Applying Computational Spectroscopy Methods to Raman Spectra of Dicationic, Imidazolium-Based, Ionic Liquids.

Studying ionic liquids (ILs) through computational methods is one of the ways to accelerate progress in the design of novel and potentially green materials optimized for task-specific applications. Therefore, it is essential to develop simple and cost-effective computational procedures that are able to replicate and predict experimental data. Among these, spectroscopic measurements are of particular relevance since they are often implicated in structure-property relationships, especially in the infrared spectral region, where characteristic absorption and scattering processes due to molecular vibrations are ultimately influenced by the surrounding environment in the condensed phase.

Lentisk () Oil Nanoemulsions Loaded with Levofloxacin: Phytochemical Profiles and Antibiofilm Activity against spp.

Most clinical isolates of both and show the capacity to adhere to abiotic surfaces and to develop biofilms resulting in a contribution to chronic human skin infections. Antibiotic resistance and poor biofilm penetration are the main causes of ineffective therapeutic treatment in killing bacteria within biofilms. A possible strategy could be represented by drug delivery systems, such as nanoemulsions (composed of bioactive oil, surfactant and water phase), which are useful for enhancing the drug permeation of a loaded drug inside the biofilm and its activity.

Chemical Composition and Anti- Activity of Ehrh. Essential Oils Obtained by Different Distillation Processes.

A comparative study on essential oils extracted from Ehrh. from Italy is reported. Two extraction procedures were investigated: hydrodistillation and steam distillation, carried out as a continuous and fractionated procedure.

Effect of Different Soil Treatments on Production and Chemical Composition of Essential Oils Extracted from Mill., L. and L.

The aim of the study was to investigate how essential oil production and associated chemical composition and related biological activity could be influenced by different cultivation treatments and distillation methods. Mill. (fennel), L.

Pomegranate Fruit Cracking during Maturation: From Waste to Valuable Fruits.

The pomegranate is an emerging functional food which is nowadays becoming more and more commercially attractive. Each part of this fruit (peels, arils and seeds) has a specific phytocomplex, rich in anti-oxidant and anti-radical compounds. Among these, punicalagin and ellagic acid continue to be widely studied for their numerous beneficial effects on human health (anti-inflammatory effects, anti-diabetes activity, cardio-protection, cancer prevention).

First-in-Class Selective Inhibitors of the Lysine Acetyltransferase KAT8.

KAT8 is a lysine acetyltransferase primarily catalyzing the acetylation of Lys16 of histone H4 (H4K16). KAT8 dysregulation is linked to the development and metastatization of many cancer types, including non-small cell lung cancer (NSCLC) and acute myeloid leukemia (AML). Few KAT8 inhibitors have been reported so far, none of which displaying selective activity.

Effects of Processing on Chemical Composition of Extracts from Sour Cherry Fruits, a Neglected Functional Food.

Sour cherries fruits ( L., syn var. ) are locally known as "visciola di Sezze", due to the name of the city where they are traditionally cultivated in Lazio Region, Italy.

Theoretical-Computational Modeling of Gas-State Thermodynamics in Flexible Molecular Systems: Ionic Liquids in the Gas Phase as a Case Study.

A theoretical-computational procedure based on the quasi-Gaussian entropy (QGE) theory and molecular dynamics (MD) simulations is proposed for the calculation of thermodynamic properties for molecular and supra-molecular species in the gas phase. The peculiarity of the methodology reported in this study is its ability to construct an analytical model of all the most relevant thermodynamic properties, even within a wide temperature range, based on a practically automatic sampling of the entire conformational repertoire of highly flexible systems, thereby bypassing the need for an explicit search for all possible conformers/rotamers deemed relevant. In this respect, the reliability of the presented method mainly depends on the quality of the force field used in the MD simulations and on the ability to discriminate in a physically coherent way between semi-classical and quantum degrees of freedom.

Anti-Inflammatory and Antioxidant Effects Induced by L. Extracts on an Ex Vivo Experimental Model of Ulcerative Colitis.

Inflammatory bowel diseases (IBDs) are chronic and multifactorial inflammatory conditions of the colonic mucosa (ulcerative colitis), characterized by increased and unbalanced immune response to external stimuli. Garlic and its bioactive constituents were reported to exert various biological effects, including anti-inflammatory, antioxidant and immunomodulatory activities. We aimed to evaluate the protective effects of a hydroalcoholic (GHE) and a water (GWE) extract from a Sicilian variety of garlic, known as Nubia red garlic, on an ex vivo experimental model of ulcerative colitis, involving isolated LPS-treated mouse colon specimens.

