jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Ivan Antolović | Jadran Vrabec | Martin Klajmon
Source: Molecular Pharmaceutics (article, 2024-07-30)
Field: Materials Science — Materials Chemistry

COSMOPharm: Drug–Polymer Compatibility of Pharmaceutical Amorphous Solid Dispersions from COSMO-SAC The quantum mechanics-aided COSMO-SAC activity coefficient model is applied and systematically examined for predicting the thermodynamic compatibility of drugs and polymers. The drug-polymer compatibility is a key aspect in the rational selection of optimal polymeric carriers for pharmaceutical amorphous solid dispersions (ASD) that enhance drug bioavailability. The drug-polymer compatibility is evaluated in terms of both solubility and miscibility, calculated using standard thermodynamic equilibrium relations based on the activity coefficients predicted by COSMO-SAC. As inherent to COSMO-SAC, our approach relies only on quantum-mechanically derived σ-profiles of the considered molecular species and involves no parameter fitting to experimental data. All σ-profiles used were determined in this work, with those of the polymers being derived from their shorter oligomers by replicating the properties of their central monomer unit(s). Quantitatively, COSMO-SAC achieved an overall average absolute deviation of 13% in weight fraction drug solubility predictions compared to experimental data. Qualitatively, COSMO-SAC correctly categorized different polymer types in terms of their compatibility with drugs and provided meaningful estimations of the amorphous-amorphous phase separation. Furthermore, we analyzed the sensitivity of the COSMO-SAC results for ASD to different model configurations and σ-profiles of polymers. In general, while the free volume and dispersion terms exerted a limited effect on predictions, the structures of oligomers used to produce σ-profiles of polymers appeared to be more important, especially in the case of strongly interacting polymers. Explanations for these observations are provided. COSMO-SAC proved to be an efficient method for compatibility prediction and polymer screening in ASD, particularly in terms of its performance-cost ratio, as it relies only on first-principles calculations for the considered molecular species. The open-source nature of both COSMO-SAC and the Python-based tool COSMOPharm, developed in this work for predicting the API-polymer thermodynamic compatibility, invites interested readers to explore and utilize this method for further research or assistance in the design of pharmaceutical formulations. Polymer ; Miscibility ; Amorphous solid ; Compatibility (geochemistry) ; Solubility ; Thermodynamics ; Hildebrand solubility parameter ; COSMO-RS ; Chemistry ; Materials science ; Chemical physics ; Organic chemistry ; Physics ; Composite material Crystallization and Solubility Studies ; Analytical Chemistry and Chromatography ; Drug Solubulity and Delivery Systems
Authors: Xinyi Dai | Wei Nie | Hua Shen | Hans‐Günther Machens | Kai O. Böker | Shahed Taheri | Wolfgang Lehmann | Yi Shen | Arndt F. Schilling
Source: Regenerative Biomaterials (review, 2024-12-03)
Field: Materials Science — Biomaterials

Electrospinning based biomaterials for biomimetic fabrication, bioactive protein delivery and wound regenerative repair Electrospinning is a remarkably straightforward and adaptable technique that can be employed to process an array of synthetic and natural materials, resulting in the production of nanoscale fibers. It has emerged as a novel technique for biomedical applications and has gained increasing popularity in the research community in recent times. In the context of tissue repair and tissue engineering, there is a growing tendency toward the integration of biomimetic scaffolds and bioactive macromolecules, particularly proteins and growth factors. The design of 'smart' systems provides not merely physical support, but also microenvironmental cues that can guide regenerative tissue repair. Electrospun nanofibrous matrices are regarded as a highly promising tool in this area, as they can serve as both an extracellular matrix (ECM)-mimicking scaffold and a vehicle for the delivery of bioactive proteins. Their highly porous architecture and high surface-to-volume ratio facilitate the loading of drugs and mass transfer. By employing a judicious selection of materials and processing techniques, there is considerable flexibility in efficiently customizing nanofiber architecture and incorporating bioactive proteins. This article presents a review of the strategies employed for the structural modification and protein delivery of electrospun nanofibrous materials, with a focus on the objective of achieving a tailored tissue response. The article goes on to discuss the challenges currently facing the field and to suggest future research directions. Electrospinning ; Fabrication ; Nanotechnology ; Regenerative medicine ; Chemistry ; Materials science ; Polymer ; Composite material ; Medicine Electrospun Nanofibers in Biomedical Applications ; Silk-based biomaterials and applications ; Advanced Sensor and Energy Harvesting Materials
Authors: Yeonsu Jeong | Bin Han | Adrián Tamayo | Nathalie Claes | Sara Bals | Paolo Samorı́
Source: ACS Nano (article, 2024-07-03)
Field: Materials Science — Materials Chemistry

