Computational analysis and physico-chemical characterization of an inclusion compound between praziquantel and methyl-beta-cyclodextrin for use as an alternative in the treatment of schistosomiasis

Schistosomiasis is still an endemic disease in many regions, with 250 million people infected with Schistosoma and about 500,000 deaths per year. Praziquantel (PZQ) is the drug of choice for schistosomiasis treatment, however it is classified as Class II in the Biopharmaceutics Classification System, as its low solubility hinders its performance in biological systems. The use of cyclodextrins is a useful tool to increase the solubility and bioavailability of drugs. The aim of this work was to prepare an inclusion compound of PZQ and methyl-beta-cyclodextrin (MeCD), perform its physico-chemical characterization, and explore its in vitro cytotoxicity. SEM showed a change of the morphological characteristics of PZQ:MeCD crystals, and IR data supported this finding, with changes after interaction with MeCD including effects on the C-H of the aromatic ring, observed at 758 cm(-1). Differential scanning calorimetry measurements revealed that complexation occurred in a 1:1 molar ratio, as evidenced by the lack of a PZQ transition temperature after inclusion into the MeCD cavity. In solution, the PZQ UV spectrum profile in the presence of MeCD was comparable to the PZQ spectrum in a hydrophobic solvent. Phase solubility diagrams showed that there was a 5.5-fold increase in PZQ solubility, and were indicative of a type A(L) isotherm, that was used to determine an association constant (K(a)) of 140.8 M(-1). No cytotoxicity of the PZQ:MeCD inclusion compound was observed in tests using 3T3 cells. The results suggest that the association of PZQ with MeCD could be a good alternative for the treatment of schistosomiasis.

A computational tool to assist the analysis of the transformer behavior related to lightning

This paper proposes the application of computational intelligence techniques to assist complex problems concerning lightning in transformers. In order to estimate the currents related to lightning in a transformer, a neural tool is presented. ATP has generated the training vectors. The input variables used in Artificial Neural Networks (ANN) were the wave front time, the wave tail time, the voltage variation rate and the output variable is the maximum current in the secondary of the transformer. These parameters can define the behavior and severity of lightning. Based on these concepts and from the results obtained, it can be verified that the overvoltages at the secondary of transformer are also affected by the discharge waveform in a similar way to the primary side. By using the tool developed, the high voltage process in the distribution transformers can be mapped and estimated with more precision aiding the transformer project process, minimizing empirics and evaluation errors, and contributing to minimize the failure rate of transformers. (C) 2011 Elsevier Ltd. All rights reserved.

An effortless hybrid method to solve economic load dispatch problem in power systems

This paper proposes a new approach and coding scheme for solving economic dispatch problems (ED) in power systems through an effortless hybrid method (EHM). This novel coding scheme can effectively prevent futile searching and also prevents obtaining infeasible solutions through the application of stochastic search methods, consequently dramatically improves search efficiency and solution quality. The dominant constraint of an economic dispatch problem is power balance. The operational constraints, such as generation limitations, ramp rate limits, prohibited operating zones (POZ), network loss are considered for practical operation. Firstly, in the EHM procedure, the output of generator is obtained with a lambda iteration method and without considering POZ and later in a genetic based algorithm this constraint is satisfied. To demonstrate its efficiency, feasibility and fastness, the EHM algorithm was applied to solve constrained ED problems of power systems with 6 and 15 units. The simulation results obtained from the EHM were compared to those achieved from previous literature in terms of solution quality and computational efficiency. Results reveal that the superiority of this method in both aspects of financial and CPU time. (C) 2011 Elsevier Ltd. All rights reserved.

Monte Carlo thermodynamic and structural properties of the TIP4P water model: dependence on the computational conditions

Classical Monte Carlo simulations were carried out on the NPT ensemble at 25°C and 1 atm, aiming to investigate the ability of the TIP4P water model [Jorgensen, Chandrasekhar, Madura, Impey and Klein; J. Chem. Phys., 79 (1983) 926] to reproduce the newest structural picture of liquid water. The results were compared with recent neutron diffraction data [Soper; Bruni and Ricci; J. Chem. Phys., 106 (1997) 247]. The influence of the computational conditions on the thermodynamic and structural results obtained with this model was also analyzed. The findings were compared with the original ones from Jorgensen et al [above-cited reference plus Mol. Phys., 56 (1985) 1381]. It is notice that the thermodynamic results are dependent on the boundary conditions used, whereas the usual radial distribution functions g(O/O(r)) and g(O/H(r)) do not depend on them.

