Abstract: In this paper we report the quantitative structure activity relationship of novel bis-triazole derivatives for predicting the activity profile. The full model encompassed a dataset of 46 Bis- triazoles. Tripos Sybyl X 2.0 program was used to conduct CoMSIA QSAR modeling. The Partial Least-Squares (PLS) analysis method was used to conduct statistical analysis and to derive a QSAR model based on the field values of CoMSIA descriptor. The compounds were divided into test and training set. The compounds were evaluated by various CoMSIA parameters to predict the best QSAR model. An optimum numbers of components were first determined separately by cross-validation regression for CoMSIA model, which were then applied in the final analysis. A series of parameters were used for the study and the best fit model was obtained using donor, partition coefficient and steric parameters. The CoMSIA models demonstrated good statistical results with regression coefficient (r2) and the cross-validated coefficient (q2) of 0.575 and 0.830 respectively. The standard error for the predicted model was 0.16322. In the CoMSIA model, the steric descriptors make a marginally larger contribution than the electrostatic descriptors. The finding that the steric descriptor is the largest contributor for the CoMSIA QSAR models is consistent with the observation that more than half of the binding site area is occupied by steric regions.
Abstract: This work deals with the synthesis and the determination of some surface properties of a new anionic surfactant belonging to sulfonamide derivatives. The interest in this new surfactant is that its behavior in aqueous solution is interesting both from a fundamental and a practice point of view. Indeed, it is well known that this kind of surfactant leads to the formation of bilayer structures, and the microstructures obtained have applications in various fields, ranging from cosmetics to detergents, to biological systems such as cell membranes and bioreactors. The surfactant synthesized from pure n-alkane by photosulfochlorination and derivatized using N-ethanol amine is a mixture of position isomers. These compounds have been analyzed by Gas Chromatography coupled to Mass Spectrometry by Electron Impact mode (GC -MS/IE), and IR. The surface tension measurements were carried out, leading to the determination of the critical micelle concentration (CMC), surface excess and the area occupied per molecule at the interface. The foaming power has also been determined by Bartsch method, and the results have been compared to those of commercial surfactants. The stability of the foam formed has also been evaluated. These compounds show good foaming power characterized in most cases by dry foam.
Abstract: The concept of adaptive shape parameters (ASP) has been presented for solution of incompressible Navier Strokes equations using mesh-free local Radial Basis Functions (RBF). The aim is to avoid ill-conditioning of coefficient matrices of RBF weights and inaccuracies in RBF interpolation resulting from non-optimized shape of basis functions for the cases where data points (or nodes) are not distributed uniformly throughout the domain. Unlike conventional approaches which assume globally similar values of RBF shape parameters, the presented ASP technique suggests that shape parameter be calculated exclusively for each data point (or node) based on the distribution of data points within its own influence domain. This will ensure interpolation accuracy while still maintaining well conditioned system of equations for RBF weights. Performance and accuracy of ASP technique has been tested by evaluating derivatives and laplacian of a known function using RBF in Finite difference mode (RBFFD), with and without the use of adaptivity in shape parameters. Application of adaptive shape parameters (ASP) for solution of incompressible Navier Strokes equations has been presented by solving lid driven cavity flow problem on mesh-free domain using RBF-FD. The results have been compared for fixed and adaptive shape parameters. Improved accuracy has been achieved with the use of ASP in RBF-FD especially at regions where larger gradients of field variables exist.
Abstract: Takerbucht is the only cultivar of date palm known as being resistant to the bayoud disease, caused by Fusarium oxysporum f. sp. albedinis (F.o.a.). In the aim to understand more about the defense mechanisms implied, we realized phytochemical analyses of this cultivar leaflets and roots and this, for the first time, using gas chromatography-mass spectrometry (GC-MS).The examination of our results shows that fifty-four molecules have been detected, fourteen of which are common to leaflets and roots. This study revealed also the organs' richness in derivatives fatty acids: both saturated and unsaturated are represented mainly by methyl esters of Hexadecanoic and 9,12,15-Octadecatrienoic acids. 1-Dodecanethiol, derivative Dodecanoic acid is only present in roots. It’s of great interest to note that the screening revealed the steroidal saponins abundance, among which Yamogenin acetate and Diosgenin, exclusively detected in Takerbucht. They may play an essential role, in the date palm resistance to the bayoud disease.
