Full Dimensional Potential Energy Function and Calculation of State-Specific Properties of the CO+N Inelastic Processes Within an Open Molecular Science Cloud Perspective.

A full dimensional Potential Energy Surface (PES) of the CO + N system has been generated by extending an approach already reported in the literature and applied to N-N (Cappelletti et al., 2008), CO-CO (Bartolomei et al., 2012), and CO-N (Lombardi et al.

Roles, Actions, and Therapeutic Potential of Specialized Pro-resolving Lipid Mediators for the Treatment of Inflammation in Cystic Fibrosis.

Non-resolving inflammation is the main mechanism of morbidity and mortality among patients suffering from cystic fibrosis (CF), the most common life-threatening human genetic disease. Resolution of inflammation is an active process timely controlled by endogenous specialized pro-resolving lipid mediators (SPMs) produced locally in inflammatory loci to restrain this innate response, prevent further damages to the host, and permit return to homeostasis. Lipoxins, resolvins, protectins, and maresins are SPM derived from polyunsaturated fatty acids that limit excessive leukocyte infiltration and pro-inflammatory signals, stimulate innate microbial killing, and enhance resolution.

Use of biosimilars in inflammatory bowel disease: a position update of the Italian Group for the Study of Inflammatory Bowel Disease (IG-IBD).

The first infliximab biosimilar for the treatment of inflammatory bowel disease (IBD) was introduced in 2013, and today eight anti-TNF alpha biosimilars (three for infliximab and five for adalimumab) have been approved and licensed by the European Medicines Agency. Biosimilars present great potential in terms of cost saving and possible consequential reinvestment in the health care system. The increasing knowledge about the process of biosimilar development and use in IBD and the publication of many prospective clinical studies and real-life clinical experiences have progressively changed the point of view of IBD physicians.

Gel Polymer Electrolytes Based on Silica-Added Poly(ethylene oxide) Electrospun Membranes for Lithium Batteries.

Solid polymer electrolytes, in the form of membranes, offering high chemical and mechanical stability, while maintaining good ionic conductivity, are envisaged as a possible solution to improve performances and safety in different lithium cell configurations. In this work, we designed and prepared systems formed using innovative nanocomposite polymer membranes, based on high molecular weight poly(ethylene oxide) (PEO) and silica nanopowders, produced by the electrospinning technique. These membranes were subsequently gelled with solutions based on aprotic ionic liquid, carbonate solvents, and lithium salt.

Combined molecular modeling and cholinesterase inhibition studies on some natural and semisynthetic O-alkylcoumarin derivatives.

Coumarins of synthetic or natural origins are an important chemical class exerting diverse pharmacological activities. In the present study, 26 novel O-alkylcoumarin derivatives were synthesized and have been tested at 100 µM for their in vitro inhibitory potential against acetylcholinesterase (AChE) and butyrlcholinesterase (BChE) targets which are the key enzymes playing role in the pathogenesis of Alzheimer's disease. Among the tested coumarins, none of them could inhibit AChE, whereas 12 of them exerted a marked and selective inhibition against BChE as compared to the reference (galanthamine, IC = 46.

Novel biologically active principles from spinach, goji and quinoa.

Spinach leaves, goji berries and quinoa seeds are claimed to have a great nutraceutical potential due to their high content of compounds providing benefits for human health, such as amino acids, polyunsaturated fatty acids, carotenoids, betaine, vitamins, fibre, minerals and polyphenols. Samples of these plants were extracted with different solvent mixtures (e.g.

A Survey of the Anti-microbial Properties of Naturally Occurring Prenyloxyphenylpropanoids and Related Compounds.

O-Prenylphenylpropanoids represent a group of rare natural products. During the last twenty years, such phytochemicals have been revealed to possess a great pharmacological potential. These compounds have been obtained for the most part from plant species of the Rutaceae, Apiaceae, and Fabaceae families, as well as from fungi and bacteria.

Pain distress: the negative emotion associated with procedures in ICU patients.

Purpose: The intensity of procedural pain in intensive care unit (ICU) patients is well documented. However, little is known about procedural pain distress, the psychological response to pain.

Methods: Post hoc analysis of a multicenter, multinational study of procedural pain.

Natural oxyprenylated coumarins are modulators of melanogenesis.

Naturally occurring coumarins 7-isopentenyloxycoumarin, auraptene, and umbelliprenin are able to modulate the biosynthesis of melanin in murine Melan-a cells probably through the interaction with selected biological targets like estrogen receptor β and aryl hydrocarbon receptor. Such a modulation strictly depends on the individual structure of the coumarin: the presence of a 3,3-dimethylallyloxy side chain is a structural determinant for tanning activation whereas a farnesyl one leads to the opposite effect. The parent compound with a free OH group, umbelliferone, did not provide any interaction.