Defect Engineering of MoTe<sub>2</sub> via Thiol Treatment for Type III van der Waals Heterojunction Phototransistor Molybdenum ditelluride (MoTe<sub>2</sub>) nanosheets have displayed intriguing physicochemical properties and opto-electric characteristics as a result of their tunable and small band gap (<i>E</i><sub>g</sub> ∼ 1 eV), facilitating concurrent electron and hole transport. Despite the numerous efforts devoted to the development of p-type MoTe<sub>2</sub> field-effect transistors (FETs), the presence of tellurium (Te) point vacancies has caused serious reliability issues. Here, we overcome this major limitation by treating the MoTe<sub>2</sub> surface with thiolated molecules to heal Te vacancies. Comprehensive materials and electrical characterizations provided unambiguous evidence for the efficient chemisorption of butanethiol. Our thiol-treated MoTe<sub>2</sub> FET exhibited a 10-fold increase in hole current and a positive threshold voltage shift of 25 V, indicative of efficient hole carrier doping. We demonstrated that our powerful molecular engineering strategy can be extended to the controlled formation of van der Waals heterostructures by developing an n-SnS<sub>2</sub>/thiol-MoTe<sub>2</sub> junction FET (thiol-JFET). Notably, the thiol-JFET exhibited a significant negative photoresponse with a responsivity of 50 A W<sup>-1</sup> and a fast response time of 80 ms based on band-to-band tunneling. More interestingly, the thiol-JFET displayed a gate tunable trimodal photodetection comprising two photoactive modes (positive and negative photoresponse) and one photoinactive mode. These findings underscore the potential of molecular engineering approaches in enhancing the performance and functionality of MoTe<sub>2</sub>-based nanodevices as key components in advanced 2D-based optoelectronics. Photodiode ; Heterojunction ; van der Waals force ; Materials science ; Optoelectronics ; Thiol ; Nanotechnology ; Chemistry ; Molecule ; Organic chemistry 2D Materials and Applications ; MXene and MAX Phase Materials ; Perovskite Materials and Applications
Authors: Yuan Zhang | Wanpeng Yu | Lei Zhang | Peifeng Li
Source: Journal of Advanced Research (review, 2024-04-23)
Field: Materials Science — Materials Chemistry

Nanozyme‐based visual diagnosis and therapeutics for myocardial infarction: The application and strategy We describe the application of nanozymes in the diagnosis and therapy of MI, and discuss the new strategies for improving the diagnosis and treatment of MI. We review in detail the applications of nanozymes to achieve highly sensitive detection of biomarkers of MI. Due to their unique enzyme catalytic capabilities, nanozymes have the ability to sensitively detect biomolecules through colorimetric, fluorescent, and electrochemical assays. In addition, nanozymes exhibit excellent antioxidase-mimicking activity to treat MI by modulating reduction/oxidation (REDOX) homeostasis. Nanozymes can also passively or actively target MI tissue sites, thereby protecting ischemic myocardial tissue and reducing the infarct area. These innovative applications of nanozymes in the field of biomedicine have shown promising results in the diagnosis and treatment of MI, offering a novel therapeutic strategy. Chemistry ; Nanotechnology ; Materials science Advanced Nanomaterials in Catalysis ; Electrochemical sensors and biosensors ; Nanoplatforms for cancer theranostics
Authors: Asmaa Atallah El-Sawah | Noura El‐Ahmady El‐Naggar | Heba Eldegla | Hoda M. Soliman
Source: Scientific Reports (article, 2024-03-15)
Field: Materials Science — Biomaterials

