jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Doddy Denise Ojeda-Hernández | Alejandro A. Canales-Aguirre | Jordi A. Matías‐Guiu | Jorge Matías‐Guiu | Ulises Gómez‐Pinedo | Juan Carlos Mateos‐Díaz
Source: International Journal of Molecular Sciences (review, 2022-10-18)
Field: Materials Science — Biomaterials

Chitosan–Hydroxycinnamic Acids Conjugates: Emerging Biomaterials with Rising Applications in Biomedicine Over the past thirty years, research has shown the huge potential of chitosan in biomedical applications such as drug delivery, tissue engineering and regeneration, cancer therapy, and antimicrobial treatments, among others. One of the major advantages of this interesting polysaccharide is its modifiability, which facilitates its use in tailor-made applications. In this way, the molecular structure of chitosan has been conjugated with multiple molecules to modify its mechanical, biological, or chemical properties. Here, we review the conjugation of chitosan with some bioactive molecules: hydroxycinnamic acids (HCAs); since these derivatives have been probed to enhance some of the biological effects of chitosan and to fine-tune its characteristics for its application in the biomedical field. First, the main characteristics of chitosan and HCAs are presented; then, the currently employed conjugation strategies between chitosan and HCAs are described; and, finally, the studied biomedical applications of these derivatives are discussed to present their limitations and advantages, which could lead to proximal therapeutic uses. Chitosan ; Drug delivery ; Nanotechnology ; Conjugated system ; Conjugate ; Biomedicine ; Materials science ; Chemistry ; Combinatorial chemistry ; Polymer ; Organic chemistry ; Bioinformatics ; Biology Nanocomposite Films for Food Packaging ; Advanced Drug Delivery Systems ; Polymer Surface Interaction Studies
Authors: Moaz M. Abdou | Mahmoud N. El‐Haddad
Source: Scientific Reports (article, 2022-09-01)
Field: Materials Science — Materials Chemistry

Synthesis of tolyl guanidine as copper corrosion inhibitor with a complementary study on electrochemical and in silico evaluation A rapid and new synthetic route for N,N'-di-o-tolyl guanidine (DTG) synthesis from cheap materials is reported. The performance of DTG as an excellent inhibitor for delaying copper (Cu) corrosion with an efficiency higher than 98% at 20 × 10<sup>-6</sup> M in an acidic solution was investigated via electrochemical measurements. These measurements included PDP, EFM, and EIS spectroscopy. The experimental data indicated that DTG has an efficient inhibiting effect on the corrosion of Cu in acidic media.The DTG was adsorbed on to the Cu surface via chemical adsorption and followed the Langmuir route. The PDP measurements revealed that DTG acted as a mixed inhibitor. Furthermore, EIS data showed that the DTG adsorbed through the metal/electrolyte interface. This resulted in forming a DTG protective layer on the Cu surface, thereby impeding the dissolution of Cu in the acidic solution. The corrosive solution containing the DTG inhibitor after immersion of the Cu specimen for 48 h, which promoted the formation of a complex between the Cu cation and DTG, was investigated via ultraviolet/visible spectroscopy. In addition, the formation of a DTG protective layer on the Cu surface was confirmed via scanning electron microscopy and atomic force microscopy analysis of the Cu surface morphology. Moreover, the active centers for interaction with the Cu surface in an acidic solution were investigated via in silico evaluation of DTG. In silico ; Guanidine ; Copper ; Electrochemistry ; Corrosion inhibitor ; Corrosion ; Chemistry ; Computational biology ; Combinatorial chemistry ; Pharmacology ; Bioinformatics ; Biochemistry ; Biology ; Electrode ; Organic chemistry Corrosion Behavior and Inhibition ; Concrete Corrosion and Durability ; Inorganic and Organometallic Chemistry
Authors: Yanfei Liu | Bin Fu | Yan‐Jun Xu | Bo Ren | Zhaohai Qin
Source: Molecules (review, 2022-10-11)
Field: Chemistry — Organic Chemistry