Analysis of biologically active oxyprenylated phenylpropanoids in Tea tree oil using selective solid-phase extraction with UHPLC-PDA detection.

An efficient analytical strategy based on different extraction methods of biologically active naturally occurring oxyprenylated umbelliferone and ferulic acid derivatives 7-isopentenyloxycoumarin, auraptene, umbelliprenin, boropinic acid, and 4'-geranyloxyferulic acid and quantification by UHPLC with spectrophotometric (UV/Vis) detection from Tea tree oil is reported. Absorption of the pure oil on AlO (Brockmann activity II) prior washing the resulting solid with MeOH and treatment of this latter with CHCl resulted the best extraction methodology in terms of yields of oxyprenylated secondary metabolites. Among the five O-prenylphenylpropanoids herein under investigation auraptene and umbelliprenin were never detected while 4'-geranyloxyferulic acid was the most abundant compound resulting from all the three extraction methods employed.

Mitochondrial heteroplasmy profiling in single human oocytes by next-generation sequencing.

Mitochondrial DNA (mtDNA) plays a key role in the development of a competent oocyte. Mutations of the mitochondrial genome lead to an altered energetic metabolism with negative effects on oocyte developmental competence. In this study, mtDNA heteroplasmy at an intra-oocyte level and between the different analyzed human oocytes ( = 12) was identified by a next-generation sequencing (NGS) protocol previously developed by this research group and submitted to GenBank.

A re-investigation of the phytochemical composition of the edible herb Amaranthus retroflexus L.

In this paper the presence of selected prenylated and unprenylated phenylpropanoids of nutraceutical value, namely umbelliferone, apigenin, 4'-geranyloxyferulic acid, 7-isopentenyloxycoumarin, auraptene, and umbelliprenin have been determined in all parts of the edible herb Amaranthus retroflexus extracted with different methodologies. Roots were seen to contain the widest variety of unprenylated and prenylated phenylpropanoids both in terms of number of secondary metabolites and their quantitites. Findings described in the present study underline how A.

Autologous hematopoietic stem cell transplantation for pediatric multiple sclerosis: a registry-based study of the Autoimmune Diseases Working Party (ADWP) and Pediatric Diseases Working Party (PDWP) of the European Society for Blood and Marrow Transplantation (EBMT).

Autologous hematopoietic stem cell transplantation (aHSCT) is a promising therapy for multiple sclerosis (MS), which has mainly been used in adults. The purpose of this study was to investigate efficacy and adverse events of aHSCT in the treatment of children with MS using data from the European Society for Blood and Marrow Transplantation registry. Twenty-one patients with a median follow-up time of 2.

Influence of immediate/delayed implant placement and implant platform on the peri-implant bone formation.

Aim: To determinate the influence of the timing and position of the implant placement, as well as the presence and absence of a buccal gap, associated with different implant platforms on bone formation around implants.

Methods And Materials: In a first surgical stage, two premolars in one side of the mandibular arch of 07 mongrel dogs were extracted. After a 120-day healing period, a second-stage surgery was performed, in which a full flap was raised and two implants were installed.

Comparison of different extraction methods and HPLC quantification of prenylated and unprenylated phenylpropanoids in raw Italian propolis.

In this paper the presence of selected prenylated and unprenylated phenylpropanoids, namely ferulic acid 1, boropinic acid 2, 4'-geranyloxyferulic acid 3, umbelliferone 4, 7-isopentenyloxycoumarin 5, and auraptene 6, have been determined in Italian raw propolis after having been extracted with different methodologies. An aqueous solution of β-cyclodextrin was the best extraction method for ferulic acid 1, treatment with indifferently EtOH or aqueous β-cyclodextrin were the most effective one for umbelliferone 4, boropinic acid 2 gave the best yields either with H2O/β-cyclodextrin or olive oil treatment or in biphasic systems, maceration with biphasic mixtures of aqueous β-cyclodextrin and olive oil was seen to be the most effective procedure for 7-isopentenyloxycoumarin 5, the only method providing significant quantities of 4'-geranyloxyferulic acid 3 was the maceration of raw propolis with olive oil, and finally auraptene 4 was best extracted with absolute EtOH. "Classic" maceration in general performed better than ultrasound-assisted one.

Complete sequence of human mitochondrial DNA obtained by combining multiple displacement amplification and next-generation sequencing on a single oocyte.

Mitochondrial DNA (mtDNA) plays a key role in the development of a competent oocyte. In this study, the complete mtDNA sequence obtained for the first time by multiple displacement amplification approach in combination with next-generation sequencing from a single human oocyte is reported (GenBank accession no. KT364276).

Neurophysiological biomarkers for Lewy body dementias.

