images for each plant is also time-consuming and laborious. This paper presents a robust, accurate and practical system to identify medicinal plants from smartphone-captured plant images in the site of plants. The proposed system utilized a cascaded architecture to extract features using a pre-trained ResNet50 model, which were optimized using Particle Swarm Optimization (PSO) to classify the plants using a Support Vector Machine (SVM). The proposed ResNet50-PSO-SVM network classified seven medicinal plants with 99.60% accuracy, outperforming the state-of-the-art (99%). The system was demonstrated for three different smartphones, classifying an image in 0.15 seconds with 97.79% accuracy on average. The system’s high accuracy, rapid identification time and robustness ensured its practical use. Particle swarm optimization ; Computer science ; Artificial intelligence ; Pattern recognition (psychology) ; Data mining ; Machine learning Spectroscopy and Chemometric Analyses ; Smart Agriculture and AI
Authors: Jan‐Niklas May | Jennifer Moss | Florian Mueller | Susanne K. Golombek | Ilaria Biancacci | Larissa Yokota Rizzo | Asmaa Said Elshafei | Felix Gremse | Robert Pola | Michal Pechar | Tomáš Etrych | Svea Becker | Christian Trautwein | Roman D. Bülow | Peter Boor | Ruth Knuechel | Saskia von Stillfried | Gert Storm | Sanyogitta Puri | Simon T. Barry | Volkmar Schulz | Fabian Kießling | Marianne B. Ashford | Twan Lammers
Source: Nature Biomedical Engineering (article, 2024-04-08)
Field: Materials Science — Biomaterials

Histopathological biomarkers for predicting the tumour accumulation of nanomedicines The clinical prospects of cancer nanomedicines depend on effective patient stratification. Here we report the identification of predictive biomarkers of the accumulation of nanomedicines in tumour tissue. By using supervised machine learning on data of the accumulation of nanomedicines in tumour models in mice, we identified the densities of blood vessels and of tumour-associated macrophages as key predictive features. On the basis of these two features, we derived a biomarker score correlating with the concentration of liposomal doxorubicin in tumours and validated it in three syngeneic tumour models in immunocompetent mice and in four cell-line-derived and six patient-derived tumour xenografts in mice. The score effectively discriminated tumours according to the accumulation of nanomedicines (high versus low), with an area under the receiver operating characteristic curve of 0.91. Histopathological assessment of 30 tumour specimens from patients and of 28 corresponding primary tumour biopsies confirmed the score's effectiveness in predicting the tumour accumulation of liposomal doxorubicin. Biomarkers of the tumour accumulation of nanomedicines may aid the stratification of patients in clinical trials of cancer nanomedicines. Medicine ; Biomarker ; Doxorubicin ; Cancer ; Pathology ; Cancer research ; Chemotherapy ; Internal medicine ; Biology Nanoparticle-Based Drug Delivery ; Nanoplatforms for cancer theranostics ; Cancer Immunotherapy and Biomarkers
Authors: Qiang Li | Luqi Wei | Ni Zhong | Xiaoming Shi | Donglin Han | Shanyu Zheng | Feihong Du | Junye Shi | Jiangping Chen | Houbing Huang | Chun‐Gang Duan | Xiaoshi Qian
Source: Nature Communications (article, 2024-01-24)
Field: Materials Science — Materials Chemistry

Low-k nano-dielectrics facilitate electric-field induced phase transition in high-k ferroelectric polymers for sustainable electrocaloric refrigeration Ferroelectric polymer-based electrocaloric effect may lead to sustainable heat pumps and refrigeration owing to the large electrocaloric-induced entropy changes, flexible, lightweight and zero-global warming potential. Herein, low-k nanodiamonds are served as extrinsic dielectric fillers to fabricate polymeric nanocomposites for electrocaloric refrigeration. As low-k nanofillers are naturally polar-inactive, hence they have been widely applied for consolidate electrical stability in dielectrics. Interestingly, we observe that the nanodiamonds markedly enhances the electrocaloric effect in relaxor ferroelectrics. Compared with their high-k counterparts that have been extensively studied in the field of electrocaloric nanocomposites, the nanodiamonds introduces the highest volumetric electrocaloric enhancement (~23%/vol%). The resulting polymeric nanocomposite exhibits concurrently improved electrocaloric effect (160%), thermal conductivity (175%) and electrical stability (125%), which allow a fluid-solid coupling-based electrocaloric refrigerator to exhibit an improved coefficient of performance from 0.8 to 5.3 (660%) while maintaining high cooling power (over 240 W) at a temperature span of 10 K. Materials science ; Electrocaloric effect ; Refrigeration ; Ferroelectricity ; Dielectric ; Nanocomposite ; Phase transition ; Electric field ; Polymer nanocomposite ; Ferroelectric polymers ; Polymer ; Pyroelectricity ; Optoelectronics ; Nanotechnology ; Condensed matter physics ; Composite material ; Thermodynamics Ferroelectric and Piezoelectric Materials ; Dielectric materials and actuators ; Advanced Sensor and Energy Harvesting Materials
Authors: Nathan R. Zuniga | Dustin C. Frost | Karsten Kuhn | Myungsun Shin | Rebecca L. Whitehouse | Ting-Yu Wei | Yuchen He | S L Dawson | Ian Pike | Ryan Bomgarden | Steven P. Gygi | João A. Paulo
Source: Journal of Proteome Research (article, 2024-10-09)
Field: Chemistry — Spectroscopy

