jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Federico Bruno | Vincenza Granata | Flavia Cobianchi Bellisari | Ferruccio Sgalambro | Emanuele Tommasino | Pierpaolo Palumbo | Francesco Arrigoni | Diletta Cozzi | Francesca Grassi | Maria Chiara Brunese | Silvia Pradella | Maria Luisa Mangoni di S. Stefano | Carmen Cutolo | Ernesto Di Cesare | Alessandra Splendiani | Andrea Giovagnoni | Vittorio Miele | Roberto Grassi | Carlo Masciocchi | Antonio Barile
Source: Cancers (review, 2022-03-23)
Field: Materials Science — Biomaterials

Advanced Magnetic Resonance Imaging (MRI) Techniques: Technical Principles and Applications in Nanomedicine In the last decades, nanotechnology has been used in a wide range of biomedical applications, both diagnostic and therapeutic. In this scenario, imaging techniques represent a fundamental tool to obtain information about the properties of nanoconstructs and their interactions with the biological environment in preclinical and clinical settings. This paper reviews the state of the art of the application of magnetic resonance imaging in the field of nanomedicine, as well as the use of nanoparticles as diagnostic and therapeutic tools, especially in cancer, including the characteristics that hinder the use of nanoparticles in clinical practice. Nanomedicine ; Magnetic resonance imaging ; Medical imaging ; Nanotechnology ; Clinical Practice ; Medical physics ; Computer science ; Medicine ; Materials science ; Nanoparticle ; Radiology ; Artificial intelligence Nanoparticle-Based Drug Delivery ; Nanoplatforms for cancer theranostics ; Characterization and Applications of Magnetic Nanoparticles
Authors: Syed Shams ul Hassan | Syed Qamar Abbas | Fawad Ali | Ishaq Muhammad | Iqra Bano | Mubashir Hassan | Hui‐Zi Jin | Simona Bungău
Source: Molecules (article, 2022-01-28)
Field: Chemistry — Organic Chemistry

A Comprehensive In Silico Exploration of Pharmacological Properties, Bioactivities, Molecular Docking, and Anticancer Potential of Vieloplain F from Xylopia vielana Targeting B-Raf Kinase Compounds derived from plants have several anticancer properties. In the current study, one guaiane-type sesquiterpene dimer, vieloplain F, isolated from <i>Xylopia vielana</i> species, was tested against B-Raf kinase protein (PDB: 3OG7), a potent target for melanoma. A comprehensive in silico analysis was conducted in this research to understand the pharmacological properties of a compound encompassing absorption, distribution, metabolism, excretion, and toxicity (ADMET), bioactivity score predictions, and molecular docking. During ADMET estimations, the FDA-approved medicine vemurafenib was hepatotoxic, cytochrome-inhibiting, and non-cardiotoxic compared to the vieloplain F. The bioactivity scores of vieloplain F were active for nuclear receptor ligand and enzyme inhibitor. During molecular docking experiments, the compound vieloplain F has displayed a higher binding potential with -11.8 kcal/mol energy than control vemurafenib -10.2 kcal/mol. It was shown that intermolecular interaction with the B-Raf complex and the enzyme's active gorge through hydrogen bonding and hydrophobic contacts was very accurate for the compound vieloplain F, which was then examined for MD simulations. In addition, simulations using MM-GBSA showed that vieloplain F had the greatest propensity to bind to active site residues. The vieloplain F has predominantly represented a more robust profile compared to control vemurafenib, and these results opened the road for vieloplain F for its utilization as a plausible anti-melanoma agent and anticancer drug in the next era. Vemurafenib ; Chemistry ; AutoDock ; Docking (animal) ; Active site ; Protein Data Bank (RCSB PDB) ; In silico ; Stereochemistry ; Pharmacology ; DrugBank ; Biochemistry ; Enzyme ; Melanoma ; Drug ; Biology ; Cancer research ; Medicine Synthesis and biological activity ; Computational Drug Discovery Methods ; Melanoma and MAPK Pathways
Authors: Jayanta Kumar Basak | Bolappa Gamage Kaushalya Madhavi | Bhola Paudel | Na Eun Kim | Hyeon Tae Kim
Source: Foods (article, 2022-07-13)
Field: Chemistry — Analytical Chemistry