Objective: Lewy body dementias (LBD) include both dementia with Lewy bodies (DLB) and Parkinson's disease with dementia (PDD), and the differentiation of LBD from other neurodegenerative dementias can be difficult. Currently, there are few biomarkers which might assist early diagnosis, map onto LBD symptom severity, and provide metrics of treatment response. Traditionally, biomarkers in LBD have focussed on neuroimaging modalities; however, as biomarkers need to be simple, inexpensive and non-invasive, neurophysiological approaches might also be useful as LBD biomarkers.

Prevention of valproic acid-induced neural tube defects by sildenafil citrate.

This study was undertaken to test the effects of sildenafil citrate (SC), a type 5 phosphodiesterase inhibitor, on valproic acid (VPA)-induced teratogenesis. On gestation day (GD) 8, ICR (CD-1) mice were treated by gastric intubation with SC at 0 (vehicle), 1.0, 2.

Phytochemistry of the genus Skimmia (Rutaceae).

The genus Skimmia is a rich source of interesting secondary metabolites, including 20 alkaloids derived from anthranilic acid, 45 coumarins, 21 limonoids, four cholestane derivatives, six pentacyclic triterpenes, six flavonoids, and two unusual fatty acid derivatives. Skimmia is employed in folk medicine e.g.

Analysis of biologically active oxyprenylated ferulic acid derivatives in Citrus fruits.

4'-Geranyloxyferulic (GOFA) and boropinic acid have been discovered during the last decade as interesting phytochemicals having valuable pharmacological effects as cancer chemopreventive, anti-inflammatory, neuroprotective, and anti-Helicobacter pylori agents. A reverse-phase HPLC-UV/Vis method for the separation and quantification of the title oxyprenylated ferulic acid derivatives in extracts obtained from peels of nine edible Citrus and Fortunella fruits was successfully applied. Concentration values showed a great variation between the different species, being orange (C.

In vitro anti-proliferative effect of naturally occurring oxyprenylated chalcones.

As a continuation of our ongoing studies aimed to depict the effects and mechanism of action of naturally occurring oxyprenylated phenylpropanoids and polyketides, in this paper we describe the synthesis and in vitro anti-proliferative effects of selected compounds belonging to the above cited classes of secondary metabolites on six cancer cell lines using the MTT colorimetric assay. Our study revealed that among the natural products tested, only oxyprenylated chalcones exhibited an appreciable effect (mean IC50 = 32 - 64 microM), while substituted alcohols, phenylpropenes, naphthoquinones, and aminoacid derivatives were by far less active or inactive.

Phytochemistry and pharmacognosy of the genus Acronychia.

The genus Acronychia (Rutaceae) comprise 44 species, most of which are represented by shrubs and small trees, distributed in a wide geographical area of South-Eastern Asia comprising China, India, Malaysia, Indonesia, Australia, and the islands of the western Pacific Ocean. Most of the species of the genus Acronychia have been used for centuries as natural remedies in the ethnomedical traditions of indigenous populations as anti-microbial, anti-fungal, anti-spasmodic, stomachic, anti-pyretic, and anti-haemorragic agent. Moreover fruits and aerial parts are used as food in salads and condiments, while the essential oil obtained from flowers and leaves has been employed in cosmetics production.

[Comparison between antibacterial coated suture vs standard suture to prevent the surgical site infections].

The surgical site infections (SSI) still represent an issue, which causes prolonged hospital staying, major costs for both healthcare system and professional insurance. Recent studies enlighten that using the antibacterial agent triclosan® leads to decrease infections rates. In this observational study we compared two groups of patients undergoing scheduled the so called clean surgery.

Re-investigation of the anthraquinone pool of Rhamnus spp.: madagascin from the fruits of Rhamnus cathartica and R. intermedia.

As a continuation of our ongoing studies aimed at revealing the presence of oxyprenylated anthraquinones in plants belonging to the genus Rhamnus, in this paper we describe the extraction and HPLC separation of madagascin (3-isopentenyloxyemodin) from the fruits of R. cathartica L. and R.

Nelumal A, the active principle from Ligularia nelumbifolia, is a novel farnesoid X receptor agonist.

A series of 29 oxyprenylated and azoprenylated phenylpropanoids were chemically synthesized and tested in transfected cultured HepG2 cells by means of the dual-luciferase assay as farnesoid X receptor (FXR) agonists, using the endogenous ligand chenodeoxycholic acid (CDCA) as reference drug. Among the tested molecules, three compounds, namely auraptene, nelumol A, and nelumal A showed a potency comparable to the endogenous ligand, with the latter natural product having a level of activity slightly superior to CDCA. Nelumal A is thus of interest as a valuable potential novel lead compound in the search for FXR agonists.