Can NMR-HetCA be a Reliable Prediction Tool for the Direct Identification of Bioactive Substances in Complex Mixtures?

Conventional isolation methods in natural products chemistry are time-consuming and costly and often result in the isolation of moderately active compounds or the detection of already known natural products (NPs). A fast and cost-effective way to identify bioactive metabolites in plant extracts prior to isolation has been developed based on the nuclear magnetic resonance (NMR)-heterocovariance approach (NMR-HetCA). In order to evaluate in depth the application of this chemometrics-based drug discovery methodology, simple mixtures of 10 standard NPs simulating a fast centrifugal partition chromatography (FCPC) fractionation (artificial fractions, ArtFrcts), as well as a more complex mixture of 59 natural standard substances simulating a crude plant extract (artificial extract, ArtExtr), were prepared.

Metabolomic biomarkers in amniotic fluid for early diagnosis of preterm birth and fetal growth restriction.

Preterm birth, affecting about 10% of pregnancies, significantly contributes to perinatal morbidity and mortality. Recent research indicates that metabolomics could enhance pregnancy outcomes and reduce costs by identifying biomarkers related to common pregnancy complications. Our team focused on analyzing amniotic fluid collected during the second trimester to identify potential biomarkers for preterm birth using 1H-NMR metabolomic analysis.

Synthesis of Thiazolidin-4-Ones Derivatives, Evaluation of Conformation in Solution, Theoretical Isomerization Reaction Paths and Discovery of Potential Biological Targets.

Thiazolin-4-ones and their derivatives represent important heterocyclic scaffolds with various applications in medicinal chemistry. For that reason, the synthesis of two 5-substituted thiazolidin-4-one derivatives was performed. Their structure assignment was conducted by NMR experiments (2D-COSY, 2D-NOESY, 2D-HSQC and 2D-HMBC) and conformational analysis was conducted through Density Functional Theory calculations and 2D-NOESY.

Oregano and thyme by-products of olive oil aromatization process with microwave assisted extraction as a rich source of bio-active constituents.

Introduction: Processing of Medicinal Aromatic Plants (MAPs) results in the production of a significant amount of by-products, which are not commercially exploitable. Towards this direction, we studied extensively the by-products of oregano and thyme, remaining after the aromatization of olive oils with microwave assisted extraction (MAE). The purpose of the study was the exploitation of the "wastes" of these two economically significant herbs of Greece, for the potential development of innovative bioactive products.

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 H-NMR metabolomics to examine AF samples obtained from 17 women who gave birth prematurely (between 29 and 36 weeks of gestation) and 43 women who delivered at full term.

Ethnopharmacological study of medicinal plants used against skin ailments on Mount Pelion, central Greece.

Throughout centuries, traditional herbal medicine and the employment of medicinal plants have constituted an important tool for the treatment and prevention of numerous diseases. The present study focuses on the collection of ethnopharmacological data regarding the uses of medicinal plants for the treatment of dermatological ailments in various villages of Mount Pelion, Greece. More specifically, the study area is represented by the city of Volos and villages located in Central West Pelion and has not been investigated up to now.

Thiocarbohydrazone and Chalcone-Derived 3,4-Dihydropyrimidinethione as Lipid Peroxidation and Soybean Lipoxygenase Inhibitors.

The potential of the 4,6-diphenyl-3,4-dihydropyrimidine-2(1)-thione (abbreviated as ) and ()-'-benzylidenehydrazinecarbothiohydrazide (abbreviated as ) compounds as possible drug leads is investigated. and are synthesized in high yield of up to 97%. Their structure, binding in the active site of the LOX-1 enzyme, and their toxicity are studied via joint experimental and computational methodologies.

Phytochemical Study on Seeds of subsp. -Antioxidant and Anti-Tyrosinase Properties.

In this study, the black fertile (BSs) and the red unfertile seeds (RSs) of the Greek endemic subsp. (Stearn) Tzanoud were studied for the first time. Nine phenolic derivatives, -resveratol, -resveratrol-4'-O-β-d-glucopyranoside, --viniferin, -gnetin H, luteolin, luteolin 3'-O-β-d-glucoside, luteolin 3',4'-di-O-β-d-glucopyranoside, and benzoic acid, along with the monoterpene glycoside paeoniflorin, have been isolated and structurally elucidated.