Prediction of Total Soluble Solids and pH of Strawberry Fruits Using RGB, HSV and HSL Colour Spaces and Machine Learning Models Determination of internal qualities such as total soluble solids (TSS) and pH is a paramount concern in strawberry cultivation. Therefore, the main objective of the current study was to develop a non-destructive approach with machine learning algorithms for predicting TSS and pH of strawberries. Six hundred samples (100 samples in each ripening stage) in six ripening stages were collected randomly for measuring the biometrical characteristics, i.e., length, diameters, weight and TSS and pH values. An image of each strawberry fruit was captured for colour feature extraction using an image processing technique. Channels of each colour space (RGB, HSV and HSL) were used as input variables for developing multiple linear regression (MLR) and support vector machine regression (SVM-R) models. The result of the study indicated that SVM-R model with HSV colour space performed slightly better than MLR model for TSS and pH prediction. The HSV based SVM-R model could explain a maximum of 84.1% and 79.2% for TSS and 78.8% and 72.6% for pH of the variations in measured and predicted data in training and testing stages, respectively. Further experiments need to be conducted with different strawberry cultivars for the prediction of more internal qualities along with the improvement of model performance. RGB color model ; Support vector machine ; Ripening ; HSL and HSV ; Artificial intelligence ; Mathematics ; Linear regression ; Regression analysis ; Machine learning ; Statistics ; Pattern recognition (psychology) ; Computer science ; Chemistry ; Food science ; Biology Spectroscopy and Chemometric Analyses ; Postharvest Quality and Shelf Life Management ; Phytochemicals and Antioxidant Activities
Authors: Lucia Stelea | Ioan Filip | Gabriela Lisă | Mariana Ichim | Mioara Drobotă | Costică Sava | Augustin Mureșan
Source: Polymers (article, 2022-01-25)
Field: Materials Science — Polymers and Plastics

Characterisation of Hemp Fibres Reinforced Composites Using Thermoplastic Polymers as Matrices Hemp fibres used as a reinforcing agent and three polymeric matrices (polypropylene, bicomponent, recycled polyester) were used to obtain composite materials by needle punching and heat pressing. The influence of the hemp/matrix ratio and the nature of the matrix on the properties of the composites were analysed. The obtained composites were characterised by physical-mechanical indices, thermal analysis (thermogravimetry (TG), differential thermogravimetry (DTG) and Differential Scanning Calorimetry (DSC)), Fourier Transform Infrared Spectroscopy (FTIR-ATR) analysis, Scanning Electron Microscopy (SEM) and Chromatic measurements. The mechanical properties of composites are influenced by both the hemp/matrix ratio and the nature of the matrix. The thermal stability of composites decreased as the amount of hemp increased (for the same mass losses, the decomposition temperature decreased significantly for composites containing a quantity of hemp greater than 50%). Regarding the nature of the matrix, for the same mass loss, the highest decomposition temperature was presented by the composites containing recycled polyester as matrix, and the lowest one was presented by composites containing polypropylene fibres as matrix. The FTIR and SEM analyses highlight the changes that occurred in the structure of the composite, changes determined both by the amount of hemp in the composite and by the nature of the matrix. Materials science ; Composite material ; Thermogravimetry ; Polypropylene ; Differential scanning calorimetry ; Fourier transform infrared spectroscopy ; Thermal stability ; Composite number ; Scanning electron microscope ; Polyester ; Matrix (chemical analysis) ; Polymer ; Thermal decomposition ; Chemical engineering ; Chemistry Natural Fiber Reinforced Composites ; Fiber-reinforced polymer composites ; Tribology and Wear Analysis
Authors: Avene C. Colgan | Rupert S. J. Proctor | David C. Gibson | Padon Chuentragool | Antti S. K. Lahdenperä | Kristaps Ermanis | Robert J. Phipps
Source: Angewandte Chemie International Edition (article, 2022-04-14)
Field: Chemistry — Inorganic Chemistry

