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Molecules (Basel, Switzerland) Mar 2022The title compound was synthesized and structurally characterized. Theoretical IR, NMR (with the GIAO technique), UV, and nonlinear optical properties (NLO) in four...
The title compound was synthesized and structurally characterized. Theoretical IR, NMR (with the GIAO technique), UV, and nonlinear optical properties (NLO) in four different solvents were calculated for the compound. The calculated HOMO-LUMO energies using time-dependent (TD) DFT revealed that charge transfer occurs within the molecule, and probable transitions in the four solvents were identified. The in silico absorption, distribution, metabolism, and excretion (ADME) analysis was performed in order to determine some physicochemical, lipophilicity, water solubility, pharmacokinetics, drug-likeness, and medicinal properties of the molecule. Finally, molecular docking calculation was performed, and the results were evaluated in detail.
Topics: Hydrazines; Models, Molecular; Molecular Conformation; Molecular Docking Simulation; Quantum Theory; Solvents; Spectrophotometry, Ultraviolet; Spectroscopy, Fourier Transform Infrared; Spectrum Analysis, Raman; Thermodynamics; Triazoles; Vibration
PubMed: 35408592
DOI: 10.3390/molecules27072193 -
Nature Communications Feb 2024Lipids play crucial roles in many biological processes. Mapping spatial distributions and examining the metabolic dynamics of different lipid subtypes in cells and...
Lipids play crucial roles in many biological processes. Mapping spatial distributions and examining the metabolic dynamics of different lipid subtypes in cells and tissues are critical to better understanding their roles in aging and diseases. Commonly used imaging methods (such as mass spectrometry-based, fluorescence labeling, conventional optical imaging) can disrupt the native environment of cells/tissues, have limited spatial or spectral resolution, or cannot distinguish different lipid subtypes. Here we present a hyperspectral imaging platform that integrates a Penalized Reference Matching algorithm with Stimulated Raman Scattering (PRM-SRS) microscopy. Using this platform, we visualize and identify high density lipoprotein particles in human kidney, a high cholesterol to phosphatidylethanolamine ratio inside granule cells of mouse hippocampus, and subcellular distributions of sphingosine and cardiolipin in human brain. Our PRM-SRS displays unique advantages of enhanced chemical specificity, subcellular resolution, and fast data processing in distinguishing lipid subtypes in different organs and species.
Topics: Animals; Mice; Humans; Microscopy; Nonlinear Optical Microscopy; Spectrum Analysis, Raman; Lipids
PubMed: 38383552
DOI: 10.1038/s41467-024-45576-6 -
Journal of Mass Spectrometry : JMS May 2022This perspective gives an overview of the action spectroscopy methods for measurements of electronic, vibrational, and rotational spectra of mass-selected ions in the... (Review)
Review
This perspective gives an overview of the action spectroscopy methods for measurements of electronic, vibrational, and rotational spectra of mass-selected ions in the gas phase. We classify and give a short overview of the existing experimental approaches in this field. There is currently a plethora of names used for, essentially, the same techniques. Hence within this overview, we scrutinized the notations and suggested terms to be generally used. The selection was either driven by making the name unique and straightforward or the term being the most broadly used one. We believe that a simplification and a unification of the notation in ion spectroscopy can make this field better accessible for experts outside the mass spectrometry community where the applications of gas-phase action ion spectroscopy can make a large impact.
Topics: Ions; Mass Spectrometry; Spectrum Analysis
PubMed: 35434805
DOI: 10.1002/jms.4826 -
Optics Express Jul 2022We demonstrate a 2 mm diameter highly multimodal nonlinear micro-endoscope allowing label-free imaging of biological tissues. The endoscope performs multiphoton...
We demonstrate a 2 mm diameter highly multimodal nonlinear micro-endoscope allowing label-free imaging of biological tissues. The endoscope performs multiphoton fluorescence (3-photon, 2-photon), harmonic generation (second-SHG and third-THG) and coherent anti-Stokes Raman scattering (CARS) imaging over a field of view of 200 µm. The micro-endoscope is based on a double-clad antiresonant hollow core fiber featuring a high transmission window (850 nm to 1800 nm) that is functionalized with a short piece of graded-index (GRIN) fiber. When combined with a GRIN micro-objective, the micro-endoscope achieves a 1.1 µm point spread function (PSF). We demonstrate 3-photon, 2-photon, THG, SHG, and CARS high resolution images of unlabelled biological tissues.