Strand Analysis, a free online program for the computational identification of the best RNA interference (RNAi) targets based on Gibbs free energy

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Convexity of the extreme zeros of Gegenbauer and Laguerre polynomials

Let C-n(lambda)(x), n = 0, 1,..., lambda > -1/2, be the ultraspherical (Gegenbauer) polynomials, orthogonal. in (-1, 1) with respect to the weight function (1 - x(2))(lambda-1/2). Denote by X-nk(lambda), k = 1,....,n, the zeros of C-n(lambda)(x) enumerated in decreasing order. In this short note, we prove that, for any n is an element of N, the product (lambda + 1)(3/2)x(n1)(lambda) is a convex function of lambda if lambda greater than or equal to 0. The result is applied to obtain some inequalities for the largest zeros of C-n(lambda)(x). If X-nk(alpha), k = 1,...,n, are the zeros of Laguerre polynomial L-n(alpha)(x), also enumerated in decreasing order, we prove that x(n1)(lambda)/(alpha + 1) is a convex function of alpha for alpha > - 1. (C) 2002 Published by Elsevier B.V. B.V.

Structural studies of prephenate dehydratase from Mycobacterium tuberculosis H37Rv by SAXS, ultracentrifugation, and computational analysis

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Lambda c(+), Sigma(c), and Lambda(b) hypernuclei in the quark-meson coupling model

Charmed (and bottom) hypernuclei are studied in the quark-meson coupling (QMC) model. This completes systematic studies of charmed (Lambda(c)(+), Sigma(c), Xi(c)), and Lambda(b) hypernuclei in the QMC model. Effects of the Pauli blocking due to the underlying quark structure of baryons, and the Sigma(c)N-Lambda(c)N channel coupling are phenomenologically taken into account at the hadronic level in the same way as those included for strange hypernuclei. Our results suggest that the Sigma(c)(++) and Xi(c)(+) hypernuclei are very unlikely to be formed. while the Lambda(c)(+), Xi(c)(0) and Lambda(b) hypernuclei are quite likely to be formed. For the Sigma(c)(+) hypernuclei, the formation probability is non-zero, though small. A detailed analysis is also made about the phenomenologically introduced Pauli blocking and channel coupling effects for the Sigma(c)(0) hypernuclei.

Search for R-parity violating supersymmetry via the LL(E)over-bar couplings lambda(121), lambda(122) or lambda(133) in p(p)over-bar collisions at root s=1.96 TeV

A search for gaugino pair production with a trilepton signature in the framework of R-parity violating supersymmetry via the couplings; lambda(121), lambda(122), or lambda(133) is presented. The data, corresponding to an integrated luminosity of L approximate to 360 pb(-1), were collected from April 2002 to August 2004 with the D0 detector at the Fermilab Tevatron Collider, at a center-of-mass energy of root s = 1.96 TeV. This analysis considers final states with three charged leptons with the flavor combinations eel, mu mu l, and ee tau (l = e or mu). No evidence for supersymmetry is found and limits at the 95% confidence level are set on the gaugino pair production cross section and lower bounds on the masses of the lightest neutralino and chargino are derived in two supersymmetric models. (c) 2006 Elsevier B.V. All rights reserved.

Regge calculus in teleparallel gravity

In the context of the teleparallel equivalent of general relativity, the Weitzenbock manifold is considered as the limit of a suitable sequence of discrete lattices composed of an increasing number of smaller and smaller simplices, where the interior of each simplex (Delaunay lattice) is assumed to be flat. The link lengths l between any pair of vertices serve as independent variables, so that torsion turns out to be localized in the two-dimensional hypersurfaces (dislocation triangle, or hinge) of the lattice. Assuming that a vector undergoes a dislocation in relation to its initial position as it is parallel transported along the perimeter of the dual lattice (Voronoi polygon), we obtain the discrete analogue of the teleparallel action, as well as the corresponding simplicial vacuum field equations.