Hydrogen Atom Transfer Driven Enantioselective Minisci Reaction of Alcohols Catalytic enantioselective Minisci reactions have recently been developed but all instances so far utilize α-amino radical coupling partners. We report a substantial evolution of the enantioselective Minisci reaction that enables α-hydroxy radicals to be used, providing valuable enantioenriched secondary alcohol products. This is achieved through the direct oxidative coupling of two C-H bonds on simple alcohol and pyridine partners through a hydrogen atom transfer (HAT)-driven approach: a challenging process to achieve due to the numerous side reactions that can occur. Our approach is highly regioselective as well as highly enantioselective. Dicumyl peroxide, upon irradiation with 390 nm light, serves as both HAT reagent and oxidant whilst selectivity is controlled by use of a chiral phosphoric acid catalyst. Computational and experimental evidence provide mechanistic insight as to the origin of selectivity, revealing a stereodetermining deprotonation step distinct from the analogous reaction of amide-containing substrates. Enantioselective synthesis ; Hydrogen atom ; Hydrogen ; Atom (system on chip) ; Transfer (computing) ; Chemistry ; Catalysis ; Organic chemistry ; Computer science ; Group (periodic table) Asymmetric Hydrogenation and Catalysis ; Catalytic C–H Functionalization Methods ; Radical Photochemical Reactions
Authors: Yuwei Wang | David W. Grainger
Source: Frontiers in Drug Delivery (article, 2022-04-28)
Field: Materials Science — Biomaterials

Regulatory Considerations Specific to Liposome Drug Development as Complex Drug Products Nearly a half-century after original liposome discovery as a prospective lipid pharmaceutical carrier, the global liposomal drug delivery market has increased dramatically, with an annual market growth rate of 13.2%, valued at ∼$6,993 million by 2027. As an intrinsically complex delivery system, liposomal formulations face much greater characterization and regulatory review challenges than traditional small molecule drugs and biologics. Due to rapid liposomal drug development, both European Medicines Agency (EMA) and US Food and Drug Administration (FDA) now provide regulatory guidance for new liposomal drug application reviews. The expanding global liposome drug market and associated driving forces for increased research and development (R&amp;amp;D) in novel liposomal products are key factors propelling liposomal drug interests. We review and compare EU and US regulations on liposomal drug submissions, and provide insights into regulatory strategies throughout the entire liposomal drug development process. This addresses current gaps noted between liposome-based drug development in research labs and current regulatory guidance for liposomal drug approvals in order to facilitate more efficient, less costly, and less risky complex drug development. Liposome ; Drug ; Drug development ; Drug delivery ; Agency (philosophy) ; Pharmacology ; Food and drug administration ; Business ; Targeted drug delivery ; Medicine ; Nanotechnology Nanoparticle-Based Drug Delivery ; RNA Interference and Gene Delivery ; Biosimilars and Bioanalytical Methods
Authors: Mohamed A. Elsawy | Jacek K. Wychowaniec | L. Díaz | Andrew M. Smith | Aline F. Miller | Alberto Saiani
Source: Biomacromolecules (article, 2022-05-11)
Field: Materials Science — Biomaterials

Controlling Doxorubicin Release from a Peptide Hydrogel through Fine-Tuning of Drug–Peptide Fiber Interactions Hydrogels are versatile materials that have emerged in the last few decades as promising candidates for a range of applications in the biomedical field, from tissue engineering and regenerative medicine to controlled drug delivery. In the drug delivery field, in particular, they have been the subject of significant interest for the spatially and temporally controlled delivery of anticancer drugs and therapeutics. Self-assembling peptide-based hydrogels, in particular, have recently come to the fore as potential candidate vehicles for the delivery of a range of drugs. In order to explore how drug-peptide interactions influence doxorubicin (Dox) release, five β-sheet-forming self-assembling peptides with different physicochemical properties were used for the purpose of this study, namely: FEFKFEFK (F8), FKFEFKFK (FK), FEFEFKFE (FE), FEFKFEFKK (F8K), and KFEFKFEFKK (KF8K) (F: phenylalanine; E: glutamic acid; K: lysine). First, Dox-loaded hydrogels were characterized to ensure that the incorporation of the drug did not significantly affect the hydrogel properties. Subsequently, Dox diffusion out of the hydrogels was investigated using UV absorbance. The amount of drug retained in F8/FE composite hydrogels was found to be directly proportional to the amount of charge carried by the peptide fibers. When cation-π interactions were used, the position and number of end-lysine were found to play a key role in the retention of Dox. In this case, the amount of Dox retained in F8/KF8K composite hydrogels was linked to the amount of end-lysine introduced, and an end-lysine/Dox interaction stoichiometry of 3/1 was obtained. For pure FE and KF8K hydrogels, the maximum amount of Dox retained was also found to be related to the overall concentration of the hydrogels and, therefore, to the overall fiber surface area available for interaction with the drug. For 14 mM hydrogel, ∼170-200 μM Dox could be retained after 24 h. This set of peptides also showed a broad range of susceptibilities to enzymatic degradation opening the prospect of being able to control also the rate of degradation of these hydrogels. Finally, the Dox released from the hydrogel was shown to be active and affect 3T3 mouse fibroblasts viability in vitro. Our study clearly shows the potential of this peptide design as a platform for the formulation of injectable or sprayable hydrogels for controlled drug delivery. Peptide ; Chemistry ; Doxorubicin ; Drug ; Self-healing hydrogels ; Fiber ; Self-assembling peptide ; Combinatorial chemistry ; Biophysics ; Nanotechnology ; Biochemistry ; Materials science ; Pharmacology ; Polymer chemistry ; Organic chemistry ; Medicine ; Biology ; Chemotherapy ; Internal medicine Supramolecular Self-Assembly in Materials ; Chemical Synthesis and Analysis ; Neuropeptides and Animal Physiology
Authors: Ahmed A. Farag | Eslam A. Mohamed | Arafat Toghan
Source: Corrosion Reviews (review, 2022-11-03)
Field: Materials Science — Surfaces, Coatings and Films