Mill: Taxonomic Significance and Characterization of Phenolic Compounds via UHPLC-HRMS- In Vitro Antioxidant and Enzyme Inhibitory Activities.

The aim of the present study was the phytochemical analysis of the aerial parts of Mill., a herb from Boraginaceae plant family not previously studied. The methanol (ME) and aqueous extracts (WE) of the aerial parts were assayed for their total phenolic and flavonoid content and antioxidant properties, using free radical scavenging (DPPH, ABTS), reducing power (FRAP, CUPRAC), phosphomolybdenum and metal chelating assays.

Assessment of Antioxidant and Antimicrobial Properties of Selected Greek Propolis Samples (North East Aegean Region Islands).

Propolis is a bee-produced substance rich in bioactive compounds, which has been utilized widely in folk medicine, in food supplement and cosmetology areas because of its biological properties, (antibacterial, antiviral, antioxidant, anti-inflammatory, etc.). The subject of this study is associated with the chemical analysis and the biological evaluation of 16 propolis samples from the northeast Aegean region Greek islands, a well-recognized geographic area and the homeland of rich flora as a crossroads between Europe and Asia.

Conformational Properties and Putative Bioactive Targets for Novel Thiosemicarbazone Derivatives.

The structure assignment and conformational analysis of the thiosemicarbazones, and , were performed through homonuclear and heteronuclear 2D Nuclear Magnetic Resonance (NMR) spectroscopy (2D-COSY, 2D-NOESY, 2D-ROESY, 2D-HSQC, and 2D-HMBC) and quantum mechanics (QM) calculations, using Functional Density Theory (DFT). In addition, utilizing a combination of 2D-NOESY and 2D-ROESY spectra an structure was established for both of the analogs. This experimental results were confirmed by theoretical mechanistic studies, as the lowest minima conformations derived through DFT calculations were compatible with the spatial correlations observed in the 2D-NOESY and 2D-ROESY spectra.

Medicinal Plants Used Traditionally for Skin Related Problems in the South Balkan and East Mediterranean Region-A Review.

A review research was conducted to provide an overview of the ethnobotanical knowledge of medicinal plants and traditional medical practices for the treatment of skin disorders in Albania, Cyprus, Greece, and Turkey. The geographical and ecological characteristics of the Balkan Peninsula and Mediterranean Sea, along with the historical connection among those countries, gave rise to the development of a distinct flora and to the uses of common medicinal plants against various skin ailments, respectively. The review focuses on the detailed study of 128 ethnobotanical surveys conducted in these areas and the species used for skin ailments were singled out.

Sustainable Use of Greek Herbs By-Products, as an Alternative Source of Biologically Active Ingredients for Innovative Products.

The processing of medicinal and aromatic plants (MAPs) results in the production of a significant amount of plant by-products; herbal material of inferior quality and/or unusable plant parts that are not commercially exploitable. An extensive study of Greek native species was performed toward the production of innovative bioactive products using as raw materials the by-products obtained from the processing of cultivated MAPs. subsp.

Chemical and Biological Evaluation of the Oil and Seedcake from Seeds of a Greek Cardoon Cultivar as Potential Functional Vegetable Oil. Comparison with Sesame, Flaxseed and Extra Virgin Olive Oils.

L. is a plant of the Mediterranean basin, known since antiquity as a food and for its therapeutic properties. The needs of the 21st century for the utilization of agricultural waste has led to the study of the seed oil of a Greek cultivar of (GCCC) as potential nutritional oil, as large amounts of cardoon seeds are discarded.

An enriched polyphenolic extract obtained from the by-product of Rosa damascena hydrodistillation activates antioxidant and proteostatic modules.

Background: Prolonged maintenance of proteome stability and functionality (proteostasis) is of emerging significance in aging retardation and healthspan.

Purpose: An enriched polyphenolic extract obtained from the hydrodistillation of rose petals was tested for its capacity to activate the proteostasis network modules, and thus modulate health- and/or lifespan at the cellular and whole organism level.

