A Computational Approach for the Discovery of Novel DNA Methyltransferase Inhibitors.

Nowadays, the explosion of knowledge in the field of epigenetics has revealed new pathways toward the treatment of multifactorial diseases, rendering the key players of the epigenetic machinery the focus of today's pharmaceutical landscape. Among epigenetic enzymes, DNA methyltransferases (DNMTs) are first studied as inhibition targets for cancer treatment. The increasing clinical interest in DNMTs has led to advanced experimental and computational strategies in the search for novel DNMT inhibitors. Considering the importance of epigenetic targets as a novel and promising pharmaceutical trend, the present study attempted to discover novel inhibitors of natural origin against DNMTs using a combination of structure and ligand-based computational approaches. Particularly, a pharmacophore-based virtual screening was performed, followed by molecular docking and molecular dynamics simulations in order to establish an accurate and robust selection methodology. Our screening protocol prioritized five natural-derived compounds, derivatives of coumarins, flavones, chalcones, benzoic acids, and phenazine, bearing completely diverse chemical scaffolds from FDA-approved "Epi-drugs". Their total DNMT inhibitory activity was evaluated, revealing promising results for the derived hits with an inhibitory activity ranging within 30-45% at 100 µM of the tested compounds.

Evaluation of the Quality Changes in Three Commercial Pastourma Samples during Refrigerated Storage Using Physicochemical, Microbiological, and Image Analyses Combined with Chemometrics.

Despite the inherent stability of dried and cured products, such as pastourma, appropriate refrigeration remains essential for preserving their optimal characteristics. This study explored quality and safety characteristics in lamb, beef, and buffalo pastourma during 16-day refrigeration storage after package opening. The comprehensive approach employed Attenuated Total Reflection-Fourier-Transform Infrared (ATR-FTIR) spectroscopy, colorimetry, and image analysis, alongside physicochemical and microbiological analyses, to shed light on these alterations. The findings reveal a reduction in textural uniformity and color vibrancy (fading reds and yellows) across all samples during storage, with lamb pastourma exhibiting the most pronounced effects. Notably, image analysis emerged as a powerful tool, enabling the accurate classification of samples based on storage duration. Additionally, significant variations were observed in moisture content, hue angle, firmness, and TBARS levels, highlighting their influence on pastourma quality. The study documented a gradual decrease in lactic acid bacteria and aerobic plate count populations over time. ATR-FTIR spectra's interpretation revealed the presence of lipids, proteins, carbohydrates, and water. Protein secondary structures, demonstrably influenced by the meat type used, exhibited significant changes during storage, potentially impacting the functional and textural properties of pastourma. Overall, the findings contribute to a deeper understanding of pastourma spoilage during storage, paving the way for the development of improved preservation and storage strategies.

Metabolomic Profiling of Second-Trimester Amniotic Fluid for Predicting Preterm Delivery: Insights from NMR Analysis.

Preterm delivery (PTD) is a notable pregnancy complication, affecting one out of every ten births. This study set out to investigate whether analyzing the metabolic composition of amniotic fluid (AF) collected from pregnant women during the second trimester of pregnancy could offer valuable insights into prematurity. The research employed 1H-NMR metabolomics to examine AF samples obtained from 17 women who gave birth prematurely (between 29+0 and 36+5 weeks of gestation) and 43 women who delivered at full term. The application of multivariate analysis revealed metabolites (dimethylglycine, glucose, myo-inositol, and succinate) that can serve as possible biomarkers for the prognosis and early diagnosis of preterm delivery. Additionally, pathway analysis unveiled the most critical metabolic pathways relevant to our research hypothesis. In summary, these findings suggest that the metabolic composition of AF in the second trimester can be a potential indicator for identifying biomarkers associated with the risk of PTD.

Correction: Boulaka et al. Genoprotective Properties and Metabolites of ß-Glucan-Rich Edible Mushrooms Following Their In Vitro Fermentation by Human Faecal Microbiota. Molecules 2020, 25, 3554.

The authors wish to add the following information to the Authors and Affiliation section of our paper published in Molecules [...].

Quality Assessment of Ground Coffee Samples from Greek Market Using Various Instrumental Analytical Methods, In Silico Studies and Chemometrics.