Bionanofactory for green synthesis of collagen nanoparticles, characterization, optimization, in-vitro and in-vivo anticancer activities Collagen nanoparticles (collagen-NPs) are promising biological polymer nanoparticles due to their exceptional biodegradability and biocompatibility. Collagen-NPs were bio-fabricated from pure marine collagen using the cell-free supernatant of a newly isolated strain, Streptomyces sp. strain NEAA-3. Streptomyces sp. strain NEAA-3 was identified as Streptomyces plicatus strain NEAA-3 based on its cultural, morphological, physiological properties and 16S rRNA sequence analysis. The sequence data has been deposited under accession number OR501412.1 in the GenBank database. The face-centered central composite design (FCCD) was used to improve collagen-NPs biosynthesis. The maximum yield of collagen-NPs was 9.33 mg/mL with a collagen concentration of 10 mg/mL, an initial pH of 7, an incubation time of 72 h, and a temperature of 35 °C. Using the desirability function approach, the collagen-NPs biosynthesis obtained after FCCD optimization (9.53 mg/mL) was 3.92 times more than the collagen-NPs biosynthesis obtained before optimization process (2.43 mg/mL). The TEM analysis of collagen-NPs revealed hollow sphere nanoscale particles with an average diameter of 33.15 ± 10.02 nm. FTIR spectra confirmed the functional groups of the collagen, collagen-NPs and the cell-free supernatant that are essential for the efficient capping of collagen-NPs. The biosynthesized collagen-NPs exhibited antioxidant activity and anticancer activity against HeP-G2, MCF-7 and HCT116 cell lines. Collagen-NPs assessed as an effective drug loading carrier with methotrexate (MTX), a chemotherapeutic agent. The TEM analysis revealed that the average size of MTX-loaded collagen-NPs was 35.4 ± 8.9 nm. The percentages of drug loading (DL%) and encapsulation efficiency (EE%) were respectively 22.67 and 45.81%. Biocompatibility ; Chemistry ; Streptomyces ; In vivo ; Nanoparticle ; In vitro ; Strain (injury) ; Nuclear chemistry ; Biosynthesis ; Viability assay ; Biochemistry ; Materials science ; Nanotechnology ; Enzyme ; Bacteria ; Organic chemistry ; Biology ; Biotechnology Collagen: Extraction and Characterization ; Bone Tissue Engineering Materials ; Protein Hydrolysis and Bioactive Peptides
Authors: Qian Zhang | RuPeng Luan | Ming Wang | Jinmeng Zhang | Yujie Feng | Ping Yang | Lin Qiu
Source: Plants (review, 2024-11-02)
Field: Chemistry — Analytical Chemistry

Research Progress of Spectral Imaging Techniques in Plant Phenotype Studies Spectral imaging technique has been widely applied in plant phenotype analysis to improve plant trait selection and genetic advantages. The latest developments and applications of various optical imaging techniques in plant phenotypes were reviewed, and their advantages and applicability were compared. X-ray computed tomography (X-ray CT) and light detection and ranging (LiDAR) are more suitable for the three-dimensional reconstruction of plant surfaces, tissues, and organs. Chlorophyll fluorescence imaging (ChlF) and thermal imaging (TI) can be used to measure the physiological phenotype characteristics of plants. Specific symptoms caused by nutrient deficiency can be detected by hyperspectral and multispectral imaging, LiDAR, and ChlF. Future plant phenotype research based on spectral imaging can be more closely integrated with plant physiological processes. It can more effectively support the research in related disciplines, such as metabolomics and genomics, and focus on micro-scale activities, such as oxygen transport and intercellular chlorophyll transmission. Multispectral image ; Hyperspectral imaging ; Phenomics ; Remote sensing ; Phenotype ; Spectral imaging ; Environmental science ; Computational biology ; Biology ; Genomics ; Geography Spectroscopy and Chemometric Analyses ; Remote Sensing in Agriculture ; Isotope Analysis in Ecology
Authors: Yanhui Li | Zhouyang Bai | Limei Xing | Qian Zhang | Shaoming Ding | Yinan Zhang | Pengfei Gao | Zhihong Yu | Donghai Xu
Source: Applied Sciences (article, 2024-03-11)
Field: Materials Science — Materials Chemistry

