Fractal Analysis of Cardiovascular Signals Empowering the Bioengineering Knowledge

The cardiovascular system is composed of a complex network of vessels, where highly uniform hierarchical branching structures are regulated by the anatomy and local flow requirements. Arteries bifurcate many times before they become capillaries where the scaling factor of vessel length, diameter and angle between two children branches is established at each level of recurrence. This behaviour can be easily described using a fractal scaling principle. Moreover, it was observed that the basic pattern of blood distribution is also fractal, imposed both by the anatomy of the vascular tree and the local regulation of vascular tone. In this chapter, arterial physiology was analysed, where waveform complexity of arterial pressure time series was related to arterial stiffness changes, pulse pressure variations and the presence wave reflection. Fractal dimension was used as a nonlinear measure, giving place to a ‘holistic approach of fractal dimension variations throughout the arterial network’, both in health and disease

Risk assessment of a bulk cryogenic tank: Beyond the Leak-Before-Break criterion

International audienceThe increase in the size and production capacity of air separation plants has boosted the need of developing methodologies to properly assess the risk related to major releases of liquefied gas. In this respect, the Leak-Before-Break (LBB) assessment is currently adopted to demonstrate the safety of the structures containing liquefied gas, under the assumption that the tank is always operated in nominal conditions. This assumption is questioned in this paper, which proposes a new methodology for the assessment of the risks related to cryogenic tank catastrophic rupture. The methodology provides a comprehensive understanding of the issues associated to the worst case rupture scenario: from the investigation of the causes of the undesirable operating conditions up to the analysis of the associated structural consequences, within a probabilistic framewo

Novel peptidomimetics related to Gonadotropin releasing hormone (GnRH)

Novel GnRH I and II analogues were designed and synthesized by Solid Phase Peptides Synthesis (SPPS), since GnRH has antiproliferative property, but poor metabolic stability. To rationalize synthetic difficulties, molecular dynamics simulations were performed, showing the conformational behavior of three derivatives. Among the two peptidomimetics series (Ie,f and IIe,f , GnRH I and GnRH II analogues respectively) several compounds (Id-f and IIc-e) showed a significant binding affinity. In particular, derivative Ie has an increased metabolic stability with respect to the physiological ligand (Ie t1/2= 3.96 h versus GnRH I t1/2 = 2.63 h)

Computational mechanistic study of thionation of carbonyl compounds with Lawesson's reagent

The thionation reaction of carbonyl compounds with Lawesson's reagent (LR) has been studied using density functional theory methods and topological analyses. After dissociation of LR, the reaction takes place through a two-step mechanism involving (i) a concerted cycloaddition between one monomer and the carbonyl compound to form a four-membered intermediate and (ii) a cycloreversion leading to the thiocarbonyl derivative and phenyl(thioxo)phosphine oxide. Topological analyses confirmed the concertedness and asynchronicity of the process. The second step is the rate-limiting one, and the whole process resembles the currently accepted mechanism for the lithium salt-free Wittig reaction. No zwitterionic intermediates are formed during the reaction, although stabilizing electrostatic interactions are present in initial stages. Phenyl(thioxo)phosphine oxide formed in the thionation reaction is capable of performing a second thionation, although with energy barriers higher than the first one. The driving force of the thionation reactions is the formation of trimers from the resulting monomers. In agreement with experimental observations, the amides are the most reactive when compared with esters, aldehydes, and ketones and the reaction is slightly influenced by the polarity of the solvent. Whereas for amides and esters substituents have little effect, aldehydes and ketones are influenced by both steric and electronic effects.This work was supported by the Spanish Ministerio de Economia y Competitividad (MINECO) (Project CTQ2013-44367-C2-1-P), by the Fondos Europeos para el Desarrollo Regional (FEDER), and by the Gobierno de Aragon (Zaragoza, Spain, Bioorganic Chemistry Group, E-10). M.A.C. thanks the University of Catania for partial financial support.Peer Reviewe

A full conformational characterization of antiandrogen cortexolone- 17α-propionate and related compounds through theoretical calculations and nuclear magnetic resonance spectroscopy

Cortexolone-17\u3b1-propionate is a topical antiandrogen under investigation for the treatment of androgen-related skin disorders. A full conformational characterization was realized, in comparison with other steroidal androgens and antiandrogens, by means of theoretical calculations at the B3LYP/6-31G(d) level supported by high-field NMR analyses. All of the studied molecules showed a good overlay; nevertheless, the different functional groups present in the skeleton of the molecules drive the individual biological profile. \ua9 2014 the Partner Organisations

Molecular dynamics simulations of the Salmonella typhi Vi antigenic polysaccharide and effects of the introduction of a zwitterionic motif

A series of hexasaccharides corresponding to the Vi capsular polysaccharide, a polymer of \u3b1-(1\u21924)-galacturonic acid, and analogs containing a zwitterionic motif with various degrees of acetylation at positions 3 have been modeled. When submitted to molecular dynamics simulations in a water box, all the structures visited only two quite restricted regions of the /\u3c8 conformational space both corresponding to extended geometries without any tendency towards supercoiling. The most stable conformation showed a clockwise helix arrangement of substituents on the molecular surface whereas the opposite arrangement was observed for the other conformation. The flexibility of the system and the hydrophobic character of the molecular surface are modulated by the 3-O-acetyl groups that confer rigidity to the system. In the zwitterionic analogs, the introduction of positive charges in the place of the acetamido groups alters the hydrophobicity that can be regained by methylation of the amino groups. The needed molecular flexibility can be obtained by the complete deacetylation at positions 3

