Identification of biomarkers in hydrosoluble extracts from spelt and wheat cultivated in different production systems.

BACKGROUND: In the present paper, a method for differentiation between common and spelt wheat grown in different farming systems (biodynamic, ecological, integrated, conventional), based on biomarkers identified from aqueous flour extracts (nitrogen and 14 soluble carbohydrates) was employed. RESULTS: The identification and determination of soluble carbohydrate content were carried out using gas chromatography-mass spectrometry, with the UV spectrum generated by mass spectrometry for comparison with the WILEY database. Soluble carbohydrates were determined in the peak area between 21.92 and 43.63 min-1 retention time. The obtained data set was analyzed by multivariate statistical techniques. It was revealed that common wheat exerted a much more pronounced tendency than spelt wheat to be influenced by the farming system. CONCLUSION: This differentiation was particularly well visualized after subjecting the data set to principal component analysis (PCA) and cluster analysis (CA). In the PCA graph, all spelt samples were positioned closer to the corresponding control sample, in contrast to the wheat samples, which were distributed over a huge area in the factor space. CA showed that the spelt samples grown under different farming systems were highly similar and grouped into one cluster. Common wheat samples cultivated under organic, biodynamic and integrated system were similar and represented the second cluster, whereas that cultivated under the conventional system was clearly separated from other samples. © 2020 Society of Chemical Industry.

In Silico Study of Chromatographic Lipophilicity Parameters of 3-(4-Substituted Benzyl)-5-Phenylhydantoins.

New synthesized compounds, particularly those with biological activity, are potential drug candidates. This article describes experimental studies performed to estimate lipophilicity parameters of new 3-(4-substituted benzyl)-5-phenylhydantoins. Lipophilicity, as one of the most important molecular characteristics for the activity, was determined using the reversed-phase liquid chromatography (RP-18 stationary phase and methanol-water mobile phase). Molecular structures were used to generate in silico data which were used to estimate pharmacokinetic properties of the investigated compounds. The results show that generally, the investigated compounds attain good bioavailability properties. A more detailed analysis shows that the presence of a nitro, methoxy and tert-butyl group in the molecule is indicated as unfavorable for the oral bioavailability of hydantoins. Multivariate exploratory analysis was used in order to visualize grouping patterns among molecular descriptors as well as among the investigated compounds. Molecular docking study performed for two hydantoins with the highest bioavailability scores shows high binding affinity to tyrosine kinase receptor IGF-1R. The results achieved can be useful as a template for future development and further derivation or modification to obtain more potent and selective antitumor agents.