Corrosion Monitoring Techniques in Subcritical and Supercritical Water Environments A series of advanced equipment exposed to sub-/supercritical water environments at high temperatures, high pressures, and extreme water chemistry with high salt and dissolved oxygen content faces serious corrosion problems. Obtaining on-site corrosion data for typical materials in harsh environments is crucial for operating and maintaining related equipment and optimizing various corrosion prediction models. First, this article introduces the advantages and disadvantages, usage scenarios, and future development potential of several in situ monitoring technologies, including ultrasonic thickness measurement, the infrared thermography method, microwave imaging, eddy current detection, and acoustic emission. Considering the importance of electrochemical corrosion data in revealing microscale and nanoscale corrosion mechanisms, in situ testing techniques such as electrical resistance probes, electrochemical corrosion potential, electrochemical impedance spectroscopy, and electrochemical noise that can be applied to sub-/supercritical water systems were systematically discussed. The testing platform and typical data obtained were discussed with thick and heavy colors to establish a mechanical prediction model for corrosion behavior. It is of great significance to promote the development of corrosion monitoring techniques, such as breaking through testing temperature limitations and broadening the industrial application scenarios and maturity. Corrosion ; Supercritical fluid ; Microscale chemistry ; Materials science ; Corrosion monitoring ; Electrochemical noise ; Dielectric spectroscopy ; Environmental science ; Process engineering ; Metallurgy ; Electrochemistry ; Electrode ; Engineering ; Chemistry Corrosion Behavior and Inhibition ; Hydrogen embrittlement and corrosion behaviors in metals ; Thermography and Photoacoustic Techniques
Authors: Vahid Karimzadegan | Manoj Koirala | Sajjad Sobhanverdi | Natacha Mérindol | Bharat Bhusan Majhi | Sarah‐Eve Gélinas | Vitaliy I. Timokhin | John Ralph | Mehran Dastmalchi | Isabel Desgagné‐Penix
Source: Plant Physiology and Biochemistry (article, 2024-04-06)
Field: Chemistry — Organic Chemistry

Characterization of cinnamate 4-hydroxylase (CYP73A) and p-coumaroyl 3′-hydroxylase (CYP98A) from Leucojum aestivum, a source of Amaryllidaceae alkaloids Phenylpropanoid ; Caffeic acid ; Biochemistry ; Cytochrome P450 ; Enzyme ; Biology ; Cinnamic acid ; Phenylalanine ammonia-lyase ; Chemistry ; Biosynthesis ; Peroxidase ; Antioxidant Chemical synthesis and alkaloids ; Plant tissue culture and regeneration ; Alkaloids: synthesis and pharmacology
Authors: Sylwia Milewska | Anna Sadowska | Natalia Stefaniuk | Iwona Misztalewska‐Turkowicz | Agnieszka Z. Wilczewska | Halina Car | Katarzyna Niemirowicz-Laskowska
Source: International Journal of Molecular Sciences (article, 2024-06-05)
Field: Materials Science — Biomaterials