The new trends in corrosion control using superhydrophobic surfaces: a review Abstract Superhydrophobic surface (SHS) fabrication has gained popularity as a corrosion prevention method for metals in recent years. Because of the vast range of sectors that are interested in and using nature-inspired biomimetic SHS, this field of advanced materials science is experiencing rapid growth. Corrosion prevention can be achieved with SHS because it effectively blocks moisture from entering. By generating an air layer between the metal and the coating, SHS provides corrosion prevention. Corrosion-inducing ions are less likely to adhere to metal surfaces with low surface energy and high surface roughness. Combining the right materials and fabrication methods allows you to fine-tune SHS’s many unique features. This review article provides a survey of the superhydrophobic coatings’ performances as metallic protection. Then, various models were utilized to assess the wettability of the rough surface, and the relations governing the contact angle (CA) were reported. Lastly, various methods utilized to prepare the superhydrophobic coatings and their effects on the corrosion processes for metals were also discussed. Materials science ; Corrosion ; Wetting ; Coating ; Fabrication ; Contact angle ; Nanotechnology ; Surface roughness ; Metallurgy ; Metal ; Surface finish ; Corrosion prevention ; Superhydrophobic coating ; Composite material Surface Modification and Superhydrophobicity ; Adhesion, Friction, and Surface Interactions ; Advanced Sensor and Energy Harvesting Materials
Authors: Hamza Abu Owida | Jamal Al-Nabulsi | Feras Alnaimat | Muhammad Al-Ayyad | Nidal Turab | Ashraf Al Sharah | Murad Shakur
Source: Applied Bionics and Biomechanics (review, 2022-02-09)
Field: Materials Science — Biomaterials

Recent Applications of Electrospun Nanofibrous Scaffold in Tissue Engineering Tissue engineering is a relatively new area of research that combines medical, biological, and engineering fundamentals to create tissue-engineered constructs that regenerate, preserve, or slightly increase the functions of tissues. To create mature tissue, the extracellular matrix should be imitated by engineered structures, allow for oxygen and nutrient transmission, and release toxins during tissue repair. Numerous recent studies have been devoted to developing three-dimensional nanostructures for tissue engineering. One of the most effective of these methods is electrospinning. Numerous nanofibrous scaffolds have been constructed over the last few decades for tissue repair and restoration. The current review gives an overview of attempts to construct nanofibrous meshes as tissue-engineered scaffolds for various tissues such as bone, cartilage, cardiovascular, and skin tissues. Also, the current article addresses the recent improvements and difficulties in tissue regeneration using electrospinning. Tissue engineering ; Scaffold ; Electrospinning ; Regeneration (biology) ; Extracellular matrix ; Cartilage ; Biomedical engineering ; Materials science ; Nanotechnology ; Engineering ; Anatomy ; Cell biology ; Medicine ; Biology ; Polymer Electrospun Nanofibers in Biomedical Applications ; Bone Tissue Engineering Materials ; Tissue Engineering and Regenerative Medicine
Authors: Ilaria Armenia | Carlos Cuestas Ayllón | Beatriz Torres‐Herrero | Francesca Bussolari | Gabriel Alfranca | Valeria Grazú | Jesús M. de la Fuente
Source: Advanced Drug Delivery Reviews (review, 2022-10-21)
Field: Materials Science — Biomaterials