Abstract: Utilizing echoic intension and distribution from different organs and local details of human body, ultrasonic image can catch important medical pathological changes, which unfortunately may be affected by ultrasonic speckle noise. A feature preserving ultrasonic image denoising and edge enhancement scheme is put forth, which includes two terms: anisotropic diffusion and edge enhancement, controlled by the optimum smoothing time. In this scheme, the anisotropic diffusion is governed by the local coordinate transformation and the first and the second order normal derivatives of the image, while the edge enhancement is done by the hyperbolic tangent function. Experiments on real ultrasonic images indicate effective preservation of edges, local details and ultrasonic echoic bright strips on denoising by our scheme.
Abstract: The multiindex Mittag-Leffler (M-L) function and the multiindex Dzrbashjan-Gelfond-Leontiev (D-G-L) differentiation and integration play a very pivotal role in the theory and applications of generalized fractional calculus. The object of this paper is to investigate the relations that exist between the Riemann-Liouville fractional calculus and multiindex Dzrbashjan-Gelfond-Leontiev differentiation and integration with multiindex Mittag-Leffler function.
Abstract: The study of cytokine expression in mice under the
influence of inactivated poliovirus and Imovaks polio vaccine in
combination with derivatives of chitosan shows various kinds of
processes. There is a significant increase in IL-12 in the serum of
immunized animals, which should stimulate the production of IFN-γ
NK-cells and T-cells and polarize the immune response to Th1 type.
Thus, the derivatives of chitosan can promote cell component of the
immune response, providing a full antiviral immunity.
Abstract: Camptothecin (CPT) is a cytotoxic quinoline alkaloid,
which inhibits the DNA enzyme topoisomerase I (topo I). It was
discovered in 1966 by M. E. Wall and M. C. Wani in systematic
screening of natural products for anticancer drugs. It was isolated
from the bark and stem of Camptotheca acuminata (Camptotheca,
Happy tree), a tree native in China. CPT showed remarkable
anticancer activity in preliminary clinical trials but also low
solubility and (high) adverse drug reaction. Because of these
disadvantages synthetic and medicinal chemists have developed
numerous syntheses of Camptothecine [1][2][3] and various
derivatives to increase the benefits of the chemical, with good results.
In our method CPT analogues has be six steps starting from available
material DL Malic acid.
Abstract: In the present paper, we consider the generalized form of Baskakov Durrmeyer operators to study the rate of convergence, in simultaneous approximation for functions having derivatives of bounded variation.
Abstract: The motion planning procedure described in this paper has been developed in order to eliminate or reduce the residual vibrations of electromechanical positioning systems, without augmenting the motion time (usually imposed by production requirements), nor introducing overtime for vibration damping. The proposed technique is based on a suitable choice of the motion law assigned to the servomotor that drives the mechanism. The reference profile is defined by a Bezier curve, whose shape can be easily changed by modifying some numerical parameters. By means of an optimization technique these parameters can be modified without altering the continuity conditions imposed on the displacement and on its time derivatives at the initial and final time instants.