Achieving a 35-Plex Tandem Mass Tag Reagent Set through Deuterium Incorporation Mass spectrometry-based sample multiplexing with isobaric tags permits the development of high-throughput and precise quantitative biological assays with proteome-wide coverage and minimal missing values. Here, we nearly doubled the multiplexing capability of the TMTpro reagent set to a 35-plex through the incorporation of one deuterium isotope into the reporter group. Substituting deuterium frequently results in suboptimal peak coelution, which can compromise the accuracy of reporter ion-based quantification. To counteract the deuterium effect on quantitation, we implemented a strategy that necessitated the segregation of nondeuterium and deuterium-containing channels into distinct subplexes during normalization procedures, with reassembly through a common bridge channel. This multiplexing strategy of "design independent sub-plexes but acquire together" (DISAT) was used to compare protein expression differences between human cell lines and in a cysteine-profiling (i.e., chemoproteomics) experiment to identify compounds binding to cysteine-113 of Pin1. Tandem ; Reagent ; Deuterium ; Chemistry ; Tandem mass spectrometry ; Tandem mass tag ; Chromatography ; Mass spectrometry ; Proteomics ; Materials science ; Biochemistry ; Quantitative proteomics ; Physics ; Organic chemistry ; Nuclear physics Mass Spectrometry Techniques and Applications ; Pharmacogenetics and Drug Metabolism ; Chemical Reactions and Isotopes
Authors: Yueming Liu | Aidan E. Gilchrist | Sarah C. Heilshorn
Source: Advanced Materials (review, 2024-09-05)
Field: Materials Science — Biomaterials

Engineered Protein Hydrogels as Biomimetic Cellular Scaffolds The biochemical and biophysical properties of the extracellular matrix (ECM) play a pivotal role in regulating cellular behaviors such as proliferation, migration, and differentiation. Engineered protein-based hydrogels, with highly tunable multifunctional properties, have the potential to replicate key features of the native ECM. Formed by self-assembly or crosslinking, engineered protein-based hydrogels can induce a range of cell behaviors through bioactive and functional domains incorporated into the polymer backbone. Using recombinant techniques, the amino acid sequence of the protein backbone can be designed with precise control over the chain-length, folded structure, and cell-interaction sites. In this review, the modular design of engineered protein-based hydrogels from both a molecular- and network-level perspective are discussed, and summarize recent progress and case studies to highlight the diverse strategies used to construct biomimetic scaffolds. This review focuses on amino acid sequences that form structural blocks, bioactive blocks, and stimuli-responsive blocks designed into the protein backbone for highly precise and tunable control of scaffold properties. Both physical and chemical methods to stabilize dynamic protein networks with defined structure and bioactivity for cell culture applications are discussed. Finally, a discussion of future directions of engineered protein-based hydrogels as biomimetic cellular scaffolds is concluded. Self-healing hydrogels ; Scaffold ; Materials science ; Extracellular matrix ; Nanotechnology ; Tissue engineering ; Protein engineering ; 3D cell culture ; Protein design ; Modular design ; Biophysics ; Cell ; Protein structure ; Chemistry ; Biochemistry ; Computer science ; Biology Silk-based biomaterials and applications ; Advanced Materials and Mechanics ; Supramolecular Self-Assembly in Materials
Authors: Jiaojiao Sun | Xi Yang | Yifan Bai | Zhisheng Fang | Shuai Zhang | Xiaoyu Wang | Yali Yang | Yurong Guo
Source: Foods (review, 2024-12-11)
Field: Materials Science — Biomaterials

