Analysing the water spectral pattern by near-infrared spectroscopy and chemometrics as a dynamic multidimensional biomarker in preservation: rice germ storage monitoring.

Water activity is an important phenomenon not yet explained in terms of water molecular structure. This paper aims to find the relationship between the water activity and water molecular structure of the rice germ, based on its spectral pattern which can be measured using non-destructive technology. Aquaphotomics near-infrared spectroscopy was used to study rice germ stored at different levels of water activity and atmosphere. The findings show that state of the rice germ is governed by the water activity upon storage, which is defined by the structure of water within germ matrix. The structure of water can be described solely by the absorbance spectral pattern at the following absorbance bands: proton hydrates, hydration shells and water vapor (1364, 1375 and 1382 nm), trapped water (1392 nm), free water (1410 nm), hydration water (1425 nm), adsorbed water (1455 nm), non-bonded hydroxyl (1436 nm) and bound water (1520 nm).

Probing Allosteric Hsp70 Inhibitors by Molecular Modelling Studies to Expedite the Development of Novel Combined F508del CFTR Modulators.

Cystic fibrosis (CF) is caused by different mutations related to the cystic fibrosis transmembrane regulator protein (CFTR), with F508del being the most common. Pioneering the development of CFTR modulators, thanks to the development of effective correctors or potentiators, more recent studies deeply encouraged the administration of triple combination therapeutics. However, combinations of molecules interacting with other proteins involved in functionality of the CFTR channel recently arose as a promising approach to address a large rescue of F508del-CFTR. In this context, the design of compounds properly targeting the molecular chaperone Hsp70, such as the allosteric inhibitor MKT-077, proved to be effective for the development of indirect CFTR modulators, endowed with ability to amplify the accumulation of the rescued protein. Herein we performed structure-based studies of a number of allosteric HSP70 inhibitors, considering the recent X-ray crystallographic structure of the human enzyme. This allowed us to point out the main interaction supporting the binding mode of MKT-077, as well as of the related analogues. In particular, cation-π and π-π stacking with the conserve residue Tyr175 deeply stabilized inhibitor binding at the HSP70 cavity. Molecular docking studies had been followed by QSAR analysis and then by virtual screening of aminoaryl thiazoles (I-IIIa) as putative HSP70 inhibitors. Their effectiveness as CFTR modulators has been verified by biological assays, in combination with VX-809, whose positive results confirmed the reliability of the whole applied computational method. Along with this, the "in-silico" prediction of absorption, distribution, metabolism, and excretion (ADME) properties highlighted, once more, that AATs may represent a chemical class to be further investigated for the rational design of novel combination of compounds for CF treatment.

An in-depth study of cheese ripening by means of NIR hyperspectral imaging: Spatial mapping of dehydration, proteolysis and lipolysis.

Cheese represents one of the most complex food matrices, for the high number of factors contributing to the chemical composition, and so its evaluation represents an important analytical challenge. The present study describes an innovative and non-destructive analytical approach, based on hyperspectral imaging in the near-infrared region (HSI-NIR) and multivariate pattern recognition, to study and monitor the extent - spatial and temporal - of biochemical phenomena responsible for cheese ripening. NIR spectral bands characterising dehydration, proteolysis and lipolysis were individuated and studied by exploiting a representative sample set of characteristic cheeses. The information obtained was employed to develop score maps based on principal component analysis (PCA), which permitted to monitor and visualise the ripening of Formaggetta, a commercial semi-hard cheese typical of Liguria, an Italian region, providing a deep understanding of the evolution of dehydration, proteolysis and lipolysis during the maturation period that precedes the placing on the market.

Combining excitation-emission matrix fluorescence spectroscopy, parallel factor analysis, cyclodextrin-modified micellar electrokinetic chromatography and partial least squares class-modelling for green tea characterization.

In this study, an alternative analytical approach for analyzing and characterizing green tea (GT) samples is proposed, based on the combination of excitation-emission matrix (EEM) fluorescence spectroscopy and multivariate chemometric techniques. The three-dimensional spectra of 63 GT samples were recorded using a Perkin-Elmer LS55 luminescence spectrometer; emission spectra were recorded between 295 and 800 nm at excitation wavelength ranging from 200 to 290 nm, with excitation and emission slits both set at 10 nm. The excitation and emission profiles of two factors were obtained using Parallel Factor Analysis (PARAFAC) as a 3-way decomposition method. In this way, for the first time, the spectra of two main fluorophores in green teas have been found. Moreover, a cyclodextrin-modified micellar electrokinetic chromatography method was employed to quantify the most represented catechins and methylxanthines in a subset of 24 GT samples in order to obtain complementary information on the geographical origin of tea. The discrimination ability between the two types of tea has been shown by a Partial Least Squares Class-Modelling performed on the electrokinetic chromatography data, being the sensitivity and specificity of the class model built for the Japanese GT samples 98.70% and 98.68%, respectively. This comprehensive work demonstrates the capability of the combination of EEM fluorescence spectroscopy and PARAFAC model for characterizing, differentiating and analyzing GT samples.