A computational study to assess the pathogenicity of single or combinations of missense variants on respiratory complex I.

Variants found in the respiratory complex I (CI) subunit genes encoded by mitochondrial DNA can cause severe genetic diseases. However, it is difficult to establish a priori whether a single or a combination of CI variants may impact oxidative phosphorylation. Here we propose a computational approach based on coarse-grained molecular dynamics simulations aimed at investigating new CI variants.

Situating the phosphonated calixarene-cytochrome C association by molecular dynamics simulations.

Protein-calixarenes binding plays an increasingly central role in many applications, spanning from molecular recognition to drug delivery strategies and protein inhibition. These ligands obey a specific bio-supramolecular chemistry, which can be revealed by computational approaches, such as molecular dynamics simulations. In this paper, we rely on all-atom, explicit-solvent molecular dynamics simulations to capture the electrostatically driven association of a phosphonated calix-[4]-arene with cytochome-C, which critically relies on surface-exposed paired lysines.

Response surface optimization of product yields and biofuel quality during fast hydrothermal liquefaction of a highly CO-tolerant microalgae.

The effects of biochemical components and processing variables (e.g., temperatures, solid-liquid ratio, ethanol concentration, and time) during fast hydrothermal liquefaction of a highly CO-tolerant microalgae (Micractinium sp.

Capturing the Recognition Dynamics of -Sulfonato-calix[4]arenes by Cytochrome c: Toward a Quantitative Free Energy Assessment.

Calix[]arenes' selective recognition of protein surfaces covers a broad range of timely applications, from controlling protein assembly and crystallization to trapping partially disordered proteins. Here, the interaction of -sulfonated calix-[4]-arenes with cytochrome c is investigated through all-atom, explicit water molecular dynamics simulations which allow characterization of two binding sites in quantitative agreement with experimental evidence. Free energy calculations based on the MM-PBSA and the attach-pull-release (APR) methods highlight key residues implicated in the recognition process and provide binding free energy results in quantitative agreement with isothermal titration calorimetry.

Molecular Dynamics Approach for Capturing Calixarene-Protein Interactions: The Case of Cytochrome C.

Functionalized supramolecular cages are of growing importance in biology and biochemistry. They have recently been proposed as efficient auxiliaries to obtain high-resolution cocrystallized proteins. Here, we propose a molecular dynamics investigation of the supramolecular association of sulfonated calix-[8]-arenes to cytochrome c starting from initially distant proteins and ligands.

Bimetallic carbon nanotube encapsulated Fe-Ni catalysts from fast pyrolysis of waste plastics and their oxygen reduction properties.

Carbon-based bimetallic electrocatalysts were obtained by catalytic pyrolysis of waste plastics with Fe-Ni-based catalysts and were used as efficient oxygen reduction reaction (ORR) catalysts in this study. The prepared iron-nickel alloy nanoparticles encapsulated in oxidized carbon nanotubes (FeNi-OCNTs) are solid products with a unique structure. Moreover, the chemical composition and structural features of FeNi-OCNTs were determined.

Preparation of Iron- and Nitrogen-Codoped Carbon Nanotubes from Waste Plastics Pyrolysis for the Oxygen Reduction Reaction.

A novel method for the preparation of iron- and nitrogen-codoped carbon nanotubes (Fe-N-CNTs) is proposed, based on the catalytic pyrolysis of waste plastics. First, carbon nanotubes are produced from pyrolysis of plastic waste over Fe-Al O ; then, Fe-CNTs and melamine are heated together in an inert atmosphere. Different co-pyrolysis temperatures are tested to optimize the electrocatalyst production.

Subjective score and outcomes after discharge from the intensive care unit: a prospective observational study.

Objective: Intensive care unit (ICU) discharge is a decision process that is usually performed subjectively. We evaluated whether a subjective score (Sabadell score) is associated with hospital outcomes.

Methods: We conducted a prospective cohort study from August 2014 to May 2015 at a tertiary-care private hospital in Brazil.

Plasma levels of levobupivacaine during continuous infusion via a wound catheter after major surgery in newborn infants: An observational study.

Background: Epidurals may be challenging in neonatal patients due to technical difficulties relating to insertion and the risk of local anaesthesia toxicity. The use of wound catheters with an infusion of local anaesthetic has been shown to be well tolerated in adults and older children. There are few data concerning wound catheter techniques in neonatal patients.