Recent Advances in Cellulose Nanofiber Modification and Characterization and Cellulose Nanofiber-Based Films for Eco-Friendly Active Food Packaging There is growing interest in the use of bio-based materials as viable alternatives to petrochemical-based packaging. However, the practical application of bio-based films is often hampered by their poor barrier and poor mechanical properties. In this context, cellulose nanofibers (CNFs) have attracted considerable attention owing to their exceptional biodegradability, high aspect ratio, and large surface area. The extraction of CNFs from agricultural waste or non-food biomass represents a sustainable approach that can effectively balance cost and environmental impacts. The functionalization of CNFs improves the economics of raw materials and production processes while expanding their applications. This paper reviews recent advances in cellulose nanofibers, including their sources, surface modification, and characterization techniques. Furthermore, we systematically discuss the interactions of CNFs with different composites in the development of functional food films. Finally, we highlight the application of cellulose nanofiber films in food preservation. Due to their environmentally friendly properties, CNFs are a promising alternative to petroleum-based plastics. The aim of this paper is to present the latest discoveries and advances in CNFs while exploring the future prospects for edible food films, thereby encouraging further research and application of CNFs in the field of active food packaging. Environmentally friendly ; Cellulose ; Nanofiber ; Food packaging ; Materials science ; Context (archaeology) ; Surface modification ; Raw material ; Petrochemical ; Carbon nanofiber ; Characterization (materials science) ; Nanotechnology ; Waste management ; Engineering ; Chemistry ; Chemical engineering ; Organic chemistry ; Carbon nanotube Advanced Cellulose Research Studies ; Electrospun Nanofibers in Biomedical Applications ; Nanocomposite Films for Food Packaging
Authors: Chunbao Zang | Yu Tian | Yujing Tang | Min Tang | Dingyi Yang | Fangfang Chen | Mohammadreza Ghaffarlou | Yanyang Tu | Milad Ashrafizadeh | Lifeng Yan
Source: Journal of Translational Medicine (review, 2024-09-30)
Field: Materials Science — Biomaterials

Hydrogel-based platforms for site-specific doxorubicin release in cancer therapy Hydrogels are promising candidates for the delivery of therapeutics in the treatment of human cancers. Regarding to the biocomaptiiblity, high drug and encapsulation efficacy and adjustable physico-chemical features, the hydrogels have been widely utilized for the delivery of chemotherapy drugs. Doxorubicin (DOX) is one of the most common chemotherapy drugs used in cancer therapy through impairing topoisomerase II function and increasing oxidative damage. However, the tumor cells have developed resistance into DOX-mediated cytotoxic impacts, requiring the delivery systems to increase internalization and anti-cancer activity of this drug. The hydrogels can deliver DOX in a sustained manner to maximize its anti-cancer activity, improving cancer elimination and reduction in side effects and drug resistance. The natural-based hydrogels such as chitosan, alginate and gelatin hydrogels have shown favourable biocompatibility and degradability in DOX delivery for tumor suppression. The hydrogels are able to co-deliver DOX with other drugs or genes to enhance drug sensitivity and mediate polychemotherapy, synergistically suppressing cancer progression. The incorporation of nanoparticles in the structure of hydrogels can improve the sustained release of DOX and enhancing intracellular internalization, accelerating DOX's cytotoxicity. Furthermore, the stimuli-responsive hydrogels including pH-, redox- and thermo-sensitive platforms are able to improve the specific release of DOX at the tumor site. The DOX-loaded hydrogels can be further employed in the clinic for the treatment of cancer patients and improving efficacy of chemotherapy. Doxorubicin ; Cancer therapy ; Cancer ; Medicine ; Cancer research ; Chemotherapy ; Internal medicine Nanoparticle-Based Drug Delivery ; Graphene and Nanomaterials Applications ; Electrospun Nanofibers in Biomedical Applications
Authors: Ming‐Ya Teng | Yong‐Jie Wu | Jiahao Chen | Fan‐Rui Huang | De‐Yang Liu | Qi‐Jun Yao | Bing‐Feng Shi
Source: Angewandte Chemie International Edition (article, 2024-01-11)
Field: Chemistry — Organic Chemistry

Cobalt‐Catalyzed Enantioselective C−H Carbonylation towards Chiral Isoindolinones Transition metal-catalyzed enantioselective C-H carbonylation with carbon monoxide, an essential and easily available C1 feedstock, remains challenging. Here, we disclosed an unprecedented enantioselective C-H carbonylation catalyzed by inexpensive and readily available cobalt(II) salt. The reactions proceed efficiently through desymmetrization, kinetic resolution, and parallel kinetic resolution, affording a broad range of chiral isoindolinones in good yields with excellent enantioselectivities (up to 92 % yield and 99 % ee). The synthetic potential of this method was demonstrated by asymmetric synthesis of biological active compounds, such as (S)-PD172938 and (S)-Pazinaclone. The resulting chiral isoindolinones also serve as chiral ligands in cobalt-catalyzed enantioselective C-H annulation with alkynes to construct phosphorus stereocenter. Enantioselective synthesis ; Carbonylation ; Catalysis ; Cobalt ; Chemistry ; Combinatorial chemistry ; Organic chemistry ; Carbon monoxide Catalytic C–H Functionalization Methods ; Catalytic Cross-Coupling Reactions ; Synthesis and pharmacology of benzodiazepine derivatives
Authors: Ilham Ben Amor | Hadia Hemmami | Nedjoud Grara | Omaima Aidat | Asma Ben Amor | Soumeia Zeghoud | Stefano Bellucci
Source: Polymers (review, 2024-09-21)
Field: Materials Science — Biomaterials