Abstract: Discretization of spatial derivatives is an important
issue in meshfree methods especially when the derivative terms
contain non-linear coefficients. In this paper, various methods used
for discretization of second-order spatial derivatives are investigated
in the context of Smoothed Particle Hydrodynamics. Three popular
forms (i.e. "double summation", "second-order kernel derivation",
and "difference scheme") are studied using one-dimensional unsteady
heat conduction equation. To assess these schemes, transient response
to a step function initial condition is considered. Due to parabolic
nature of the heat equation, one can expect smooth and monotone
solutions. It is shown, however in this paper, that regardless of
the type of kernel function used and the size of smoothing radius,
the double summation discretization form leads to non-physical
oscillations which persist in the solution. Also, results show that when
a second-order kernel derivative is used, a high-order kernel function
shall be employed in such a way that the distance of inflection
point from origin in the kernel function be less than the nearest
particle distance. Otherwise, solutions may exhibit oscillations near
discontinuities unlike the "difference scheme" which unconditionally
produces monotone results.
Abstract: The motion planning technique described in this paper has been developed to eliminate or reduce the residual vibrations of belt-driven rotary platforms, while maintaining unchanged the motion time and the total angular displacement of the platform. The proposed approach is based on a suitable choice of the motion command given to the servomotor that drives the mechanical device; this command is defined by some numerical coefficients which determine the shape of the displacement, velocity and acceleration profiles. Using a numerical optimization technique, these coefficients can be changed without altering the continuity conditions imposed on the displacement and its time derivatives at the initial and final time instants. The proposed technique can be easily and quickly implemented on an actual device, since it requires only a simple modification of the motion command profile mapped in the memory of the electronic motion controller.
Abstract: The back-propagation algorithm calculates the weight
changes of an artificial neural network, and a two-term algorithm
with a dynamically optimal learning rate and a momentum factor
is commonly used. Recently the addition of an extra term, called a
proportional factor (PF), to the two-term BP algorithm was proposed.
The third term increases the speed of the BP algorithm. However,
the PF term also reduces the convergence of the BP algorithm, and
optimization approaches for evaluating the learning parameters are
required to facilitate the application of the three terms BP algorithm.
This paper considers the optimization of the new back-propagation
algorithm by using derivative information. A family of approaches
exploiting the derivatives with respect to the learning rate, momentum
factor and proportional factor is presented. These autonomously
compute the derivatives in the weight space, by using information
gathered from the forward and backward procedures. The three-term
BP algorithm and the optimization approaches are evaluated using
the benchmark XOR problem.
Abstract: Chikungunya virus (CHICKV) is an arboviruses belonging to family Tagoviridae and is transmitted to human through by mosquito (Aedes aegypti and Aedes albopictus) bite. A large outbreak of chikungunya has been reported in India between 2006 and 2007, along with several other countries from South-East Asia and for the first time in Europe. It was for the first time that the CHICKV outbreak has been reported with mortality from Reunion Island and increased mortality from Asian countries. CHICKV affects all age groups, and currently there are no specific drugs or vaccine to cure the disease. The need of antiviral agents for the treatment of CHICKV infection and the success of virtual screening against many therapeutically valuable targets led us to carry out the structure based drug design against Chikungunya nSP2 protease (PDB: 3TRK). Highthroughput virtual screening of publicly available databases, ZINC12 and BindingDB, has been carried out using the Openeye tools and Schrodinger LLC software packages. Openeye Filter program has been used to filter the database and the filtered outputs were docked using HTVS protocol implemented in GLIDE package of Schrodinger LLC. The top HITS were further used for enriching the similar molecules from the database through vROCS; a shape based screening protocol implemented in Openeye. The approach adopted has provided different scaffolds as HITS against CHICKV protease. Three scaffolds: Indole, Pyrazole and Sulphone derivatives were selected based on the docking score and synthetic feasibility. Derivatives of Pyrazole were synthesized and submitted for antiviral screening against CHICKV.