Role of Caryophyllane Sesquiterpenes in the Entourage Effect of Felina 32 Hemp Inflorescence Phytocomplex in Triple Negative MDA-MB-468 Breast Cancer Cells.

L. crops have been traditionally exploited as sources of fibers, nutrients, and bioactive phytochemicals of medical interest. In the present study, two terpene-rich organic extracts, namely FOJ and FOS, obtained from Felina 32 hemp inflorescences collected in June and September, respectively, have been studied for their in vitro anticancer properties.

Protective Effects Induced by a Hydroalcoholic Extract in Isolated Mouse Heart.

The aim of the present study was to investigate the possible protective effects of a garlic hydroalcoholic extract on the burden of oxidative stress and inflammation occurring on mouse heart specimens exposed to lipopolysaccharide (LPS), which is a well-established inflammatory stimulus. Headspace solid-phase microextraction combined with the gas chromatography-mass spectrometry (HS-SPME/GC-MS) technique was applied to determine the volatile fraction of the garlic powder, and the HS-SPME conditions were optimized for each of the most representative classes of compounds. CIEL*a*b* colorimetric analyses were performed on the powder sample at the time of delivery, after four and after eight months of storage at room temperature in the dark, to evaluate the color changing.

Evaluation of a new portable 1-lead digital cardiac monitor (eKuore) compared with standard base-apex electrocardiography in healthy horses.

Recently, the use of smartphone ECG devices has been reported in humans and animals. Nevertheless, as the electrodes of these devices are inseparable, they can create only a precordial reading in veterinary species. Thus, although the smartphone ECG devices are considered valuable as a screening tool for the detection of some common arrhythmias, they are not always a reliable method for the measurement of the duration of the electrical deflections.

Chemical and Bioinformatics Analyses of the Anti-Leishmanial and Anti-Oxidant Activities of Hemp Essential Oil.

Industrial hemp is a multiuse crop that has been widely cultivated to produce fibers and nutrients. The capability of the essential oil (EO) from inflorescences as antimicrobial agent has been reported. However, literature data are still lacking about the hemp EO antiprotozoal efficacy in vivo.

Unprotected Galactosamine as a Dynamic Key for a Cyclochiral Lock.

The discrimination of d-galactosamine (), representative of the amino-sugar class of compounds, has been probed through nano-ESI-FT-ICR mass spectrometry by isolating the relevant [·H·] proton-bound complexes with the enantiomers of the cyclochiral resorcin[4]arene and allowing them to react toward three primary amines ( = EtNH, PrNH, and ()- and ()-BuNH). The system under investigation presents several features that help to unveil the behavior of unprotected in such a supramolecular architecture: (i) the hydrophobic derivatization of the convex side forces the polar guest to be coordinated by the cyclochiral concave region; (ii) protonated d-galactosamine exists as an anomeric mixture, dynamically interconverting throughout the experimental time-window; and (iii) different basicities of allow the experiment to subtly tune the reactivity of the [·H·] complexes. Three [·H·] aggregate-types were found to exist, differing in both their origin and reactivity.

Molecular Properties of Bare and Microhydrated Vitamin B5-Calcium Complexes.

Pantothenic acid, also called vitamin B5, is an essential nutrient involved in several metabolic pathways. It shows a characteristic preference for interacting with Ca(II) ions, which are abundant in the extracellular media and act as secondary mediators in the activation of numerous biological functions. The bare deprotonated form of pantothenic acid, [panto-H], its complex with Ca(II) ion, [Ca(panto-H)], and singly charged micro-hydrated calcium pantothenate [Ca(panto-H)(HO)] adduct have been obtained in the gas phase by electrospray ionization and assayed by mass spectrometry and IR multiple photon dissociation spectroscopy in the fingerprint spectral range.

Binding Motifs in the Naked Complexes of Target Amino Acids with an Excerpt of Antitumor Active Biomolecule: An Ion Vibrational Spectroscopy Assay.

The structures of proton-bound complexes of 5,7-dimethoxy-4H-chromen-4-one (1) and basic amino acids (AAs), namely, histidine (His) and lysine (Lys), have been examined by means of mass spectrometry coupled with IR ion spectroscopy and quantum chemical calculations. This selection of systems is based on the fact that 1 represents a portion of glabrescione B, a natural small molecule of promising antitumor activity, while His and Lys are protein residues lining the cavity of the alleged receptor binding site. These species are thus a model of the bioactive adduct, although clearly the isolated state of the present study bears little resemblance to the complex biological environment.