Chitosan: A Green Approach to Metallic Nanoparticle/Nanocomposite Synthesis and Applications Chitosan, a naturally occurring biopolymer derived from chitin, has emerged as a highly promising instrument for the production and application of metal nanoparticles. The present review delves into the several functions of chitosan in the development and operation of metal nanoparticles, emphasizing its aptitudes as a green reducing agent, shape-directing agent, size-controlling agent, and stabilizer. Chitosan's special qualities make it easier to manufacture metal nanoparticles and nanocomposites with desired characteristics. Furthermore, there is a lot of promise for chitosan-based nanocomposites in a number of fields, such as metal removal, water purification, and photoacoustic, photothermal, antibacterial, and photodynamic therapies. This thorough analysis highlights the potential application of chitosan in the advancement of nanotechnology and the development of medicinal and environmental solutions. Chitosan ; Nanocomposite ; Materials science ; Nanoparticle ; Metal ; Nanotechnology ; Chemical engineering ; Engineering ; Metallurgy Nanocomposite Films for Food Packaging ; Conducting polymers and applications ; Nanomaterials for catalytic reactions
Authors: Zi‐Hao Liao | Feng Wang
Source: Smart Molecules (review, 2024-09-15)
Field: Materials Science — Biomaterials

Light‐controlled smart materials: Supramolecular regulation and applications Smart materials serve as the fundamental cornerstone supporting humanity's transition into the intelligent era. Smart materials possess the capability to perceive external stimuli and respond accordingly. Light-controlled smart materials (LCSMs) are a significant category that can sense and respond to light stimuli. Light, being a non-invasive, precisely regulated, and remotely controllable source of physical stimulation, makes LCSMs indispensable in certain application scenarios. Recently, the construction of LCSMs using supramolecular strategies has emerged as a significant research focus. Supramolecular assembly, based on non-covalent bonding, offers dynamic, reversible, and biomimetic properties. By integrating supramolecular systems with photoresponsive molecular building blocks, these materials can achieve synergistic and rich intelligent stimulus responses. This review delves into the latest research advancements in LCSMs based on supramolecular strategies. There are four sections in this review. The first section defines LCSMs and outlines their advantages. The second section discusses the design approaches of supramolecular LCSMs. The third section highlights the latest advancements on supramolecular LCSMs over the past 3 years. The fourth section summarizes the current research and provides insights into the future development of this field. Supramolecular chemistry ; Nanotechnology ; Smart material ; Computer science ; Smart polymer ; Biomimetics ; Materials science ; Chemistry Supramolecular Self-Assembly in Materials ; Photochromic and Fluorescence Chemistry ; Polydiacetylene-based materials and applications
Authors: Suiying Ye | Yinyin Bao
Source: Chemistry of Materials (article, 2024-03-28)
Field: Materials Science — Materials Chemistry

Recent Advances in Fluorescent Polymers with Color-Tunable Aggregate Emission The modulation of fluorescence properties of light-emitting molecules, especially in solid or aggregate states, is crucial for their practical applications. Polymeric systems offer flexible structural design and solution-processing abilities, affording versatile platforms for achieving color-tunable aggregate fluorescence, especially for those with well-defined structures obtained by controlled polymerization. Meanwhile, the emergence of aggregation-induced emission (AIE) and thermally activated delayed fluorescence (TADF) concepts has revolutionized the field of light-emitting materials, including fluorescent polymers. This Review focuses on the recently developed polymer systems that have realized the fine-tuning of aggregate emissions. It delves into various color-tuning mechanisms, exploring molecular interactions such as dye–dye interactions, charge transfer, energy transfer, and the polymeric microenvironment. Special attention is given to through-space charge transfer (TSCT) and unconventional Förster resonance energy transfer (FRET), which have garnered significant interest recently. We aim to offer valuable insights into molecular structural design from the perspective of fluorescence color-tuning and eventually provide an outlook on potential directions for future research in this field. Förster resonance energy transfer ; Fluorescence ; Polymer ; Nanotechnology ; Materials science ; Aggregation-induced emission ; Aggregate (composite) ; Polymerization ; Energy transfer ; Molecule ; J-aggregate ; Chemical physics ; Chemistry ; Optics ; Physics ; Organic chemistry Luminescence and Fluorescent Materials ; Organic Light-Emitting Diodes Research ; Organic Electronics and Photovoltaics