A snapshot of the physical and functional wiring of the Eps15 homology domain network in the nematode.

Protein interaction modules coordinate the connections within and the activity of intracellular signaling networks. The Eps15 Homology (EH) module, a protein-protein interaction domain that is a key feature of the EH-network, was originally identified in a few proteins involved in endocytosis and vesicle trafficking, and has subsequently also been implicated in actin reorganization, nuclear shuttling, and DNA repair. Here we report an extensive characterization of the physical connections and of the functional wirings of the EH-network in the nematode.

The Influence of Dietary Characteristics on the Milk Quantity and Quality of Riverine Buffaloes: Estimate of the Energy/Protein Requirements, for a Medium-high Production, in the First Ninety Days of Lactation.

The data used came from two trials undertaken under the same climatic conditions (spring-summer). In both trials pluriparious buffaloes were utilized similar in weight, body condition score, and milk production from the previous year. From the first trial the data used was from the sub-period 23-88 DIM provided by seven animals fed ad libitum with diet A (6.

The prognostic value of early aEEG in asphyxiated infants undergoing systemic hypothermia treatment.

Background: Induced moderate hypothermia (HT) for 72 h has been shown to reduce the combined outcome of death or severe neurodevelopmental disabilities in asphyxiated full-term infants. A pathological amplitude integrated EEG background as early as 3-6 h after birth, has been shown to correlate to poor prognosis.

Aim: The aim of this study was to investigate the correlation between amplitude integrated EEG during HT treatment and short-term outcome in asphyxiated full-term infants with moderate/severe hypoxic-ischaemic encephalopathy.

Passive induction of hypothermia during transport of asphyxiated infants: a risk of excessive cooling.

Background: Induced mild hypothermia is an emerging therapy that has been shown to reduce the combined outcome of death or severe neurodevelopmental disabilities in asphyxiated full-term infants if started within 6 h after birth.

Aim: To study the feasibility and safety of inducing hypothermia in asphyxiated infants already at the referring hospital by stopping active warming.

Methods: Temperatures during passive induction of hypothermia were prospectively collected from transported asphyxiated infants.

Juvenile myoclonic epilepsy with generalised and focal electroencephalographic abnormalities: a case report with a molecular genetic study.

This is the case of a 16-year-old girl with juvenile myoclonic epilepsy (JME) and maternal family history positive for epilepsy and febrile seizures, presenting ictal and interictal generalised, as well as focal paroxysmal abnormalities over the right central-temporal regions activated during sleep. The brain magnetic resonance image was normal and the seizures responded to therapy with valproate and lamotrigine. A molecular genetic analysis led to the identification of a polymorphism (A-->G) in position 10 in the intron 3 (rs949626) of the EFHC1 gene; and a polymorphism (T-->C) of the exon of the GABRA1 gene, without aminoacidic exchange.

Pharmacokinetics and pharmacodynamics of subcutaneous injection of long-acting human insulin analog glargine, NPH insulin, and ultralente human insulin and continuous subcutaneous infusion of insulin lispro.

To compare the pharmacokinetics/dynamics of the long-acting insulin analog glargine with NPH, ultralente, and continuous subcutaneous (SC) infusion of insulin lispro (continuous subcutaneous insulin infusion [CSII]), 20 C-peptide-negative type 1 diabetic patients were studied on four occasions during an isoglycemic 24-h clamp. Patients received SC injection of either 0.3 U/kg glargine or NPH insulin (random sequence, crossover design).

Lipopolysaccharide induces synthesis of mouse colony-stimulating factor-1 in vivo.

CSF-1 is a hemopoietic growth factor that regulates the survival, proliferation, and differentiation of mononuclear phagocytes, cells that are critical in the inflammatory response. In the case of Gram-negative infection, LPS plays an important role by inducing several cell types to produce the proinflammatory cytokines, IL-1, IL-6, and TNF-alpha. In this study, we examined the effects of i.

Oxidation of Cyclohexane by Molecular Oxygen Photoassisted by meso-Tetraarylporphyrin Iron(III)-Hydroxo Complexes.

The photochemical and photocatalytic properties of iron meso-tetraarylporphyrins bearing an OH(-) axial ligand and different substituents in the beta-positions of the porphyrin ring are reported. Irradiation (lambda = 365 nm) in the absence of dioxygen leads to the reduction of Fe(III) to Fe(II) with the formation of OH(*) radicals. Substituents at the pyrrole beta-positions are found to markedly affect the photoreduction quantum yields.

