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This study reports the synthesis of 2-thioxo-1,3-dithiol-carboxamides (TDTCAs) under mild conditions at room temperature using HBTU as a coupling agent, which significantly improved amide bond formation. The synthesized compounds were characterized using several analytical techniques, including 1H and 13C NMR spectroscopy, and HRMS, confirming their intended structures and structural integrity. A DFT computational study at the B3LYP/6-31G(d,p) level was conducted on the four synthesized compounds to compare their electronic properties and molecular structures. The results showed that these compounds demonstrated antispasmodic effects on jejunum contractions. Molecular docking revealed that compounds c and d displayed the highest docking scores on potassium and voltage-gated calcium channels and adrenergic receptors. In summary, compounds c and d exhibit antispasmodic effects, potentially blocking alpha-adrenergic receptors and calcium channels, thus providing a scientific basis for their potential use in treating gastrointestinal disorders. [ABSTRACT FROM AUTHOR]

The determination of the quality and authenticity of olive oil becomes more and more required by producers, consumers, and authorities to thwarter falsification. Several analytical techniques including chemical, sensory, chromatography, and so on, are used for the determination of the quality and authenticity of olive oil. Although these methods are considered as the reference ones, they are cumbersome, time-consuming and destructive. Therefore, rapid analytical techniques such as fluorescence, ultraviolet-visible, near infrared, and mid infrared spectroscopies, electronic sensing, among others, are more and more used for the determination of the quality and authenticity of olive oils. This review will identify current gaps related to different analytical techniques in olive oil authentication and discuss the drawbacks of existing analytical methods concerning olive oil authenticity from 2010 up to now. [ABSTRACT FROM AUTHOR]

Molecular structure modifications of camel milk (CaM) and cow milk (CM) mixtures during coagulation were investigated combining mid‐infrared (MIR) spectroscopic monitoring with Parallel Factor Analysis (PARAFAC) and particle‐size measurements. To evaluate the structure evolution at the molecular level, five different milk formulations were prepared using the following volume fractions of CaM in the mixtures: 100, 75, 50, 25, and 0. Regarding MIR spectroscopy, wavelength ranges located between 3,000 and 2,800 cm−1 corresponding to fatty acids; from 1,700 to 1,500 cm−1, related to amide I and II bands; and in the 1,500–900 cm−1 range called the fingerprint region were considered for the characterization of milk coagulation kinetics. MIR spectroscopy with PARAFAC was allowed for the identification of modifications at the molecular level depending on the coagulation time and milk composition. This was also confirmed by canonical correlation analysis, which demonstrated a high degree of correlation between the casein particle‐size distributions and MIR spectra measured during coagulation. Novelty impact statement: PARAFAC coupled with MIR spectroscopy were successfully used to monitor coagulation of CM, CaM, and their mixtures (CaM, CM, 1CaM:1CM, 1CaM:3CM, 3CaM:CM1; v/v). PARAFAC coupled with MIR spectroscopy were successfully used to differentiate between physicochemical phenomenon occurring during coagulation of different mixtures of CM, CaM and their mixtures. Canonical correlation analysis (CCA) of MIR spectra and particle‐size distribution during milk coagulation demonstrated a strong relationship between the formation of casein aggregates and the variation of the MIR spectral data. [ABSTRACT FROM AUTHOR]

BACKGROUND: Olive oil provides a wide range of health‐promoting compounds. The quality of olive oil is an even more complex concept as it is affected by several factors, such as variety, season, stage of maturation, extraction processing, and so on. The main objective of this study was to determine the potential of chemical and mid‐infrared spectroscopy techniques to determine the quality and authenticity of virgin olive oil (VOO). For this, we studied 41 VOOs originating from five regions of Morocco (Fez/Meknes, Eastern, Northern, Beni‐Mellal/Khenifra, and Marrakech/Safi) and produced using different agricultural and technological conditions during two successive crop seasons (2015–2016 and 2016–2017). RESULTS: By applying principal component analysis and factorial discriminant analysis with leave‐one‐out validation to the mid‐infrared spectroscopy, clear discrimination between VOO samples according to their geographic origin and variety was observed, with correct classification rates of 91.87% and 91.87% being observed respectively. The application of partial least‐squares regression to mid‐infrared and chemical data sets allowed excellent prediction of free acidity, peroxide value, k270, and chlorophyll level with R2 of 0.99, 0.97, 0.98, and 0.93 respectively, and good prediction of k232 (R2 = 0.84). CONCLUSION: The results demonstrate that mid‐infrared spectroscopy coupled with chemometric tools could be used as a rapid screening tool for evaluating the overall quality and authenticity of VOO. © 2020 Society of Chemical Industry [ABSTRACT FROM AUTHOR]

The traditional extraction of essential oils exposes plant material to high temperatures for hours, which may lead to the production of artifacts, even originating unpleasant odors and loss of quality. In addition, this procedure is energy-consuming, which makes it an expensive method. The present work has been focused on a method that combines hydrodistillation and subsequent extraction with water vapor and volatiles of essential oil in the same apparatus, that we called non-conventional hydrodistillation (NCH). Three aromatic plants were used: Rosmarinus officinalis leaves (X1), Lavandula angustifolia flowers (X2), and Citrus aurantium leaves (X3). In the processes, the operating parameters as vegetal mass moisture, total sum vegetal mass used, and water flux rate have been fixed at 17 %, 100 g, and 0.97 L/h, respectively. The extraction process was made using mixture experimental design, taking into account the plants used (one plant, binary and ternary combinations); the position of the plants in the apparatus to study essential oils' yields. The results showed that NCH of binary and ternary mixtures allows obtaining higher yields than expected with values superior to 2 % for the following combinations: X1:X2 (50:50), X1:X3 (50:50); X1:X2:X3 (33:33:33) and X1:X2:X3 (0.67: 0.16:0.16). The new NCH had a high kinetic coefficient k (2.98) and lower extraction time (70 min) than conventional hydrodistillation (CH), which means less energy consumption. [ABSTRACT FROM AUTHOR]