Advancement of Phenoxypyridine as an Active Scaffold for Pesticides Phenoxypyridine, the bioisostere of diaryl ethers, has been widely introduced into bioactive molecules as an active scaffold, which has different properties from diaryl ethers. In this paper, the bioactivities, structure-activity relationships, and mechanism of compounds containing phenoxypyridine were summarized, which may help to explore the lead compounds and discover novel pesticides with potential bioactivities. Bioisostere ; Scaffold ; Chemistry ; Pesticide ; Combinatorial chemistry ; Mechanism (biology) ; Biochemistry ; Biology ; Chemical synthesis ; Computer science Synthesis of heterocyclic compounds ; Synthesis and Biological Evaluation ; Synthesis and biological activity
Authors: Chengfei Ruan | Jiahua Zhou | Zhouxian Li | Kejia Li | Zheng Fang | Xiaolei Zhang | Mingliang Ye
Source: Analytical Chemistry (article, 2022-02-11)
Field: Chemistry — Organic Chemistry

Proteome-Wide Deconvolution of Drug Targets and Binding Sites by Lysine Reactivity Profiling Recently, numerous efforts have been devoted to identifying drug targets and binding sites in complex proteomes, which is of great importance in modern drug discovery. In this study, we developed a robust lysine reactivity profiling method to systematically study drug-binding targets and binding sites at the proteome level. This method is based on the principle that binding of a drug to a specific region of target proteins will change the reactivity of lysine residues that are located at this region, and these changes can be detected with an enrichable and lysine reactive probe. Coupled with data-independent acquisition (DIA), the known target proteins and corresponding binding sites were successfully revealed from K562 cell lysates for three model drugs: geldanamycin, staurosporine, and dasatinib. In addition, the drug-induced conformational changes of certain targets were also revealed by our method during the screening of staurosporine. The screening sensitivity of our method revealed from the screening of stuarosporine and dasatinib was comparable with that of thermal proteome profiling (TPP) or machine learning-based limited proteolysis (LiP-Quant). Overall, 21 and 4 kinase targets, including adenosine 5′-triphosphate (ATP)-binding targets, were identified for staurosporine and dasatinib in K562 cell lysates, respectively. We found that target proteins identified by TPP, LiP-Quant, and our method were complementary, emphasizing that the development of new methods that probe different properties of proteins is of great importance in drug target deconvolution. We also envision further applications of our method in proteome-wide probing multiple events that involve lysine reactivity changes. Chemistry ; Staurosporine ; Proteome ; Dasatinib ; Bromodomain ; Binding site ; Biochemistry ; Lysine ; Drug ; Computational biology ; Plasma protein binding ; Drug discovery ; Kinase ; Protein kinase A ; Acetylation ; Pharmacology ; Signal transduction ; Amino acid ; Biology ; Tyrosine kinase Click Chemistry and Applications ; Chemical Synthesis and Analysis ; Computational Drug Discovery Methods
Authors: Dorota Bartusik‐Aebisher | Zuzanna Bober | Jolanta Zalejska–Fiolka | Aleksandra Kawczyk‐Krupka | David Aebisher
Source: Molecules (review, 2022-10-01)
Field: Chemistry — Spectroscopy

Multinuclear MRI in Drug Discovery The continuous development of magnetic resonance imaging broadens the range of applications to newer areas. Using MRI, we can not only visualize, but also track pharmaceutical substances and labeled cells in both in vivo and in vitro tests. <sup>1</sup>H is widely used in the MRI method, which is determined by its high content in the human body. The potential of the MRI method makes it an excellent tool for imaging the morphology of the examined objects, and also enables registration of changes at the level of metabolism. There are several reports in the scientific publications on the use of clinical MRI for in vitro tracking. The use of multinuclear MRI has great potential for scientific research and clinical studies. Tuning MRI scanners to the Larmor frequency of a given nucleus, allows imaging without tissue background. Heavy nuclei are components of both drugs and contrast agents and molecular complexes. The implementation of hyperpolarization techniques allows for better MRI sensitivity. The aim of this review is to present the use of multinuclear MRI for investigations in drug delivery. Magnetic resonance imaging ; Hyperpolarization (physics) ; Drug discovery ; Molecular imaging ; MRI contrast agent ; In vivo ; Nuclear magnetic resonance ; Magnetic resonance spectroscopic imaging ; Computer science ; Biomedical engineering ; Medicine ; Radiology ; Nuclear magnetic resonance spectroscopy ; Bioinformatics ; Biology ; Physics Advanced NMR Techniques and Applications ; Advanced MRI Techniques and Applications ; Atomic and Subatomic Physics Research
Authors: Andres F. Suarez-Corredor | Matthäus U. Bäbler | Louise Olsson | Magnus Skoglundh | Björn Westerberg
Source: Chemical Engineering Science (article, 2022-08-05)
Field: Materials Science — Materials Chemistry