Methods: The aqueous extract that remained after the hydrodistillation of Rosa damascena petals, was processed with a polystyrene-FPX66 adsorption resin and sequentially fractionated by FCPC.

Untargeted UHPLC-MS metabolic profiling as a valuable tool for the evaluation of eggs quality parameters after dietary supplementation with oregano, thyme, sideritis tea and chamomile on brown laying hens.

Introduction: Bioactive constituents of medicinal-aromatic plants used as feed additives may affect the metabolic profile and oxidative stability of hen eggs.

Objectives: To determine the effects of dietary supplementation with a mixture of dried oregano, thyme, sideritis tea and chamomile on laying hen performance, egg quality parameters, and oxidative stability in the egg yolk were monitored.

Methods: In this trial 432 hens were allocated in two treatments (unsupplemented vs.

Untargeted Ultrahigh-Performance Liquid Chromatography-Hybrid Quadrupole-Orbitrap Mass Spectrometry (UHPLC-HRMS) Metabolomics Reveals Propolis Markers of Greek and Chinese Origin.

Chemical composition of propolis depends on the plant source and thus on the geographic and climatic characteristics of the site of collection. The aim of this study was to investigate the chemical profile of Greek and Chinese propolis extracts from different regions and suggest similarities and differences between them. Untargeted ultrahigh-performance liquid chromatography coupled to hybrid quadrupole-Orbitrap mass spectrometry (UHPLC-HRMS) method was developed and 22 and 23 propolis samples from Greece and China, respectively, were analyzed.

NMR metabolic profiling of Greek propolis samples: Comparative evaluation of their phytochemical compositions and investigation of their anti-ageing and antioxidant properties.

The present study aimed to investigate the metabolic profile, as well as the antioxidant and anti-ageing activities of twenty propolis samples from different regions of Greece. Chemical profiling of methanolic extracts was investigated using HPTLC and H-NMR techniques. Their antioxidant activity was evaluated by free radical scavenging methods (DPPH and ABTS), whereas anti-ageing properties were assessed as anti-collagenase activity.

Isoflavonoid Profiling and Estrogen-Like Activity of Four Species from the Greek Flora.

As part of our ongoing research on phytoestrogens, we investigated the phytochemical profile and estrogen-like activities of eight extracts from the aerial parts of four species of Greek flora using estrogen-responsive cell lines. Ethyl acetate and methanolic extracts of , and were obtained with accelerated solvent extraction and their phytochemical profiles were compared using ultra-high-performance liquid chromatography-high-resolution mass spectrometry (uHPLC-HRMS). Fourteen isoflavonoids, previously isolated from , were used as reference standards for their identification in the extracts.

Biological evaluation of isoflavonoids from Genista halacsyi using estrogen-target cells: Activities of glucosides compared to aglycones.

The purpose of this study was to evaluate the response of estrogen target cells to a series of isoflavone glucosides and aglycones from Genista halacsyi Heldr. The methanolic extract of aerial parts of this plant was processed using fast centrifugal partition chromatography, resulting in isolation of four archetypal isoflavones (genistein, daidzein, isoprunetin, 8-C-β-D-glucopyranosyl-genistein) and ten derivatives thereof. 7-O-β-D-glucopyranosyl-genistein and 7,4΄-di-O-β-D-glucopyranosyl-genistein were among the most abundant constituents of the isolate.

Head-to-Head Comparison of Ultra-High-Performance Liquid Chromatography with Diode Array Detection versus Quantitative Nuclear Magnetic Resonance for the Quantitative Analysis of the Silymarin Complex in Silybum marianum Fruit Extracts.

Quantitative nuclear magnetic resonance (qNMR) spectroscopy is known as an excellent alternative to chromatography-based mixture analysis. NMR spectroscopy is a non-destructive method, needs only limited sample preparation, and can be readily automated. A head-to-head comparison of qNMR to an ultra-high-performance liquid chromatography with diode array detection (uHPLC-DAD)-based quantitative analysis of six flavonolignan congeners (silychristin, silydianin, silybin A, silybin B, isosilybin A, and isosilybin B) of the Silybum marianum silymarin complex is presented.