Tumor-Homing Peptides as Crucial Component of Magnetic-Based Delivery Systems: Recent Developments and Pharmacoeconomical Perspective According to data from the World Health Organization (WHO), cancer is considered to be one of the leading causes of death worldwide, and new therapeutic approaches, especially improved novel cancer treatment regimens, are in high demand. Considering that many chemotherapeutic drugs tend to have poor pharmacokinetic profiles, including rapid clearance and limited on-site accumulation, a combined approach with tumor-homing peptide (THP)-functionalized magnetic nanoparticles could lead to remarkable improvements. This is confirmed by an increasing number of papers in this field, showing that the on-target peptide functionalization of magnetic nanoparticles improves their penetration properties and ensures tumor-specific binding, which results in an increased clinical response. This review aims to highlight the potential applications of THPs in combination with magnetic carriers across various fields, including a pharmacoeconomic perspective. Homing (biology) ; Peptide ; Nanotechnology ; Cancer therapy ; Magnetic nanoparticles ; Drug delivery ; Medicine ; Cancer research ; Pharmacology ; Computer science ; Bioinformatics ; Chemistry ; Computational biology ; Nanoparticle ; Cancer ; Biology ; Internal medicine ; Materials science ; Biochemistry Nanoparticle-Based Drug Delivery ; RNA Interference and Gene Delivery ; Advanced biosensing and bioanalysis techniques
Authors: Ronald Márquez | Jesús F. Ontiveros | Véronique Nardello‐Rataj | Nicolas Sanson | François Lequeux | Valérie Molinier
Source: Chemical Engineering Journal (article, 2024-06-26)
Field: Chemistry — Analytical Chemistry

Formulating stable surrogate wood pyrolysis oil-in-oil (O/O) emulsions: The role of asphaltenes evidenced by interfacial dilational rheology Asphaltene ; Rheology ; Emulsion ; Chemical engineering ; Pyrolysis ; Coalescence (physics) ; Petroleum ; Materials science ; Oil droplet ; Organic chemistry ; Chemistry ; Composite material Petroleum Processing and Analysis ; Enhanced Oil Recovery Techniques ; Lignin and Wood Chemistry
Authors: Jeremy O. Richardson
Source: The Journal of Physical Chemistry Letters (review, 2024-07-12)
Field: Chemistry — Physical and Theoretical Chemistry

Nonadiabatic Tunneling in Chemical Reactions Quantum tunneling can have a dramatic effect on chemical reaction rates. In nonadiabatic reactions such as electron transfers or spin crossovers, nuclear tunneling effects can be even stronger than for adiabatic proton transfers. Ring-polymer instanton theory enables molecular simulations of tunneling in full dimensionality and has been shown to be far more reliable than commonly used separable approximations. First-principles instanton calculations predict significant nonadiabatic tunneling of heavy atoms even at room temperature and give excellent agreement with experimental measurements for the intersystem crossing of two nitrenes in cryogenic matrix isolation, the spin-forbidden relaxation of photoexcited thiophosgene in the gas phase, and singlet oxygen deactivation in water at ambient conditions. Finally, an outlook of further theoretical developments is discussed. Intersystem crossing ; Quantum tunnelling ; Adiabatic process ; Chemistry ; Nitrene ; Spin (aerodynamics) ; Proton ; Relaxation (psychology) ; Singlet state ; Instanton ; Singlet fission ; Surface hopping ; Chemical physics ; Atomic physics ; Molecular physics ; Physics ; Condensed matter physics ; Quantum mechanics ; Excited state ; Thermodynamics Chemical Reactions and Mechanisms ; Molecular Junctions and Nanostructures ; Photochemistry and Electron Transfer Studies
Authors: Nathalie Proos Vedin | Sílvia Escayola | Slavko Radenković | Miquel Solà | Henrik Ottosson
Source: The Journal of Physical Chemistry A (article, 2024-05-24)
Field: Chemistry — Organic Chemistry