Understanding the NH3 adsorption mechanism on a vanadium-based SCR catalyst: A data-driven modeling approach Ammonia adsorption is a precondition for the selective catalytic reduction (SCR) of nitrogen oxides (NOx) to take place and it influences catalyst performance under transient conditions. For a vanadium-based SCR catalyst NH3 adsorption takes place on multiple adsorption sites over the catalyst surface with different behaviours depending on temperature, gas concentration and catalyst oxidation state. In this study, a mechanistic NH3 adsorption model within the framework of Langmuir adsorption models was developed for describing the NH3 adsorption isotherms obtained with a gas flow reactor for a vanadium-based SCR. The model was created by a data-driven modeling process, which involves different steps. First, a large set of candidate models was created systematically by combining multiple feasible adsorption mechanisms. Then, a parameter estimation workflow was performed using three different objective functions with increased complexity. Finally, a model reconciliation step was executed and a quality assessment was done for creating a unified robust model with a high degree of validity. As a result of this method, an NH3 adsorption model with five adsorption sites with different mechanisms was obtained that captures the main features from the experimental data. Furthermore, the model parameters have physical significance and relate to the adsorption strength and spatial arrangement for NH3 and water molecules. The proposed model can be used in the development of transient models with increased validity over a wide experimental region. Adsorption ; Vanadium ; Catalysis ; Chemistry ; Selective catalytic reduction ; Langmuir adsorption model ; NOx ; Chemical engineering ; Process engineering ; Inorganic chemistry ; Physical chemistry ; Engineering ; Combustion ; Organic chemistry Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Industrial Gas Emission Control
Authors: Ken Sakaushi | Aoi Watanabe | Tomoaki Kumeda | Yasushi Shibuta
Source: ACS Applied Materials & Interfaces (review, 2022-02-08)
Field: Chemistry — Electrochemistry

Fast-Decoding Algorithm for Electrode Processes at Electrified Interfaces by Mean-Field Kinetic Model and Bayesian Data Assimilation: An Active-Data-Mining Approach for the Efficient Search and Discovery of Electrocatalysts The microscopic origins of the activity and selectivity of electrocatalysts has been a long-lasting enigma since the 19th century. By applying an active-data-mining approach, employing a mean-field kinetic model and a statistical approach of Bayesian data assimilation, we demonstrate here a fast decoding to extract key properties in the kinetics of complicated electrode processes from current-potential profiles in experimental and literary data. As the proof-of-concept, kinetic parameters on the four-electron oxygen reduction reaction in the 0.1 M HClO<sub>4</sub> solution (ORR: O<sub>2</sub> + 4<i>e</i><sup>-</sup> + 4H<sup>+</sup> → 2H<sub>2</sub>O) of various platinum-based single-crystal electrocatalysts are extracted from our own experiments and third-party literature to investigate the microscopic electrode processes. Furthermore, data assimilation of the mean-field ORR model and experimental data is performed based on Bayesian inference for the inductive estimation of kinetic parameters, which sheds light on the dynamic behavior of kinetic parameters with respect to overpotential. This work shows that a fast-decoding algorithm based on a mean-field kinetic model and Bayesian data assimilation is a promising data-driven approach to extract key microscopic features of complicated electrode processes and therefore will be an important method toward building up advanced human-machine collaborations for the efficient search and discovery of high-performance electrochemical materials. Overpotential ; Data assimilation ; Computer science ; Decoding methods ; Materials science ; Bayesian probability ; Kinetic energy ; Bayesian inference ; Electrode ; Algorithm ; Data mining ; Electrochemistry ; Chemistry ; Artificial intelligence ; Physics ; Physical chemistry Electrochemical Analysis and Applications ; Machine Learning in Materials Science ; Electrocatalysts for Energy Conversion
Authors: Bo Song | Tao Liu | Siwei Yang | Jingxiang Liu | Junghui Chen
Source: Industrial & Engineering Chemistry Research (article, 2022-12-15)
Field: Materials Science — Materials Chemistry