Chemico-Biological Characterization of Torpedino Di Fondi Tomato Fruits: A Comparison with San Marzano Cultivar at Two Ripeness Stages.

Torpedino di Fondi (TF) is a hybrid tomato landrace developed in Sicily and recently introduced in the south Lazio area along with the classical San Marzano (SM) cultivar. The present study aimed at characterizing TF tomatoes at both pink and red ripening stages, and at comparing them with traditional SM tomatoes. A multidisciplinary approach consisting of morphological, chemical (FT-ICR MS, NMR, HPLC, and spectrophotometric methods), and biological (antioxidant and antifungal in vitro activity) analyses was applied.

L. Inflorescences from Monoecious Cultivars Grown in Central Italy: An Untargeted Chemical Characterization from Early Flowering to Ripening.

The chemical composition of the inflorescences from four L. monoecious cultivars (Ferimon, Uso-31, Felina 32 and Fedora 17), recently introduced in the Lazio Region, was monitored over the season from June to September giving indications on their sensorial, pharmaceutical/nutraceutical proprieties. Both untargeted (NMR) and targeted (GC/MS, UHPLC, HPLC-PDA/FD and spectrophotometry) analyses were carried out to identify and quantify compounds of different classes (sugars, organic acids, amino acids, cannabinoids, terpenoids, phenols, tannins, flavonoids and biogenic amines).

L. Essential Oils: Chemical Profiles/Phytochemical Screening, Antimicrobial Activity and O/W NanoEmulsion Formulations.

Chemical fingerprints of four different L. essential oils (SEOs) were assayed by an untargeted metabolomics approach based on Fourier-transform ion cyclotron resonance (FT-ICR) mass spectrometry (MS) coupled with either electrospray ionization or atmospheric pressure chemical ionization ion sources. Analysis and relative quantification of the non-polar volatile fraction were conducted by gas chromatography (GC) coupled to MS.

Phytochemical and biological characterization of Italian "sedano bianco di Sperlonga" Protected Geographical Indication celery ecotype: A multimethodological approach.

Celery is a widely used vegetable known for its peculiar sensorial and nutritional properties. Here, the white celery (Apium graveolens L.) "sedano bianco di Sperlonga" PGI ecotype was investigated to obtain the metabolic profile of its edible parts (blade leaves and petioles) also related to quality, freshness and biological properties.

Chromatographic Analyses, In Vitro Biological Activities, and Cytotoxicity of Cannabis sativa L. Essential Oil: A Multidisciplinary Study.

Due to renewed interest in the cultivation and production of Italian L., we proposed a multi-methodological approach to explore chemically and biologically both the essential oil and the aromatic water of this plant. We reported the chemical composition in terms of cannabinoid content, volatile component, phenolic and flavonoid pattern, and color characteristics.

Satureja montana L. essential oil and its antimicrobial activity alone or in combination with gentamicin.

Many essential oils (EOs) are screened as potential sources of antimicrobial compounds. EOs from the genus Satureja have recognized biological properties, including analgesic, anti-inflammatory, immunomodulatory, anticancer, and antimicrobial activity. This study aimed to obtain a metabolite profile of commercial essential oil of S.

Spectroscopic Discrimination of Diastereomeric Complexes Involving an Axially Chiral Receptor.

The infrared multiphoton dissociation (IRMPD) spectra of electrospray ionization (ESI)-formed proton-bound complexes between the axially chiral multifunctional macrocycle M and d- and l-phenylalanine (P and P ) or d- and l-3,4-dihydroxyphenylalanine (D and D ) are recorded in the ν˜ =2800-3700 cm region. Whereas the diastereomeric [M ⋅H⋅P ] and [M ⋅H⋅P ] complexes do not show any significant spectral differences, the spectrum of [M ⋅H⋅D ] clearly diverges from that of its [M ⋅H⋅D ] diastereomer. A comparison of the experimental spectra with the B3LYP/6-31G**-calculated harmonic vibrational frequencies of a number of stable structures indicates the formation, in the ESI source, of very similar spectroscopically active structures, with the protonated amino acid placed outside the flat cavity of the macrocycle and hydrogen-bonded at its O center.

Coriander (Coriandrum sativum) Essential Oil: Effect on Multidrug Resistant Uropathogenic Escherichia coli.

Coriander (Coriandruim sativum L., Apiaceae) is known for its antimicrobial activity and the aim of this study was to investigate the effect of its essential oil (CDO) against multidrug resistant uropathogenic Escherichia coli (UPEC). CDO was able to inhibit the growth of UPEC strains and propidium iodide uptake, - and electron microscopy examination suggested that bacterial structural modifications occurred.