Photoluminescence, photoabsorption and photoemission studies of hydrazone thin film used as hole transporting material in OLEDs

A fotoluminescência de filmes finos de 1-(3-metilfenil)-1,2,3,4-tetrahidroquinolina-6-carboxialdeído-1,1’-difenilhidrazona foi monitorada em função da irradiação com luz UV. A intensidade da emissão decresce exponencialmente com o tempo de exposição, sugerindo degradação das amostras. Com o objetivo de investigar os mecanismos de degradação e determinar a estrutura eletrônica desse material orgânico usado com sucesso como camada transportadora de buracos na fabricação de diodos orgânicos emissores de luz (OLEDs), foram empregadas as técnicas de fotoabsorção e de fotoemissão nas bordas 1s do carbono e do nitrogênio bem como na banda de valência. A influência da luz solar foi simulada usando radiação síncrotron não-monocromática. Após exposição, todos os espectros apresentam um decréscimo nos sinais de fotoabsorção e de fotoemissão, que é menos acentuado na borda do carbono, apresentando, entretanto, um decréscimo drástico na borda do nitrogênio e na região de valência. O estudo sugere que a perda de nitrogênio é a principal causa para a quebra do sistema π, levando, dessa forma, à falha do dispositivo fabricado com esse composto.Photoluminescence (PL) emission of 1-(3-methylphenyl)-1,2,3,4-tetrahydroquinoline-6-carboxyaldehyde-1,1’-diphenylhydrazone (MTCD) thin films was monitored as a function of UV irradiation, and it was found to decrease exponentially with the exposure time. In order to gain insight into the degradation mechanisms and evaluate the electronic structure of this organic material used with good results as hole transporting layer (HTL) in the fabrication of organic light emitting diodes (OLEDs), synchrotron radiation-based photoabsorption and photoemission techniques at the carbon and nitrogen 1s edges as well as at the valence band were employed. The influence of sunlight was simulated using non-monochromatized synchrotron radiation. After exposure all the spectra show a decrease of the photoabsorption and photoemission signals, however, while it is less accentuated at the carbon edge, at the nitrogen edge and at the valence region it decreases drastically. The loss of nitrogen is suggested to be the main step in the disruption of the π system, leading to the failure of the devices fabricated with this compound as hole transporting layer

A microcosm treatability study for evaluating wood mulch-based amendments as electron donors for trichloroethene (Tce) reductive dechlorination

In this study, wood mulch-based amendments were tested in a bench-scale microcosm experiment in order to assess the treatability of saturated soils and groundwater from an industrial site contaminated by chlorinated ethenes. Wood mulch was tested alone as the only electron donor in order to assess its potential for stimulating the biological reductive dechlorination. It was also tested in combination with millimetric iron filings in order to assess the ability of the additive to accelerate/improve the bioremediation process. The efficacy of the selected amendments was compared with that of unamended control microcosms. The results demonstrated that wood mulch is an effective natural and low-cost electron donor to stimulate the complete reductive dechlorination of chlorinated solvents to ethene. Being a side-product of the wood industry, mulch can be used in environmental remediation, an approach which perfectly fits the principles of circular economy and addresses the compelling needs of a sustainable and low environmental impact remediation. The efficacy of mulch was further improved by the co-presence of iron filings, which accelerated the conversion of vinyl chloride into the ethene by increasing the H2 availability rather than by catalyzing the direct abiotic dechlorination of contaminants. Chemical analyses were corroborated by biomolecular assays, which confirmed the stimulatory effect of the selected amendments on the abundance of Dehalococcoides mccartyi and related reductive dehalogenase genes. Overall, this paper further highlights the application potential and environmental sustainability of wood mulch-based amendments as low-cost electron donors for the biological treatment of chlorinated ethenes

Prevention of healthcare-associated infections: knowledge among dental students in seven Italian universities

Background: Lack of knowledge is the major reason for non-compliance with correct healthcare-associated infections (HAI) prevention procedures. The aim of this study was to evaluate knowledge of the Dental School (DSS) and Dental Hygiene (DHS) students with regard to the prevention of HAI, as basic knowledge for improving and harmonizing the educational content in the different Italian Universities. Methods: A cross-sectional study was carried out using an anonymous questionnaire that was completed by DSS (I, II, III, IV, and V year) in seven Universities and DHS (I, II, and III year) in three Universities. The questions dealt with three specific areas: healthcare-associated infections, standard recautions and hand hygiene. Factors associated with an unacceptable level of knowledge (score <17.5) were analyzed using a logistic regression model. A p value <0.05 was considered to be significant. Results: Five hundred and four questionnaires were collected: 81.5% for DSS and 18.5% for DHS. Mean overall score (\ub1DS) achieved by the total number of students was 18.2\ub12.93 on an overall perfect score of 25; 18.2\ub13.04 for DSS and 17.8\ub12.31 for DHS. Stratifying by area, the average score 2.7\ub11.07 (53%) for HAI, 10.3\ub11.61 (85.9%) for standard precautions, and 5.2\ub11.44 (64.8%) for hand hygiene was observed. A significantly different level of knowledge (p<0.001) between DSS and DHS was observed only for HAI (2.8\ub11.07 for DSS vs 2.1\ub10.96 for DHS). Significant differences among the academic years were found only for DSS concerning HAI and standard precautions. The logistic regression model showed that an age <23 years was a risk factor for lack of knowledge on HAI, but a protective factor for lack of knowledge about standard precautions and hand hygiene; attending DH degree course was associated with lack of knowledge on HAI