Data-Driven Operation Modeling and Optimal Design for Batch Cooling Crystallization with a Case Study on β-LGA In this paper, a data-driven modeling and optimization method is proposed for batch operation of the cooling crystallization process based on the design of experiments (DoE) in the operation ranges of cooling rate and initial solution supersaturation. The proposed model reflecting a mapping relationship between the manipulated variables of operating conditions and the product crystal size distribution (CSD) is established by two classes of basis functions, one is the wavelet basis function for reshaping the CSD and the other is the polynomial basis function for weighting the chosen wavelet basis functions to reflect the nonlinear relationship between the manipulated variables and the size distribution of product crystals. Meanwhile, a fractional factorial design of DoE is presented to reduce the number of experiments for the above modeling, in comparison with the classical full factorial design. The optimal operating conditions are designed by introducing a comprehensive objective function that combines the information entropy of the product CSD and the ratio of desired product yield with respect to the target crystal size. A particle swarm optimization algorithm with guaranteed convergence is given to solve the nonconvex optimization problem based on the established CSD prediction model. Simulation studies and experiments on the batch seeded β-form L-glutamic acid (LGA) crystallization process are conducted to demonstrate the effectiveness and advantage of the proposed method. Particle swarm optimization ; Mathematical optimization ; Weighting ; Computer science ; Basis (linear algebra) ; Factorial experiment ; Design of experiments ; Algorithm ; Optimal design ; Fractional factorial design ; Wavelet ; Applied mathematics ; Mathematics ; Statistics Crystallization and Solubility Studies ; Process Optimization and Integration ; Advanced Control Systems Optimization
Authors: Mona A. Mohamed | Mai Abd El-AAty | Samira Moawaed | Alaa Hashad | Eman Z. Abdelaziz‎ | Hanan Othman | Ahmed Hassabo
Source: Journal of Textiles Coloration and Polymer Science (article, 2022-06-17)
Field: Materials Science — Materials Chemistry

SMART Textiles via Photochromic and Thermochromic Colorant Textronics, or electronics coupled with textiles, is a term used to describe SMART textiles. Commercial viability and public interest make science and technology an attractive field today. SMART textiles are also important in the European textile business, helping to turn the textile industry into a competitive knowledge-driven enterprise. These textiles blend expertise from a variety of areas with textile-specific requirements. Many materials and systems, as well as sensing and actuation devices, are available, however, they are incompatible with textiles and textile manufacturing methods. They might be made into a textile-friendly framework or perhaps a whole textile structure. Textiles that can perceive and adapt to changes in their surroundings are known as smart textiles. Photochromism ; Thermochromism ; Materials science ; Nanotechnology ; Chemistry ; Organic chemistry Photochromic and Fluorescence Chemistry
Authors: Keyla Fuentes | Melissa Gómez | Hernán Rebolledo | José Miguel Figueroa | Pablo Zamora | Leopoldo Naranjo
Source: Frontiers in Nanotechnology (article, 2022-12-02)
Field: Materials Science — Biomaterials

