Comparison of Multiple NIR Instruments for the Quantitative Evaluation of Grape Seed and Other Polyphenolic Extracts with High Chemical Similarities.

Grape seed extract (GSE), one of the world's bestselling dietary supplements, is prone to frequent adulteration with chemically similar compounds. These frauds can go unnoticed within the supply chain due to the use of unspecific standard analytical methods for quality control. This research aims to develop a near-infrared spectroscopy (NIRS) method for the rapid and non-destructive quantitative evaluation of GSE powder in the presence of multiple additives.

Exploring near-infrared spectroscopy and hyperspectral imaging as novel characterization methods for anaerobic gut fungi.

Neocallimastigomycota are a phylum of anaerobic gut fungi (AGF) that inhabit the gastrointestinal tract of herbivores and play a pivotal role in plant matter degradation. Their identification and characterization with marker gene regions has long been hampered due to the high inter- and intraspecies length variability in the commonly used fungal marker gene region internal transcribed spacer (ITS). While recent research has improved methodology (i.

Transferrin Receptor-Mediated Cellular Uptake of Fluorinated Chlorido[,'-bis(salicylidene)-1,2-phenylenediamine]iron(III) Complexes.

Fluorinated chlorido[salophene]iron(III) complexes (salophene = ,'-bis(salicylidene)-1,2-phenylenediamine) are promising anticancer agents. Apoptosis and necrosis induction have already been described as part of their mode of action. However, the involvement of ferroptosis in cell death induction, as confirmed for other chlorido[salophene]iron(III) complexes, has not yet been investigated.

Design, synthesis, and biological evaluation of novel halogenated chlorido[N,N'-bis(salicylidene)-1,2-bis(3-methoxyphenyl)ethylenediamine]iron(III) complexes as anticancer agents.

Iron(III) complexes based on N,N´-bis(salicylidene)ethylenediamine (salene) scaffolds have demonstrated promising anticancer features like induction of ferroptosis, an iron dependent cell death. Since poor cellular uptake limits their therapeutical potential, this study aimed to enhance the lipophilic character of chlorido[N,N'-bis(salicylidene)-1,2-bis(3-methoxyphenyl)ethylenediamine]iron(III) complexes by introducing lipophilicity improving ligands such as fluorine (X1), chlorine (X2) and bromine (X3) in 5-position in the salicylidene moieties. After detailed characterization the binding to nucleophiles, logP values and cellular uptake were determined.

Determination of Phytochemical Contents in Extracts from Different Growth Stages of Fruits Using HPLC-DAD and QAMS Methods.

Flavones are major compounds found in several parts of (). The quantification of multiple components by one marker (QAMS) method and the high-performance liquid chromatography (HPLC) method were developed for the quantitative analysis of extracts from the young fruits, green mature fruits, dry pod coats and seeds of . Oroxin A, oroxin B and chrysin-7--glucuronide were identified in the extracts.

Development of Zeise's Salt Derivatives Bearing Substituted Acetylsalicylic Acid Substructures as Cytotoxic COX Inhibitors.

Zeise's salt derivatives of the potassium trichlorido[η-((prop-2-en/but-3-en)-1-yl)-2-acetoxybenzoate]platinate(II) type (ASA-Prop-PtCl/ASA-But-PtCl derivatives) were synthesized and characterized regarding their structure, stability, and biological activity. It is proposed that the leads ASA-Prop-PtCl and ASA-But-PtCl interfere with the arachidonic acid cascade as part of their mode of action to reduce the growth of COX-1/2-expressing tumor cells. With the aim to increase the antiproliferative activity by strengthening the inhibitory potency against COX-2, F, Cl, or CH substituents were introduced into the acetylsalicylic acid (ASA) moiety.

Investigations on the Influence of the Axial Ligand in [Salophene]iron(III) Complexes on Biological Activity and Redox Behavior.

The [-disalicylidene-1,2-phenylenediamine]iron(III) ([salophene]iron(III)) derivatives - with anionic axial ligands (A = Cl, NO, SCN, CHCOO) and complexes and with neutral ligands (A = imidazole, 1-methylimidazole) as well as the μ-oxo dimer inhibited proliferation, reduced metabolic activity, and increased mitochondrial reactive oxygen species. Ferroptosis as part of the mode of action was identified by inhibitor experiments, together with induction of lipid peroxidation and diminished mitochondrial membrane potential. No differences in activity were observed for all compounds except , which was slightly less active.

Synthesis and biological evaluation of salophen nickel(II) and cobalt(III) complexes as potential anticancer compounds.