Improved postprandial metabolic control after subcutaneous injection of a short-acting insulin analog in IDDM of short duration with residual pancreatic beta-cell function.

Objective: To compare postprandial metabolic control after subcutaneous injection of a short-acting insulin analog [Lys(B289),Pro(B29)] (Lispro) or human regular insulin (Humulin R U-100 [Hum-R]) in insulin-dependent diabetes mellitus (IDDM) of short duration with residual beta-cell function.

Research Design And Methods: Six IDDM patients (age 25 +/- 2 years, diabetes duration 14 +/- 2 months, HbA1c 6.4 +/- 0.

IFN-gamma/lipopolysaccharide activation of macrophages is associated with protein kinase C-dependent down-modulation of the colony-stimulating factor-1 receptor.

IFN gamma/LPS treatment increases macrophage tumoricidal and microbicidal activity and inhibits CSF-1-induced macrophage proliferation. The mechanism underlying the latter effect was investigated in the CSF-1-dependent mouse macrophage cell line, BAC-1.2F5.

Modulation of colony-stimulating activity by interleukin 1 in mice: opposing effects of combined treatment with indomethacin or prostaglandin E2.

Following previous observations that interleukin 1 (IL-1) may have both positive and negative effects on the levels of circulating colony-stimulating factors (CSF) in mice, we have investigated the impact of human rIL-1 beta administration on serum concentrations of colony-stimulating activity (CSA, as defined by biossay) and macrophage-specific colony-stimulating factor (CSF-1, measured by RIA). In addition, we have studied the effects of IL-1 administered in conjunction with indomethacin or prostaglandin (PG) E2. Besides confirming the finding that exogenous IL-1 leads to a rapid increase in CSF detection, we obtained evidence that IL-1 may also result in the production of cyclo-oxygenase pathway products that down-regulate the IL-1-induced burst in CSA and CSF-1 levels.

Macrophage colony-stimulating factor in murine candidiasis: serum and tissue levels during infection and protective effect of exogenous administration.

Serum and tissue concentrations of the macrophage-specific colony-stimulating factor (CSF-1) and the number of CSF-1-responsive cells in bone marrow were investigated in mice chronically infected with a low-virulence strain of the opportunistic zoopathogenic yeast Candida albicans. CSF-1 levels in serum, brain, kidney, liver, and lung were significantly increased shortly after infection and remained elevated during the 2 weeks preceding the onset of specific T cell-dependent immunity. The number of monocytic precursor cells was also increased in the bone marrow of infected mice.

Mouse mesangial cells produce colony-stimulating factor-1 (CSF-1) and express the CSF-1 receptor.

CSF-1 stimulates the survival, proliferation, and differentiation of mononuclear phagocytes and may also play a role in placental development. The expression of CSF-1 and the CSF-1 receptor (CSF-1R) and their regulation were examined in cultures of mouse mesangial cells (MC). The concentration of CSF-1 in the medium of cultured MC increased linearly with time over 24 h.

CFU-C in Agar.

Agar culture systems for the clonal growth and differentiation of hemopoietic cells were first described 20 yr ago (1). The progenitor cells that developed into colonies in agar after several days of culture in the presence of a source of hemopoietic growth factor (2,3) were initially called "Colony Forming Units in Culture" (CFU-C). They are found in bone marrow, spleen, blood, fetal liver, and yolk sac.

Photoexcitation of the methionine-iron bond in iron(III) cytochrome c: bimolecular reaction with NADH.

When iron(III) cytochrome c aqueous solutions containing NADH are irradiated with polychromatic light (wavelength greater than 280 nm), iron(II) cytochrome c and NAD+ in the stoichiometric ratio 2/1 are observed to be the principal reaction products, independently of the presence of oxygen; in addition, a minor process due to direct photodegradation of the nucleotide is observed. The selection of monochromatic 290 nm irradiation light (at which NADH has an absorbance minimum) and an adequate reactant concentration allowed parallel reactions to be minimized and new information to be obtained on the mechanism of the photoredox process. The experimental results are consistent with a reaction mechanism whereby NADH donates one electron to a "reactive intermediate" of the hemoprotein formed from the light-induced methionine-to-iron charge transfer excited state.