Search results for: second and third order derivatives

Authors: Elmongi Elbellili, Ben Lauwens, Daan Huybrechs

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The increasing complexity of modern engineering systems presents a challenge to the digital simulation of these systems which usually can be represented by differential equations. The Linearly Implicit Quantized State System (LIQSS) offers an alternative approach to traditional numerical integration techniques for solving Ordinary Differential Equations (ODEs). This method proved effective for handling discontinuous and large stiff systems. However, the inherent discrete nature of LIQSS may introduce oscillations that result in unnecessary computational steps. The current oscillation detection mechanism relies on a condition that checks the significance of the derivatives, but it could be further improved. This paper describes a different cycle detection mechanism and presents the outcomes using LIQSS order one in simulating the Advection Diffusion problem. The efficiency of this new cycle detection mechanism is verified by comparing the performance of the current solver against the new version as well as a reference solution using a Runge-Kutta method of order14.

Keywords: numerical integration, quantized state systems, ordinary differential equations, stiffness, cycle detection, simulation

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Authors: Hyun Lim, Dong Sook Min, Han Eul Yun, Kil Tae Kim, Ya Nan Sun, Young Ho Kim, Hyun Pyo Kim

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Matrix metalloproteinase (MMP)-13 has an important role for degrading cartilage materials under inflammatory conditions such as arthritis. Since the 70% ethanol extract of Acanthopanax koreanum inhibited MMP-13 expression in IL-1β-treated human chondrocyte cell line, SW1353, two major constituents including acanthoic acid and impressic acid were initially isolated from the same plant materials and their MMP-13 down-regulating capacity was examined. In IL-1β-treated SW1353 cells, acanthoic acid and impressic acid significantly and concentration-dependently inhibited MMP-13 expression at 10 – 100 μM and 0.5 – 10 μM, respectively. The potent one, impressic acid, was found to inhibit MMP-13 expression by blocking the phosphorylation of signal transducer and activator of transcription-1/-2 (STAT-1/-2) and activation of c-Jun and c-Fos among cellular signaling pathway involved, but did not affect the activation of mitogen-activated protein kinases (MAPKs) and nuclear transcription factor-κB (NF-κB). Further, impressic acid was also found to inhibit the expression of MMP-13 mRNA (47.7% inhibition at 10 μM), the glycosaminoglycan release (42.2% reduction at 10 μM) and proteoglycan loss in IL-1-treated rabbit cartilage explants culture. For a further study, 21 impressic acid derivatives were isolated from the same plant materials and their suppressive activities against MMP-13 expression were examined. Among the derivatives, 3α-hydroxy-lup-20(29)-en-23-oxo,28-oic acid, (20R)-3α-hydroxy-29-dimethoxylupan-23,28-dioic acid, acankoreoside F and acantrifoside A clearly down-regulated MMP-13 expression, but impressic acid being most potent. All these results suggest that impressic acid, 3α-hydroxy-lup-20(29)-en-23-oxo,28-oic acid, (20R)-3α-hydroxy-29-dimethoxylupan-23,28-dioic acid, acankoreoside F, acantrifoside A and A. koreanum may have a potential for therapeutic agents to prevent cartilage degradation possibly by inhibiting matrix protein degradation.

Keywords: acanthoic acid, Acanthopanax koreanum, cartilage, impressic acid, matrix metalloproteinase

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Authors: Ramandeep Behl, Prashanth Maroju, S. S. Motsa

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In this paper, we study the semilocal convergence of a fifth order iterative method using recurrence relation under the assumption that first order Fréchet derivative satisfies the Hölder condition. Also, we calculate the R-order of convergence and provide some a priori error bounds. Based on this, we give existence and uniqueness region of the solution for a nonlinear Hammerstein integral equation of the second kind.

Keywords: Holder continuity condition, Frechet derivative, fifth order convergence, recurrence relations

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Authors: Zineddine Bouyahiaoui, Rabah Haoui

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The aim of this work is to analyze a flow around the axisymmetric blunt body taken into account the chemical and vibrational nonequilibrium flow. This work concerns the entry of spacecraft in the atmosphere of the planet Mars. Since the equations involved are non-linear partial derivatives, the volume method is the only way to solve this problem. The choice of the mesh and the CFL is a condition for the convergence to have the stationary solution.