Nanomaterials in the future biotextile industry: A new cosmovision to obtain smart biotextiles For centuries, man has dominated the development of fibers and textiles to make clothing that protects them against environmental adversities, and gradually dissimilar cultural and ethnic identity traits have been created. Our garments are composed of natural elements such as animal leather, vegetable fibers, and synthetic textiles that result in ultra-resistant and durable materials. However, the textile industry has a non-sustainable character mainly because population growth will limit the use of natural resources, such as land and water, exclusively for food. At the same time, petrochemical-derived materials will gradually be replaced by more biodegradable alternatives due to their toxic accumulation in the local environment and their contribution to global climate change. The vast inventiveness of human-being is opening the possibility of replacing our clothes by mimicking, reproducing, and scaling up nature’s biosynthetic machinery through cutting-edge biotechnological approaches. Nevertheless, the new cosmovision of biotextiles must meet two requirements: 1) the appearance and performance of the clothes should be preserved to join the current textile market demand, and at the same time, 2) new functionalities should be incorporated into our clothes to embrace the impressive technological advances occurring day to day. In this regard, nanotechnological developments will be able to provide the desired properties so that the textile industry can provide bio-based materials enhanced with nanotechnology-based intelligent functionalities. This perspective article discloses nano-biotechnological approaches to address the challenge of dressing up future societies and new material consciousness. Clothing ; Nanotechnology ; Natural (archaeology) ; Textile ; Population ; Business ; Architectural engineering ; Engineering ; Commerce ; Materials science ; Political science ; Sociology Electrospun Nanofibers in Biomedical Applications ; Microplastics and Plastic Pollution ; Nanoparticles: synthesis and applications
Authors: Joaquín Faneca | Sebastian Meyer | Frédéric Y. Gardes | Dmitry N. Chigrin
Source: Optical Materials Express (article, 2022-03-21)
Field: Materials Science — Materials Chemistry

Graphene microheater for phase change chalcogenides based integrated photonic components [Invited] In order to effectively control the state of an active integrated photonic component based on chalcogenide phase change materials, an efficient microheater operating at low voltage is required. Here, we report on the design of a graphene based microheater. The proposed system contains two separate graphene layers between which the phase change material cell of Ge 2 Sb 2 Te 5 is placed. Three distinct switching possibilities are explored, using only the bottom layer, only the top layer or both graphene layers. A detailed investigation of the heater parameters is performed to optimise switching performance. A self-consistent multiphysics simulation of the crystallization process in the phase change material cell is conducted demonstrating the switching capabilities of the proposed design. Microheater ; Graphene ; Materials science ; Multiphysics ; Optoelectronics ; Chalcogenide ; Photonics ; Phase (matter) ; Layer (electronics) ; Metamaterial ; Nanotechnology ; Phase change ; Engineering physics ; Fabrication ; Finite element method Phase-change materials and chalcogenides ; Photonic and Optical Devices ; Neural Networks and Reservoir Computing
Authors: Maryam Karimi-Jafari | Ahmad Ziaee | Emmet O’Reilly | Denise M. Croker | Gavin Walker
Source: Pharmaceutics (article, 2022-03-13)
Field: Materials Science — Materials Chemistry

Formation of Ciprofloxacin–Isonicotinic Acid Cocrystal Using Mechanochemical Synthesis Routes—An Investigation into Critical Process Parameters The mechanochemical synthesis of cocrystals has been introduced as a promising approach of formulating poorly water-soluble active pharmaceutical ingredients (APIs). In this study, hot-melt extrusion (HME) as a continuous process and grinding and ball milling as batch processes were employed to explore the feasibility of cocrystallization. Ciprofloxacin (CIP) and isonicotinic acid (INCA) were selected as the model API and coformer. CIP-INCA cocrystal was produced in all techniques. It was revealed that higher cocrystal content could be achieved at longer durations of grinding and ball milling. However, milling for more than 10 min led to increased co-amorphous content instead of cocrystal. A design of experiment (DoE) approach was used for deciphering the complex correlation of screw configuration, screw speed, and temperature as HME process parameters and their respective effect on final relative cocrystal yield. Statistical analysis showed that screw configuration, temperature, and their interaction were the most critical factors affecting cocrystallization. Interestingly, screw speed had minimal impact on the relative cocrystallization yield. Cocrystallization led to increased dissolution rate of CIP in phosphate buffer up to 2.5-fold. Overall, this study shed a light on the potential of mechanochemical synthesis techniques with special focus on HME as a continuous process for producing cocrystals. Cocrystal ; Materials science ; Amorphous solid ; Mechanochemistry ; Grinding ; Ball mill ; Isonicotinic acid ; Dissolution ; Extrusion ; Chemical engineering ; Nanotechnology ; Chemistry ; Crystallography ; Metallurgy ; Organic chemistry ; Molecule ; Hydrogen bond Crystallization and Solubility Studies ; Crystallography and molecular interactions ; Drug Solubulity and Delivery Systems