Topics: Endoscopes; Spectrum Analysis, Raman
PubMed: 36237042
DOI: 10.1364/OE.462361 -
Molecules (Basel, Switzerland) Feb 2021Advances in vibrational spectroscopy have propelled new insights into the molecular composition and structure of biological tissues. In this review, we discuss common... (Review)
Review
Advances in vibrational spectroscopy have propelled new insights into the molecular composition and structure of biological tissues. In this review, we discuss common modalities and techniques of vibrational spectroscopy, and present key examples to illustrate how they have been applied to enrich the assessment of connective tissues. In particular, we focus on applications of Fourier transform infrared (FTIR), near infrared (NIR) and Raman spectroscopy to assess cartilage and bone properties. We present strengths and limitations of each approach and discuss how the combination of spectrometers with microscopes (hyperspectral imaging) and fiber optic probes have greatly advanced their biomedical applications. We show how these modalities may be used to evaluate virtually any type of sample (ex vivo, in situ or in vivo) and how "spectral fingerprints" can be interpreted to quantify outcomes related to tissue composition and quality. We highlight the unparalleled advantage of vibrational spectroscopy as a label-free and often nondestructive approach to assess properties of the extracellular matrix (ECM) associated with normal, developing, aging, pathological and treated tissues. We believe this review will assist readers not only in better understanding applications of FTIR, NIR and Raman spectroscopy, but also in implementing these approaches for their own research projects.
Topics: Animals; Bone and Bones; Cartilage; Connective Tissue; Fiber Optic Technology; Humans; Spectroscopy, Fourier Transform Infrared; Spectroscopy, Near-Infrared; Spectrum Analysis, Raman
PubMed: 33572384
DOI: 10.3390/molecules26040922 -
International Journal of Molecular... Nov 2022Surface-enhanced Raman spectroscopy (SERS) is powerful for structural characterization of biomolecules under physiological condition. Owing to its high sensitivity and... (Review)
Review
Surface-enhanced Raman spectroscopy (SERS) is powerful for structural characterization of biomolecules under physiological condition. Owing to its high sensitivity and selectivity, SERS is useful for probing intrinsic structural information of proteins and is attracting increasing attention in biophysics, bioanalytical chemistry, and biomedicine. This review starts with a brief introduction of SERS theories and SERS methodology of protein structural characterization. SERS-active materials, related synthetic approaches, and strategies for protein-material assemblies are outlined and discussed, followed by detailed discussion of SERS spectroscopy of proteins with and without cofactors. Recent applications and advances of protein SERS in biomarker detection, cell analysis, and pathogen discrimination are then highlighted, and the spectral reproducibility and limitations are critically discussed. The review ends with a conclusion and a discussion of current challenges and perspectives of promising directions.
Topics: Spectrum Analysis, Raman; Reproducibility of Results; Proteins
PubMed: 36430342
DOI: 10.3390/ijms232213868 -
Chemical Reviews Aug 2020Vibrational spectroscopy is an essential tool in chemical analyses, biological assays, and studies of functional materials. Over the past decade, various coherent... (Review)
Review
Vibrational spectroscopy is an essential tool in chemical analyses, biological assays, and studies of functional materials. Over the past decade, various coherent nonlinear vibrational spectroscopic techniques have been developed and enabled researchers to study time-correlations of the fluctuating frequencies that are directly related to solute-solvent dynamics, dynamical changes in molecular conformations and local electrostatic environments, chemical and biochemical reactions, protein structural dynamics and functions, characteristic processes of functional materials, and so on. In order to gain incisive and quantitative information on the local electrostatic environment, molecular conformation, protein structure and interprotein contacts, ligand binding kinetics, and electric and optical properties of functional materials, a variety of vibrational probes have been developed and site-specifically incorporated into molecular, biological, and material systems for time-resolved vibrational spectroscopic investigation. However, still, an all-encompassing theory that describes the vibrational solvatochromism, electrochromism, and dynamic fluctuation of vibrational frequencies has not been completely established mainly due to the intrinsic complexity of intermolecular interactions in condensed phases. In particular, the amount of data obtained from the linear and nonlinear vibrational spectroscopic experiments has been rapidly increasing, but the lack of a quantitative method to interpret these measurements has been one major obstacle in broadening the applications of these methods. Among various theoretical models, one of the most successful approaches is a semiempirical model generally referred to as the vibrational spectroscopic map that is based on a rigorous theory of intermolecular interactions. Recently, genetic algorithm, neural network, and machine learning approaches have been applied to the development of vibrational solvatochromism theory. In this review, we provide comprehensive descriptions of the theoretical foundation and various examples showing its extraordinary successes in the interpretations of experimental observations. In addition, a brief introduction to a newly created repository Web site (http://frequencymap.org) for vibrational spectroscopic maps is presented. We anticipate that a combination of the vibrational frequency map approach and state-of-the-art multidimensional vibrational spectroscopy will be one of the most fruitful ways to study the structure and dynamics of chemical, biological, and functional molecular systems in the future.