Photonic and magnetic materials for on-demand local drug delivery Nanomedicine has been considered a promising tool for biomedical research and clinical practice in the 21st century because of the great impact nanomaterials could have on human health. The generation of new smart nanomaterials, which enable time- and space-controlled drug delivery, improve the limitations of conventional treatments, such as non-specific targeting, poor biodistribution and permeability. These smart nanomaterials can respond to internal biological stimuli (pH, enzyme expression and redox potential) and/or external stimuli (such as temperature, ultrasound, magnetic field and light) to further the precision of therapies. To this end, photonic and magnetic nanoparticles, such as gold, silver and iron oxide, have been used to increase sensitivity and responsiveness to external stimuli. In this review, we aim to report the main and most recent systems that involve photonic or magnetic nanomaterials for external stimulus-responsive drug release. The uniqueness of this review lies in highlighting the versatility of integrating these materials within different carriers. This leads to enhanced performance in terms of in vitro and in vivo efficacy, stability and toxicity. We also point out the current regulatory challenges for the translation of these systems from the bench to the bedside, as well as the yet unresolved matter regarding the standardization of these materials. Nanotechnology ; Nanomedicine ; Nanomaterials ; Drug delivery ; Materials science ; Photonics ; Magnetic nanoparticles ; Computer science ; Nanoparticle ; Optoelectronics Nanoparticle-Based Drug Delivery ; Nanoplatforms for cancer theranostics ; Advanced Drug Delivery Systems
Authors: Wanqi Mo | Zihao Zhu | Fanwei Kong | Xiaobai Li | Yu Chen | Huaqian Liu | Zhiyong Cheng | Hongwei Ma | Bin Li
Source: Nature Communications (article, 2022-09-03)
Field: Materials Science — Materials Chemistry

Controllable synthesis of conjugated microporous polymer films for ultrasensitive detection of chemical warfare agents Nerve agents, one of the most toxic chemical warfare agents, seriously threaten human life and public security. The high toxicity of nerve agents makes the development of fluorescence sensors with suitable limit of detection challenging. Here, we propose a sensor design based on a conjugated microporous polymer film for the detection of diethyl chlorophosphate, a substitute of Sarin, with low detection limit of 2.5 ppt. This is due to the synergy of the susceptible on-off effect of hybridization and de-hybridization of hybrid local and charge transfer (HLCT) materials and the microporous structure of CMP films facilitating the inward diffusion of DCP vapors, and the extended π-conjugated structure. This strategy provides a new idea for the future development of gas sensors. In addition, a portable sensor is successfully integrated based on TCzP-CMP films that enables wireless, remote, ultrasensitive, and real-time detection of DCP vapors. Microporous material ; Detection limit ; Conjugated microporous polymer ; Nanotechnology ; Materials science ; Polymer ; Conjugated system ; Chemical Warfare Agents ; Chemistry ; Chromatography ; Biochemical engineering Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Molecular Sensors and Ion Detection
Authors: Kamal Choudhary | Kevin F. Garrity
Source: npj Computational Materials (article, 2022-11-22)
Field: Materials Science — Materials Chemistry

Designing high-TC superconductors with BCS-inspired screening, density functional theory, and deep-learning Abstract We develop a multi-step workflow for the discovery of conventional superconductors, starting with a Bardeen–Cooper–Schrieffer inspired pre-screening of 1736 materials with high Debye temperature and electronic density of states. Next, we perform electron-phonon coupling calculations for 1058 of them to establish a large and systematic database of BCS superconducting properties. Using the McMillan-Allen-Dynes formula, we identify 105 dynamically stable materials with transition temperatures, T C ≥ 5 K. Additionally, we analyze trends in our dataset and individual materials including MoN, VC, VTe, KB 6 , Ru 3 NbC, V 3 Pt, ScN, LaN 2 , RuO 2 , and TaC. We demonstrate that deep-learning(DL) models can predict superconductor properties faster than direct first-principles computations. Notably, we find that by predicting the Eliashberg function as an intermediate quantity, we can improve model performance versus a direct DL prediction of T C . We apply the trained models on the crystallographic open database and pre-screen candidates for further DFT calculations. Superconductivity ; Density functional theory ; Condensed matter physics ; BCS theory ; Workflow ; Superconducting transition temperature ; Transition temperature ; Physics ; Function (biology) ; Debye model ; Materials science ; Statistical physics ; Computer science ; Quantum mechanics ; Database ; Pairing Machine Learning in Materials Science ; Inorganic Chemistry and Materials ; Electronic and Structural Properties of Oxides