Molecular Modeling and Molecular Dynamics Studies of Hydralazine with Human DNA Methyltransferase 1

A series of DNA methyltransferase 1 (DNMT1) inhibitors were modeled by docking and molecular dynamics studies to rationalize their activity. Our findings will be valuable in guiding research efforts toward the rational design and virtual screening of novel DNMT inhibitors.

     

Design and performance of two-stage reverse osmosis plant

Simple explicit equations are derived for the design of permeate-staged and reject-staged reverse osmosis plants. Their accuracy has been tested against iterative numerical procedures. Errors in the membrane area of both stages are below 10% under normal operating conditions. Therefore, the method can be usefully applied for quick initial estimates and for discriminating between competing processes. Two design examples are presented: sea-water desalination and sugar solution concentration. Recoveries of up to 40% can be expected even for highly concentrated sea-water (50 000 ppm). Concentrations of more than 35 wt.% can also be obtained with relatively low energy. In both cases reverse osmosis proves to be competitive with evaporative processes.     

Structure-activity relationship study of 16 a-thiocamptothecins: an integrated in vitro and in silico approach

The instability of the hydroxylactone E ring represents a critical drawback of camptothecins, because the lactone ring is recognized to be essential for stabilization of topoisomerase I‐mediated DNA cleavage. In an attempt to investigate the effect of the thiopyridone pharmacophofore on the molecular and pharmacological features of the drug, we prepared a series of novel 16 a‐thiocamptothecin analogues. Due to the sulfur atom, a destabilization of the hydrogen bond between the hydroxy group in position 17 of the opened E ring and the carbonyl of the pyridone moiety is predicted, thus shifting the equilibrium toward the closed lactone form and increasing the lipophilic properties of the compounds. This feature was associated with superior antiproliferative potency, with reduced interaction with the human serum albumin and with substantial increase of the persistence of the topoisomerase I–DNA cleavable complex. These effects were prominent for thio‐SN38, the most active compound of the series. The favorable interactions at the molecular and cellular level of the reported thiocamptothecins confer promising features, and these compounds warrant preclinical development.     

Associated factors to dietary intake of fruits and vegetables in Bucaramanga, Colombia

The objective of this study was to determine associated factors to the consumption of fruit and vegetables (FV) in the adult population of each socioeconomic status (SES) in Bucaramanga, Colombia. We conducted a cross-sectional in a sample of 317 people and we measured socio-demographic, economic and anthropometric variables and dietary factors related to the purchase and consumption of FV. We made a survey, a 24-Hour dietary recall and we did anthropometric measurements. Portion sizes were estimated with a standardized set of utensils and food-photography atlas. Frequencies, measures of central tendency and dispersion were established and Logistic Regression models were used for the bi and multivariate analysis. Average consumption of FV was 162.6 g/day (188.5 g in high SES and 145.7 g in low SES, p = 0.056). On average 2 servings per day of FV (2.3 servings in high SES and 1.5 in low SES, p = 0.055). The prevalence of adequate intake of FV (more than 5 servings / day) was 8.6% (8.9% in high SES and 8.4% in low SES, p = 0.896). The associated factor to consumption of FV was BMI > or =25 (OR: 0.31, CI (95%): 0.11-0.89, p = 0.030), adjusted for occupation, income, SES, and number of family members. FV consumption is low; excess weight is the only variable associated to no-consumption of five or more servings; causes: cost to the consumption of fruit and flavor in the case of vegetables.     

New Blended Cement from Polishing and Glazing Ceramic Sludge

Waste generated in ceramic tiles manufacturing is not usually recycled inside the productive plant, but rather disposed to landfill. This paper deals with ceramic residues from polishing and glazing processes, as constituents for innovative blended cements. New binders made up of 75% CEM I 52.5 R and 25% residues were chemically, physically, and mechanically characterized with reference to EN 197-1 requirements and the results compared with ordinary Portland cement. Mechanical strength development and microstructure of the relevant mortar have been investigated up to 90 days of curing, and the behavior of polishing and glazing residues as cement constituents is reported.     