The <i>n</i> ,π* States of Heteroaromatics: When are They the Lowest Excited States and in What Way Can They Be Aromatic or Antiaromatic? Heteroaromatic molecules are found in areas ranging from biochemistry to photovoltaics. We analyze the <i>n</i>,π* excited states of 6π-electron heteroaromatics with in-plane lone pairs (<i>n</i><sub>σ</sub>, herein <i>n</i>) and use qualitative theory and quantum chemical computations, starting at Mandado's 2<i>n</i> + 1 rule for aromaticity of separate spins. After excitation of an electron from <i>n</i> to π*, a (4<i>n</i> + 2)π-electron species has 2<i>n</i> + 2 π<sub>α</sub>-electrons and 2<i>n</i> + 1 π<sub>β</sub>-electrons (or <i>vice versa</i>) and becomes π<sub>α</sub>-antiaromatic and π<sub>β</sub>-aromatic. Yet, the antiaromatic π<sub>α</sub>- and aromatic π<sub>β</sub>-components seldom cancel, leading to residuals with aromatic or antiaromatic character. We explore vertically excited triplet <i>n</i>,π* states (<sup>3</sup><i>n</i>,π*), which are most readily analyzed, but also singlet <i>n</i>,π* states (<sup>1</sup><i>n</i>,π*), and explain which compounds have <i>n</i>,π* states with aromatic residuals as their lowest excited states (e.g., pyrazine and the phenyl anion). If the π<sub>β</sub>-electron population becomes more (less) uniformly distributed upon excitation, the system will have an (anti)aromatic residual. Among isomers, the one that has the most aromatic residual in <sup>3</sup><i>n</i>,π* is often of the lowest energy in this state. Five-membered ring heteroaromatics with one or two N, O, and/or S atoms never have <i>n</i>,π* states as their first excited states (T<sub>1</sub> and S<sub>1</sub>), while this is nearly always the case for six-membered ring heteroaromatics with electropositive heteroatoms and/or highly symmetric (<i>D</i><sub>2<i>h</i></sub>) diheteroaromatics. For the complete compound set, there is a modest correlation between the (anti)aromatic character of the <i>n</i>,π* state and the energy gap between the lowest <i>n</i>,π* and π,π* states (<i>R</i><sup>2</sup> = 0.42), while it is stronger for monosubstituted pyrazines (<i>R</i><sup>2</sup> = 0.84). Antiaromaticity ; Excited state ; Chemistry ; Aromaticity ; Physics ; Atomic physics ; Organic chemistry Synthesis and Properties of Aromatic Compounds ; Luminescence and Fluorescent Materials ; Molecular spectroscopy and chirality
Authors: Yuewen Yu | Wenliang Chen | Hanwen Zhang | Rong Liu | Chenxi Li
Source: Foods (article, 2024-03-22)
Field: Chemistry — Analytical Chemistry

Discrimination among Fresh, Frozen–Stored and Frozen–Thawed Beef Cuts by Hyperspectral Imaging The detection of the storage state of frozen meat, especially meat frozen-thawed several times, has always been important for food safety inspections. Hyperspectral imaging (HSI) is widely applied to detect the freshness and quality of meat or meat products. This study investigated the feasibility of the low-cost HSI system, combined with the chemometrics method, to classify beef cuts among fresh (F), frozen-stored (F-S), frozen-thawed three times (F-T-3) and frozen-thawed five times (F-T-5). A compact, low-cost HSI system was designed and calibrated for beef sample measurement. The classification model was developed for meat analysis with a method to distinguish fat and muscle, a CARS algorithm to extract the optimal wavelength subset and three classifiers to identify each beef cut among different freezing processes. The results demonstrated that classification models based on feature variables extracted from differentiated tissue spectra achieved better performances, with ACCs of 92.75% for PLS-DA, 97.83% for SVM and 95.03% for BP-ANN. A visualization map was proposed to provide detailed information about the changes in freshness of beef cuts after freeze-thawing. Furthermore, this study demonstrated the potential of implementing a reasonably priced HSI system in the food industry. Hyperspectral imaging ; Chemometrics ; Food science ; Food products ; Artificial intelligence ; Computer science ; Pattern recognition (psychology) ; Mathematics ; Chemistry ; Machine learning Spectroscopy and Chemometric Analyses ; Meat and Animal Product Quality ; Advanced Chemical Sensor Technologies