Measurement of the Lambda(0)(b) lifetime using semileptonic decays

We report a measurement of the Lambda(0)(b) lifetime using a sample corresponding to 1.3 fb(-1) of data collected by the D0 experiment in 2002-2006 during run II of the Fermilab Tevatron collider. The Lambda(0)(b) baryon is reconstructed via the decay Lambda(0)(b)->mu(nu) over bar Lambda X-+(c). Using 4437 +/- 329 signal candidates, we measure the Lambda(0)(b) lifetime to be tau(Lambda(0)(b))=1.290(-0.110)(+0.119)(stat)(-0.091)(+0.087)(syst) ps, which is among the most precise measurements in semileptonic Lambda(0)(b) decays. This result is in good agreement with the world average value.

Measurement of the Lambda(b) lifetime in the exclusive decay Lambda(b)-> J/psi Lambda

We have measured the Lambda(b) lifetime using the exclusive decay Lambda(b)-> J/psi Lambda, based on 1.2 fb(-1) of data collected with the D0 detector during 2002-2006. From 171 reconstructed Lambda(b) decays, where the J/psi and Lambda are identified via the decays J/psi ->mu(+)mu(-) and Lambda -> p pi, we measured the Lambda(b) lifetime to be tau(Lambda(b))=1.218(-0.115)(+0.130)(stat)+/- 0.042(syst) ps. We also measured the B-0 lifetime in the decay B-0 -> J/psi(mu(+)mu(-))K-S(0)(pi(+)pi(-)) to be tau(B-0)=1.501(-0.074)(+0.078)(stat)+/- 0.050(syst) ps, yielding a lifetime ratio of tau(Lambda(b))/tau(B-0)=0.811(-0.087)(+0.096)(stat)+/- 0.034(syst).

Kaon condensation and lambda-nucleon loop in the relativistic mean-field approach

The possibility of kaon condensation in high-density symmetric nuclear matter is investigated including both s- and p-wave kaon-baryon interactions within the relativistic mean-field (RMF) theory. Above a certain density, we have a collective (D) over bar (S) state carrying the same quantum numbers as the antikaon. The appearance of the (K) over bar (S) state is caused by the time component of the axial-vector interaction between kaons and baryons. It is shown that the system becomes unstable with respect to condensation of K-(K) over bar (S) pairs. We consider how the effective baryon masses affect the kaon self-energy coming from the time component of the axial-vector interaction. Also, the role of the spatial component of the axial-vector interaction on the possible existence of the collective kaonic states is discussed in connection with A-mixing effects in the ground state of high-density matter: Implications of K (K) over bar (S) condensation for high-energy heavy-ion collisions are briefly mentioned. (c) 2005 Elsevier B.V. All rights reserved.

Measurement of the Lambda(0)(b) lifetime in the decay Lambda(0)(b)-> J/psi Lambda(0) with the D0 detector

We present measurements of the Lambda(b)(0) lifetime in the exclusive decay channel Lambda(b)(0)-> J/psi Lambda(0), with J/psi ->mu(+)mu(-) and Lambda(0)-> p pi(-), the B-0 lifetime in the decay B-0-> J/psi K-S(0) with J/psi ->mu(+)mu(-) and K-S(0)->pi(+)pi(-), and the ratio of these lifetimes. The analysis is based on approximately 250 pb(-1) of data recorded with the D0 detector in p (p) over bar collisions at root s = 1.96 TeV. The Lambda(b)(0) lifetime is determined to be tau(Lambda(b)(0))=1.22(-0.18)(+0.22)(stat)+/- 0.04(syst) ps, the B-0 lifetime tau(B-0)=1.40(-) (+0.11)(0.10)(stat)+/- 0.03(syst) ps, and the ratio tau(Lambda(b)(0))/tau(B-0)=0.87(-) (+0.17)(0.14)(stat)+/- 0.03(syst). In contrast with previous measurements using semileptonic decays, this is the first determination of the Lambda(b)(0) lifetime based on a fully reconstructed decay channel.