Keywords: blunt body, finite volume, hypersonic flow, viscous flow

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Authors: T. Toathom, M. Munlin, P. Sugunnasil

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The traveling salesman problem (TSP) is one of the best-known problems in optimization problem. There are many research regarding the TSP. One of the most usage tool for this problem is the genetic algorithm (GA). The chromosome of the GA for TSP is normally encoded by the order of the visited city. However, the traditional chromosome encoding scheme has some limitations which are twofold: the large solution space and the inability to encapsulate some information. The number of solution for a certain problem is exponentially grow by the number of city. Moreover, the traditional chromosome encoding scheme fails to recognize the misplaced correct relation. It implies that the tradition method focuses only on exact solution. In this work, we relax some of the concept in the GA for TSP which is the exactness of the solution. The proposed work exploits the relation between cities in order to reduce the solution space in the chromosome encoding. In this paper, a second order GA is proposed to solve the TSP. The term second order refers to how the solution is encoded into chromosome. The chromosome is divided into 2 types: the high order chromosome and the low order chromosome. The high order chromosome is the chromosome that focus on the relation between cities such as the city A should be visited before city B. On the other hand, the low order chromosome is a type of chromosome that is derived from a high order chromosome. In other word, low order chromosome is encoded by the traditional chromosome encoding scheme. The genetic operation, mutation and crossover, will be performed on the high order chromosome. Then, the high order chromosome will be mapped to a group of low order chromosomes whose characteristics are satisfied with the high order chromosome. From the mapped set of chromosomes, the champion chromosome will be selected based on the fitness value which will be later used as a representative for the high order chromosome. The experiment is performed on the city data from TSPLIB.

Keywords: genetic algorithm, traveling salesman problem, initial population, chromosomes encoding

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Authors: Iram Batool, Aamer Saeed, Irfan Zia Qureshi, Ayesha Razzaq, Saima Kalsoom

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Heterocyclic compounds analogues and their derivatives have attracted strong interest in medicinal chemistry due to their biological and pharmacological properties. A series of new thiazolopyrimidine carboxylates were conveniently synthesized by one-pot three-component reaction of ethyl acetoacetate, 2-aminothiazole and benzaldehyde substituted with electron-donating and electron-withdrawing groups in order to find some more potent antidiabetic and antibacterial drugs. The structures of synthesized compounds were characterized by elemental analysis, IR, 1H NMR, 13C NMR spectroscopy. An in vitro antidiabetic effect was evaluated in adult male BALB/c mice and antibacterial activities were tested against Micrococcus luteus, Salmonella typhimurium, Bacillus subtilis, Bordetella bronchiseptica and Escherichia coli. Some of the tested compounds proved to possess good to excellent activities more than the reference drugs. An in silico molecular docking was also performed on synthesized compounds. The current study is expected to provide useful insights into the design of antidiabetic and antibacterial drugs and understanding the mechanism by which such drugs interact with RNA and diabetes target and exert their biochemical action.

Keywords: antidiabetic, antibacterial, MOE docking, thiazolopyrimidine

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Authors: José Alberto García Fernández, Zhimin Du, Xinqiao Jin

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Nowadays, data center industry faces strong challenges for increasing the speed and data processing capacities while at the same time is trying to keep their devices a suitable working temperature without penalizing that capacity. Consequently, the cooling systems of this kind of facilities use a large amount of energy to dissipate the heat generated inside the servers, and developing new cooling techniques or perfecting those already existing would be a great advance in this type of industry. The installation of a temperature sensor matrix distributed in the structure of each server would provide the necessary information for collecting the required data for obtaining a temperature profile instantly inside them. However, the number of temperature probes required to obtain the temperature profiles with sufficient accuracy is very high and expensive. Therefore, other less intrusive techniques are employed where each point that characterizes the server temperature profile is obtained by solving differential equations through simulation methods, simplifying data collection techniques but increasing the time to obtain results. In order to reduce these calculation times, complicated and slow computational fluid dynamics simulations are replaced by simpler and faster finite element method simulations which solve the Burgers‘ equations by backward, forward and central discretization techniques after simplifying the energy and enthalpy conservation differential equations. The discretization methods employed for solving the first and second order derivatives of the obtained Burgers‘ equation after these simplifications are the key for obtaining results with greater or lesser accuracy regardless of the characteristic truncation error.