Coffee is one of the most widely consumed beverages worldwide due to its sensory and potential health-related properties. In the present comparative study, a preparation known as Greek or Turkish coffee, made with different types/varieties of coffee, has been investigated for its physicochemical attributes (i.e., color), antioxidant/antiradical properties, phytochemical profile, and potential biological activities by combining high-throughput analytical techniques, such as infrared spectroscopy (ATR-FTIR), liquid chromatography-tandem mass spectrometry (LC-MS/MS), and in silico methodologies. The results of the current study revealed that roasting degree emerged as the most critical factor affecting these parameters. In particular, the L* color parameter and total phenolic content were higher in light-roasted coffees, while decaffeinated coffees contained more phenolics. The ATR-FTIR pinpointed caffeine, chlorogenic acid, diterpenes, and quinic esters as characteristic compounds in the studied coffees, while the LC-MS/MS analysis elucidated various tentative phytochemicals (i.e., phenolic acids, diterpenes, hydroxycinnamate, and fatty acids derivatives). Among them, chlorogenic and coumaric acids showed promising activity against human acetylcholinesterase and alpha-glucosidase enzymes based on molecular docking studies. Therefore, the outcomes of the current study provide a comprehensive overview of this kind of coffee preparation in terms of color parameters, antioxidant, antiradical and phytochemical profiling, as well as its putative bioactivity.

In Vitro Fermentation of Pleurotus eryngii Mushrooms by Human Fecal Microbiota: Metataxonomic Analysis and Metabolomic Profiling of Fermentation Products.

Edible mushrooms contain biologically active compounds with antioxidant, antimicrobial, immunomodulatory and anticancer properties. The link between their anticancer and immunomodulatory properties with their possible prebiotic activity on gut micro-organisms has been the subject of intense research over the last decade. Lyophilized Pleurotus eryngii (PE) mushrooms, selected due to their strong lactogenic effect and anti-genotoxic, immunomodulatory properties, underwent in vitro static batch fermentation for 24 h by fecal microbiota from eight elderly apparently healthy volunteers (>65 years old). The fermentation-induced changes in fecal microbiota communities were examined using Next Generation Sequencing of the hypervariable regions of the 16S rRNA gene. Primary processing and analysis were conducted using the Ion Reporter Suite. Changes in the global metabolic profile were assessed by 1H NMR spectroscopy, and metabolites were assigned by 2D NMR spectroscopy and the MetaboMiner platform. PLS-DA analysis of both metataxonomic and metabolomic data showed a significant cluster separation of PE fermented samples relative to controls. DEseq2 analysis showed that the abundance of families such as Lactobacillaceae and Bifidobacteriaceae were increased in PE samples. Accordingly, in metabolomics, more than twenty metabolites including SCFAs, essential amino acids, and neurotransmitters discriminate PE samples from the respective controls, further validating the metataxonomic findings.

Nanosystems for the Encapsulation of Natural Products: The Case of Chitosan Biopolymer as a Matrix.

Chitosan is a cationic natural polysaccharide, which has emerged as an increasingly interesting biomaterialover the past few years. It constitutes a novel perspective in drug delivery systems and nanocarriers' formulations due to its beneficial properties, including biocompatibility, biodegradability and low toxicity. The potentiality of chemical or enzymatic modifications of the biopolymer, as well as its complementary use with other polymers, further attract the scientific community, offering improved and combined properties in the final materials. As a result, chitosan has been extensively used as a matrix for the encapsulation of several valuable compounds. In this review article, the advantageous character of chitosan as a matrix for nanosystemsis presented, focusing on the encapsulation of natural products. A five-year literature review is attempted covering the use of chitosan and modified chitosan as matrices and coatings for the encapsulation of natural extracts, essential oils or pure naturally occurring bioactive compounds are discussed.

Evaluating the experimental cultivation of peppers in low-energy-demand greenhouses. An interdisciplinary study.

BACKGROUND: Photovoltaics (PV) provide an alternative solution to cover energy demands in greenhouses. This study evaluates the effect of PV panels installed on the roofs of greenhouses, and the partial shading that they cause, on the growth parameters and growth indicators of the experimental cultivation of peppers (Capsicum annuum cv. California Wonder). The growth of the plants, the antioxidant profile, radical scavenging activity, total phenolic content, and the phenolic and metabolic profiles (using LC-MS spectrometry and NMR spectroscopy) are evaluated. RESULTS: Data are presented from a full cultivation period. Results indicated that indoor temperatures were similar for both glass and glass-PV (glass with PV panels installed) greenhouses during the day and the night. The production yield was higher for the glass-PV greenhouses. The pepper fruits' weight, dimensions, and thickness were similar in both cases. Comparison of the pepper fruit extracts in terms of total phenolic content, antioxidant, and antiradical activities indicated differences that were not statistically significant. Photometric and spectroscopic studies both showed a smaller distribution of values in the case of the glass-PV greenhouse, probably indicating a more consistent phytochemical profile. CONCLUSION: Covering only a small proportion (ca. 20%) of the greenhouse roof with photovoltaic panels contributes considerably to its energy demands without affecting plant growth and quality. © 2018 Society of Chemical Industry.