On the Catalytic Activity of Cobalt Oxide for the Steam Reforming of Ethanol

The paper presents an investigation on the catalytic activity for the ethanol steam reforming of Co₃O₄ oxidized, reduced and supported on MgO, and of CoO in MgO solid solution. Only samples containing metallic cobalt are found to be active for reforming reaction. H₂-TPR characterization of aged samples shows that reaction mixture oxidizes a small fraction of metallic cobalt to Co⁺². A distinct role of Co⁺² and Co⁰ in the reaction is enlightened.     

High and low surface area NiO–MgO and CoO–MgO solid solutions: a study of XPS surface composition and CO oxidation activity

Oxide solid solutions NiO–MgO of high surface area were studied by XPS. The surface Ni²⁺ concentration was found to be equal, within experimental errors, to the bulk concentration. The result is analogous to that found previously for the low surface area NiO–MgO system and for both the high and low surface area systems of CoO–MgO. The catalytic oxidation of CO by O₂, on high and low surface area NiO–MgO and CoO–MgO materials, was investigated with the aim of relating the catalytic activity with transition metal ion nature and concentration. Turnover frequency data (CO₂ molecules produced per second per surface atom) show that the activity is due primarily to the transition metal ions and is not subject to the ions being in special configurations (dimers or trimers) or in special positions (edges, corners). The activity of CoO–MgO is higher than that of NiO–MgO solid solution. This revised version was published online in June 2006 with corrections to the Cover Date.     

Modulation on C‐ and N‐Terminal Moieties of a Series of Potent and Selective Linear Tachykinin NK2 Receptor Antagonists

Herein we describe the synthesis of a series of new potent tachykinin NK₂ receptor antagonists by the modulation of the C‐ and N‐terminal moieties of ibodutant (MEN 15596, 1 ). The N‐terminal benzo[b]thiophene ring was replaced by different substituted naphthalenes and benzofurans, while further modifications were evaluated at the C‐terminal tetrahydropyran moiety. Most compounds demonstrated a high affinity for the human NK₂ receptor and high in vitro antagonist potency, indicating that a wide range of substituents at both termini can be incorporated in the molecule without detrimental effects on the interactions with the NK₂ receptor. Selected compounds were tested in vivo confirming their activity as NK₂ antagonists. In particular, after both iv and id administration to guinea pig, compound 61 b was able to antagonize NK₂‐induced colonic contractions with a potency and duration‐of‐action fully comparable to the reference compound 1 (MEN 15596, ibodutant).     

Isothermal crystallization study on a biodegradable segmented copolymer constituted by glycolide and trimethylene carbonate units

The isothermal crystallization behavior of a segmented copolymer constituted by hard blocks of polyglycolide and soft segments derived from the copolymerization of glycolide and trimethylene carbonate was investigated. This polymer has applied relevance because it is one of the most widely used for bioabsorbable surgical sutures. Calorimetric, optical microscopy, and infrared techniques were combined to understand the thermal properties and the different factors that influence the crystallization process. Basically, only the hard blocks crystallized, although certain processing conditions allowed performing an additional crystallization associated with small lamellar domains of the soft segment. Crystallization from both the melt and the glass state rendered positive spherulites with a fibrillar texture. The observed unusual sign of birefringence was a consequence of the close packing structure of polyglycolide, which was also corroborated by electron diffraction patterns. Crystallization was characterized by an athermal nucleation, which allowed accurate estimation of the secondary nucleation parameter by using the calorimetric data only. Significant differences in the Avrami exponent (from 2.32 to 1.45) were found between the cold and hot isothermal crystallizations. The stronger geometric constraints observed in the crystallization from the glass state were also corroborated by FTIR analyses. © 2009 Wiley Periodicals, Inc. J Appl Polym Sci, 2010     

Light induced electropolymerization of poly(3,4-ethylenedioxythiophene) on niobium oxide

The photoelectrochemical polymerization of poly(3,4-ethylenedioxythiophene), PEDOT, was successfully realized on anodic film grown to 50 V on magnetron sputtered niobium. Photocurrent Spectroscopy was employed to study the optical properties of Nb/Nb₂O₅/PEDOT/electrolyte interface in a large range of potential, and to get an estimate of the band gap and flat band potential of both the oxide and the polymer. Scanning Electron Microscopy was used to study the morphology of PEDOT. Both the optical and morphological features of the photoelectrochemically grown polymer were compared with those showed by PEDOT electropolymerized on gold conducting substrate.