Abstract: This paper presents a Neural Network (NN) identification of icing parameters in an A340 aircraft and a reconfiguration technique to keep the A/C performance close to the performance prior to icing. Five aircraft parameters are assumed to be considerably affected by icing. The off-line training for identifying the clear and iced dynamics is based on the Levenberg-Marquard Backpropagation algorithm. The icing parameters are located in the system matrix. The physical locations of the icing are assumed at the right and left wings. The reconfiguration is based on the technique known as the control mixer approach or pseudo inverse technique. This technique generates the new control input vector such that the A/C dynamics is not much affected by icing. In the simulations, the longitudinal and lateral dynamics of an Airbus A340 aircraft model are considered, and the stability derivatives affected by icing are identified. The simulation results show the successful NN identification of the icing parameters and the reconfigured flight dynamics having the similar performance before the icing. In other words, the destabilizing icing affect is compensated.
Abstract: Tailor-welded Blanks (TWBs) are tailor made for
different complex component designs by welding multiple metal
sheets with different thicknesses, shapes, coatings or strengths prior
to forming. In this study the Hemispherical Die Stretching (HDS) test
(out-of-plane stretching) of TWBs were simulated via
ABAQUS/Explicit to obtain the Forming Limit Diagrams (FLDs) of
Stainless steel (AISI 304) laser welded blanks with different
thicknesses. Two criteria were used to detect the start of necking to
determine the FLD for TWBs and parent sheet metals. These two
criteria are the second derivatives of the major and thickness strains
that are given from the strain history of simulation. In the other word,
in these criteria necking starts when the second derivative of
thickness or major strain reaches its maximum. With having the time
of onset necking, one can measure the major and minor strains at the
critical area and determine the forming limit curve.
Abstract: In this paper, a generalized derivatives operator n
λ,βf
introduced by the authors will be discussed. Some subordination and
superordination results involving this operator for certain normalized
analytic functions in the open unit disk will be investigated. Our
results extend corresponding previously known results.
Abstract: For the last years, the variants of the Newton-s method with cubic convergence have become popular iterative methods to find approximate solutions to the roots of non-linear equations. These methods both enjoy cubic convergence at simple roots and do not require the evaluation of second order derivatives. In this paper, we present a new Newton-s method based on contra harmonic mean with cubically convergent. Numerical examples show that the new method can compete with the classical Newton's method.
Abstract: Image interpolation is a common problem in imaging applications. However, most interpolation algorithms in existence suffer visually to some extent the effects of blurred edges and jagged artifacts in the image. This paper presents an adaptive feature preserving bidirectional flow process, where an inverse diffusion is performed to enhance edges along the normal directions to the isophote lines (edges), while a normal diffusion is done to remove artifacts (''jaggies'') along the tangent directions. In order to preserve image features such as edges, angles and textures, the nonlinear diffusion coefficients are locally adjusted according to the first and second order directional derivatives of the image. Experimental results on synthetic images and nature images demonstrate that our interpolation algorithm substantially improves the subjective quality of the interpolated images over conventional interpolations.
Abstract: Fecal sterol has been proposed as a chemical indicator
of human fecal pollution even when fecal coliform populations have
diminished due to water chlorination or toxic effects of industrial
effluents. This paper describes an improved derivatization procedure
for simultaneous determination of four fecal sterols including
coprostanol, epicholestanol, cholesterol and cholestanol using gas
chromatography-mass spectrometry (GC-MS), via optimization study
on silylation procedures using N-O-bis
(trimethylsilyl)-trifluoroacetamide (BSTFA), and
N-(tert-butyldimethylsilyl)-N-methyltrifluoroacetamide
(MTBSTFA), which lead to the formation of trimethylsilyl (TMS) and
tert-butyldimethylsilyl (TBS) derivatives, respectively. Two
derivatization processes of injection-port derivatization and water bath
derivatization (60 oC, 1h) were inspected and compared. Furthermore,
the methylation procedure at 25 oC for 2h with
trimethylsilydiazomethane (TMSD) for fecal sterols analysis was also
studied. It was found that most of TMS derivatives demonstrated the
highest sensitivities, followed by methylated derivatives. For BSTFA
or MTBSTFA derivatization processes, the simple injection-port
derivatization process could achieve the same efficiency as that in the
tedious water bath derivatization procedure.