Recent in vitro investigations of N,N'-bis(salicylidene)-1,2-phenylenediamine (SAP) iron(III) complexes substituted with alkyl (ethyl, propyl, butyl) carboxylates at position 4 in tumor and leukemia cells revealed strong cytotoxic activity. In continuation of this study, analogous nickel(II) and cobalt(III) complexes were synthesized and tested in HL-60 leukemia, and cisplatin-sensitive and -resistant A2780 ovarian cancer cell lines. The biological activity depended on the extent of cellular uptake and the formation of reactive oxygen species (ROS).

Gastroprotective effects of Caragana ambigua stocks on ethanol-induced gastric ulcer in rats supported by LC-MS/MS characterization of formononetin and biochanin A.

Background: Caragana ambigua has been the part of the dietary routines of the regional people in south-west Pakistan and has traditionally been used for the treatment of diabetes there. There is an increased production of reactive oxygen species in diabetics, leading to gastrointestinal disorders. Natural antioxidants exhibit gastroprotective effects owing to their free-radical scavenging action.

Development of methylated cobalt-alkyne complexes with selective cytotoxicity against COX-positive cancer cell lines.

Derivatives of the cytotoxic cyclooxygenase (COX) inhibitor [(prop-2-ynyl)-2-acetoxybenzoate]dicobalthexacarbonyl (Co-ASS) with a methyl group in the 3, 4, 5, or 6 position of the acetylsalicylic acid (ASS) scaffold were synthesized with the aim to achieve enhanced selectivity for COX-2. From this modification, a higher specificity for COX-2-expressing tumors is expected, preventing COX-1-mediated side effects. The cobalt-alkyne complexes were tested for their COX-inhibitory and antiproliferative properties as well as their cellular uptake.

Anharmonicity and Spectra-Structure Correlations in MIR and NIR Spectra of Crystalline Menadione (Vitamin K).

Mid-infrared (MIR) and near-infrared (NIR) spectra of crystalline menadione (vitamin K) were measured and analyzed with aid of quantum chemical calculations. The calculations were carried out using the harmonic approach for the periodic model of crystal lattice and the anharmonic DVPT2 calculations applied for the single molecule model. The theoretical spectra accurately reconstructed the experimental ones permitting for reliable assignment of the MIR and NIR bands.

A unique approach for in-situ monitoring of the THCA decarboxylation reaction in solid state.

The decarboxylation of Δ9-tetrahydrocannabinolic acid (THCA) plays pivotal role in the potency of medical cannabis and its extracts. Our present work aims to draw attention to mid-infrared (MIR) spectroscopy to in-situ monitor and decipher the THCA decarboxylation reaction in the solid state. The initial TG/DTG curves of THCA, for a first time, outlined the solid-solid decarboxylation dynamics, defined the endpoint of the process and the temperature of the maximal conversion rate, which aided in the design of the further IR experiment.

Anharmonic DFT Study of Near-Infrared Spectra of Caffeine: Vibrational Analysis of the Second Overtones and Ternary Combinations.

Anharmonic quantum chemical calculations were employed to simulate and interpret a near-infrared (NIR) spectrum of caffeine. First and second overtones, as well as binary and ternary combination bands, were obtained, accurately reproducing the lineshape of the experimental spectrum in the region of 10,000-4000 cm (1000-2500 nm). The calculations enabled performing a detailed analysis of NIR spectra of caffeine, including weak bands due to the second overtones and ternary combinations.

Heterodimeric GW7604 Derivatives: Modification of the Pharmacological Profile by Additional Interactions at the Coactivator Binding Site.

(/)-3-(4-(()-1-(4-Hydroxyphenyl)-2-phenylbut-1-enyl)phenyl)acrylic acid (GW7604) as a derivative of ()-4-hydroxytamoxifen (4-OHT) was linked by diaminoalkane spacers to molecules that are known binders to the coactivator binding site (benzimidazole or thioxo-quinazolinone scaffolds). With this modification, an optimization of the pharmacological profile was achieved. The most active thioxo-quinazolinone derivative showed extraordinarily high affinity to the estrogen receptor (ER) β (RBA = 110%), inhibited effectively the coactivator recruitment (IC = 20.

Current and future research directions in computer-aided near-infrared spectroscopy: A perspective.

The present review aims to draw a perspective on the vibrational spectroscopy combined with the tools of computational chemistry. This includes an overview of the accomplishments made so far, the assessment of the present development trends and the prospects for continuing these advances. State-of-the-art methods, current challenges and the expected future advances are evaluated from the point-of-view of the practical application in vibrational spectroscopy.

Mid-infrared spectroscopy as process analytical technology tool for estimation of THC and CBD content in Cannabis flowers and extracts.