Topics: Humans; Models, Chemical; Proteins; Spectrum Analysis; Spectrum Analysis, Raman; Static Electricity; Vibration
PubMed: 32598850
DOI: 10.1021/acs.chemrev.9b00813 -
Scientific Reports Apr 2021Preliminary study has been made of black human hair, carbon concentration of some 53%, a model in examining the potential of hair of the human head in retrospective and...
Preliminary study has been made of black human hair, carbon concentration of some 53%, a model in examining the potential of hair of the human head in retrospective and emergency biodosimetry applications, also offering effective atomic number near to that of water. The hair samples were exposed to [Formula: see text]Co gamma rays, delivering doses from 0 to 200 Gy. Structural alterations were observed, use being made of Raman and photoluminescence (PL) spectroscopy. Most prominent among the features observed in the first-order Raman spectra are the D and G peaks, appearing at 1370 [Formula: see text] and 1589 [Formula: see text] respectively, the intensity ratio [Formula: see text] indicating dose-dependent defects generation and annealing of structural alterations. The wavelengths of the PL absorption and emission peaks are found to be centred at [Formula: see text] nm and [Formula: see text] nm, respectively. The hair samples mean band gap energy ([Formula: see text]) post-irradiation was found to be [Formula: see text] eV, of the order of a semiconductor and approximately two times the [Formula: see text] of other carbon-rich materials reported via the same methodology.
Topics: Elements; Female; Gamma Rays; Hair; Humans; Luminescence; Spectrometry, X-Ray Emission; Spectrum Analysis, Raman
PubMed: 33846448
DOI: 10.1038/s41598-021-86942-4 -
Journal of Biomedical Optics Aug 2022Measurement and imaging of hemoglobin oxygenation are used extensively in the detection and diagnosis of disease; however, the applied instruments vary widely in their... (Review)
Review
SIGNIFICANCE
Measurement and imaging of hemoglobin oxygenation are used extensively in the detection and diagnosis of disease; however, the applied instruments vary widely in their depth of imaging, spatiotemporal resolution, sensitivity, accuracy, complexity, physical size, and cost. The wide variation in available instrumentation can make it challenging for end users to select the appropriate tools for their application and to understand the relative limitations of different methods.
AIM
We aim to provide a systematic overview of the field of hemoglobin imaging and sensing.
APPROACH
We reviewed the sensing and imaging methods used to analyze hemoglobin oxygenation, including pulse oximetry, spectral reflectance imaging, diffuse optical imaging, spectroscopic optical coherence tomography, photoacoustic imaging, and diffuse correlation spectroscopy.
RESULTS
We compared and contrasted the ability of different methods to determine hemoglobin biomarkers such as oxygenation while considering factors that influence their practical application.
CONCLUSIONS
We highlight key limitations in the current state-of-the-art and make suggestions for routes to advance the clinical use and interpretation of hemoglobin oxygenation information.
Topics: Hemoglobins; Oximetry; Spectrum Analysis; Tomography, Optical Coherence
PubMed: 35922891
DOI: 10.1117/1.JBO.27.8.080901 -
Food Chemistry Nov 2022Flavonoids are secondary metabolites commonly found in plants. They are known for their antioxidant properties, are part of the defense mechanisms of plants and are... (Review)
Review
Flavonoids are secondary metabolites commonly found in plants. They are known for their antioxidant properties, are part of the defense mechanisms of plants and are responsible for the pigmentation of fruit and flowers petals. Consumption foods rich in flavonoids in the daily diet brings a number of pro-health benefits - for example blood pressure regulation, delaying the aging process or anti-cancer effect. These compounds in synthetic or natural form are also used in pharmacy. The profile of flavonoid compounds can be quickly, accurately and easy determine in the test sample by using the infrared and Raman spectroscopy. Those methods are successfully used in the food and pharmaceutical industries. Spectroscopy methods allow us to determine the chemical structure of these compounds. This review describes and compares differences between the spectroscopic spectra of individual compounds with the chemical structure for the flavonoids subgroups: flavones, isoflavones, flavanones, flavonols and anthocyanins.
Topics: Anthocyanins; Antioxidants; Flavonoids; Spectroscopy, Fourier Transform Infrared; Spectrum Analysis, Raman
PubMed: 35696953
DOI: 10.1016/j.foodchem.2022.133430