Keywords: Burgers' equations, CFD simulation, data center, discretization methods, FEM simulation, temperature profile

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Authors: Minas Balyan

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In the third-order nonlinear Takagi’s equations for monochromatic waves and in the third-order nonlinear time-dependent dynamical diffraction equations for X-ray pulses for forbidden reflections the Fourier-coefficients of the linear and the third order nonlinear susceptibilities are zero. The dynamical diffraction in the nonlinear case is related to the presence in the nonlinear equations the terms proportional to the zero order and the second order nonzero Fourier coefficients of the third order nonlinear susceptibility. Thus in the third order nonlinear Bragg diffraction case a nonlinear analogue of the well known Renninger effect takes place. In this work, the ‘third order nonlinear Renninger effect’ is considered theoretically and numerically. If the reflection exactly is forbidden the diffracted wave’s amplitude is zero both in Laue and Bragg cases since the boundary conditions and dynamical diffraction equations are compatible with zero solution. But in real crystals due to some percent of dislocations and other localized defects, the atoms are displaced with respect to their equilibrium positions. Thus in real crystals susceptibilities of forbidden reflection are by some order small than for usual not forbidden reflections but are not exactly equal to zero. The numerical calculations for susceptibilities two order less than for not forbidden reflection show that in Bragg geometry case the nonlinear reflection curve’s behavior is the same as for not forbidden reflection, but for forbidden reflection the rocking curves’ width, center and boundaries are two order sensitive on the input intensity value. This gives an opportunity to investigate third order nonlinear X-ray dynamical diffraction for not intense beams – 0.001 in the units of critical intensity.

Keywords: third order nonlinearity, Bragg diffraction, nonlinear Renninger effect, rocking curves

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Authors: S. K. Balashanmugam, Padmavati Manchikanti, S. R. Subramanian

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The question of legal liability over injury arising out of the import and the introduction of GM food emerges as a crucial issue confronting to promote GM food and its derivatives. There is a greater possibility of commercialized GM food from the exporting country to enter importing country where status of approval shall not be same. This necessitates the importance of fixing a liability mechanism to discuss the damage, if any, occurs at the level of transboundary movement or at the market. There was a widespread consensus to develop the Cartagena Protocol on Biosafety and to give for a dedicated regime on liability and redress in the form of Nagoya Kuala Lumpur Supplementary Protocol on the Liability and Redress (‘N-KL Protocol’) at the international context. The national legal frameworks based on this protocol are not adequately established in the prevailing food legislations of the developing countries. The developing economy like India is willing to import GM food and its derivatives after the successful commercialization of Bt Cotton in 2002. As a party to the N-KL Protocol, it is indispensable for India to formulate a legal framework and to discuss safety, liability, and regulatory issues surrounding GM foods in conformity to the provisions of the Protocol. The liability mechanism is also important in the case where the risk assessment and risk management is still in implementing stage. Moreover, the country is facing GM infiltration issues with its neighbors Bangladesh. As a precautionary approach, there is a need to formulate rules and procedure of legal liability to discuss any kind of damage occurs at transboundary trade. In this context, the proposed work will attempt to analyze the liability regime in the existing Food Safety and Standards Act, 2006 from the applicability and domestic compliance and to suggest legal and policy options for regulatory authorities.

Keywords: commercialization, food safety, FSSAI, genetically modified foods, India, liability

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Authors: Strahinja Kovačević, Sanja Podunavac-Kuzmanović, Lidija Jevrić, Cristina Prandi, Piermichele Kobauri

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The present study is based on molecular modeling of a series of twelve 5-(4-substituent-phenoxy)-3-methylfuran-2(5H)-one derivatives which have potential of strigolactones mimics toward Striga hermonthica. The first step of the analysis included the calculation of molecular descriptors which numerically describe the structures of the analyzed compounds. The descriptors ALOGP (lipophilicity), AClogS (water solubility) and BBB (blood-brain barrier penetration), served as the input variables in multiple linear regression (MLR) modeling of germination activity toward S. hermonthica. Two MLR models were obtained. The first MLR model contains ALOGP and AClogS descriptors, while the second one is based on these two descriptors plus BBB descriptor. Despite the braking Topliss-Costello rule in the second MLR model, it has much better statistical and cross-validation characteristics than the first one. The ALOGP and AClogS descriptors are often very suitable predictors of the biological activity of many compounds. They are very important descriptors of the biological behavior and availability of a compound in any biological system (i.e. the ability to pass through the cell membranes). BBB descriptor defines the ability of a molecule to pass through the blood-brain barrier. Besides the lipophilicity of a compound, this descriptor carries the information of the molecular bulkiness (its value strongly depends on molecular bulkiness). According to the obtained results of MLR modeling, these three descriptors are considered as very good predictors of germination activity of the analyzed compounds toward S. hermonthica seeds. This article is based upon work from COST Action (FA1206), supported by COST (European Cooperation in Science and Technology).