Tetrahydrocannabinol (THC) and cannabidiol (CBD) are the most notable Cannabis components with pharmacological activity and their content in the plant flowers and extracts are considered as critical quality parameters. The new Medical Cannabis industry needs to adopt the quality standards of the pharmaceutical industry, however, the variability of phytocannabinoids content in the plant material often exerts an issue in the inconsistency of the finished product quality parameters. Sampling problems and sample representativeness is a major limitation in the end-point testing, particularly when the expected variation of the product quality parameters is high.

NIR spectroscopy of natural medicines supported by novel instrumentation and methods for data analysis and interpretation.

Near-infrared (NIR) spectroscopy is a powerful tool for qualitative and quantitative phytoanalysis. It is a rapid and high-throughput analytical method, with on-site capability, high chemical specificity, and no/minimal sample preparation. NIR spectroscopy is a powerful non-invasive and low-cost alternative with significant practical advantages compared to the conventional methods of analysis.

Novel ionic liquid based dispersive liquid-liquid microextraction for the extraction of bergapten and bergamottin in hydroalcoholic cosmetic formulations.

This study reports the synthesis of the room temperature ionic liquid 1-propyloxy-3-ethoxyimidazolium bis(trifluoromethane)sulfonamide for the extraction of bergapten and bergamottin from hydroalcoholic cosmetic samples by means of dispersive liquid-liquid microextraction. Molecular structures of the final ionic liquid as well as intermediate products were confirmed by nuclear magnetic resonance spectroscopy. Analyses were performed with high performance liquid chromatography with subsequent diode array and fluorescence detection.

Principles and Applications of Vibrational Spectroscopic Imaging in Plant Science: A Review.

Detailed knowledge about plant chemical constituents and their distributions from organ level to sub-cellular level is of critical interest to basic and applied sciences. Spectral imaging techniques offer unparalleled advantages in that regard. The core advantage of these technologies is that they acquire spatially distributed semi-quantitative information of high specificity towards chemical constituents of plants.

Principles and Applications of Miniaturized Near-Infrared (NIR) Spectrometers.

This review article focuses on the principles and applications of miniaturized near-infrared (NIR) spectrometers. This technology and its applicability has advanced considerably over the last few years and revolutionized several fields of application. What is particularly remarkable is that the applications have a distinctly diverse nature, ranging from agriculture and the food sector, through to materials science, industry and environmental studies.

Profiling of Mitochondrial DNA Heteroplasmy in a Prospective Oral Squamous Cell Carcinoma Study.

While a shift in energy metabolism is essential to cancers, the knowledge about the involvement of the mitochondrial genome in tumorigenesis and progression in oral squamous cell carcinoma (OSCC) is still very limited. In this study, we evaluated 37 OSCC tumors and the corresponding benign mucosa tissue pairs by deep sequencing of the complete mitochondrial DNA (mtDNA). After extensive quality control, we identified 287 variants, 137 in tumor and 150 in benign samples exceeding the 1% threshold.

Near-Infrared Spectroscopy in Bio-Applications.

Near-infrared (NIR) spectroscopy occupies a specific spot across the field of bioscience and related disciplines. Its characteristics and application potential differs from infrared (IR) or Raman spectroscopy. This vibrational spectroscopy technique elucidates molecular information from the examined sample by measuring absorption bands resulting from overtones and combination excitations.

Vibrational coupling to hydration shell - Mechanism to performance enhancement of qualitative analysis in NIR spectroscopy of carbohydrates in aqueous environment.

Vibrational coupling between carbohydrates and the hydration shell is unveiled as the underlying mechanism that improves wavenumber-selectively the carbohydrate discrimination performance by near-infrared (NIR) spectroscopy. The investigation is based on measurement of six carbohydrates (fructose, glucose, mannose, ribose, xylose and sorbitol) in aqueous solution in different concentration levels (5 mg/L, ~0.03 mmol/dm and 20 mg/L, ~0.

Amide and ester derivatives of chlorido[4-carboxy-1,2-disalicylideneaminobenzene]iron(iii) as necroptosis and ferroptosis inducers.

In continuation of the structure-activity study about 4-substituted chlorido[N,N'-disalicylidene-1,2-phenylenediamine]iron(iii) complexes as necroptosis and ferroptosis inducers, we introduced a 4-COOH group at the 1,2-phenylenediamine moiety of the lead ([Fe(iii)salopheneCl]) and derived the resulting complex 15 to the respective ethyl, propyl, or butyl amides (16-18) and esters (19-21). The compounds 16-21 exerted concentration-dependent antiproliferative and antimetabolic effects against HL-60 cells. The esters were more active than the analogous amides.