Keywords: chemometrics, germination activity, molecular modeling, QSAR analysis, strigolactones

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Authors: T. S. Soliman, A. G. Galyas, E. V. Rusinova, S. A. Vshivkov

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The liquid crystals combining properties of a liquid and an anisotropic crystal substance play an important role in a science and engineering. Molecules of cellulose and its derivatives have rigid helical conformation, stabilized by intramolecular hydrogen bonds. Therefore the macromolecules of these polymers are capable to be ordered at dissolution and form liquid crystals of cholesteric type. Phase diagrams of solutions of some cellulose derivatives are known. However, little is known about the effect of a magnetic field on the viscosity of polymer solutions. The systems hydroxypropyl cellulose (HPC) – ethanol, HPC – ethylene glycol, HPC–DМАA, HPC–DMF, ethyl cellulose (EC)–ethanol, EC–DMF, were studied in the presence and absence of magnetic field. The solution viscosity was determined on a Rheotest RN 4.1 rheometer. The effect of a magnetic field on the solution properties was studied with the use of two magnets, which induces a magnetic-field-lines directed perpendicularly and parallel to the rotational axis of a rotor. Application of the magnetic field is shown to be accompanied by an increase in the additional assembly of macromolecules, as is evident from a gain in the radii of light scattering particles. In the presence of a magnetic field, the long chains of macromolecules are oriented in parallel with field lines. Such an orientation is associated with the molecular diamagnetic anisotropy of macromolecules. As a result, supramolecular particles are formed, especially in the vicinity of the region of liquid crystalline phase transition. The magnetic field leads to the increase in viscosity of solutions. The results were used to plot the concentration dependence of η/η0, where η and η0 are the viscosities of solutions in the presence and absence of a magnetic field, respectively. In this case, the values of viscosity corresponding to low shear rates were chosen because the concentration dependence of viscosity at low shear rates is typical for anisotropic systems. In the investigated composition range, the values of η/η0 are described by a curve with a maximum.

Keywords: rheology, liquid crystals, magnetic field, cellulose ethers

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Authors: Nurcan Cetinkaya

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The aim of the study was to estimate the microbial-N flow to small intestine based on daily urinary purine derivatives(PD) mainly xanthine, hypoxanthine, uric acid and allantoin excretion in Angora goats fed by grass hay and concentrate (Period I); barley straw and concentrate (Period II). Daily urine samples were collected during last 3 days of each period from 10 individually penned Angora bucks( LW 30-35 Kg, 2-3 years old) receiving ad libitum grass hay or barley straw and 300 g/d concentrate. Fresh water was always available. 4N H2SO4 was added to collected daily urine .samples to keep pH under 3 to avoid of uric acid precipitation. Diluted urine samples were stored at -20°C until analysis. Urine samples were analyzed for xanthine, hypoxanthine, uric acid, allantoin and creatinine by High-Performance Liquid Chromatographic Method (HPLC). Urine was diluted 1:15 in ratio with water and duplicate samples were prepared for HPLC analysis. Calculated mean levels (n=60) for urinary xanthine, hypoxanthine, uric acid, allantoin, total PD and creatinine excretion were 0.39±0.02 , 0.26±0.03, 0.59±0.06, 5.91±0.50, 7.15±0.57 and 3.75±0.40 mmol/L for Period I respectively; 0.35±0.03, 0.21±0.02, 0.55±0.05, 5.60±0.47, 6.71±0.46 and 3.73±0.41 mmol/L for Period II respectively.Mean values of Period I and II were significantly different (P< 0.05) except creatinine excretion. Estimated mean microbial-N supply to the small intestine for Period I and II in Angora goats were 5.72±0.46 and 5.41±0.61 g N/d respectively. The effects of grass hay and barley straw feeding on microbial-N supply to small intestine were found significantly different (P< 0.05). In conclusion, grass hay showed a better effect on the ruminal microbial protein synthesis compared to barley straw, therefore; grass hay is suggested as roughage source in Angora goat feeding.

Keywords: angora goat, HPLC method, microbial-N supply to small intestine, urinary purine derivatives

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Authors: Yu Menshikov

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In this paper the influence of errors of function derivatives in initial time which have been obtained by experiment (uncontrollable inaccuracy) to the results of inverse problem solution was investigated. It was shown that these errors distort the inverse problem solution as a rule near the beginning of interval where the solution are analyzed. Several methods for remove the influence of uncontrollable inaccuracy have been suggested.

Keywords: inverse problems, filtration, uncontrollable inaccuracy

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Authors: Hossein Anaraki-Ardakani, Tayebe Heidari-Rakati

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An environmentally benign protocol for the one-pot, three-component synthesis of Triazolo[1,2-a]indazole-1,3,8-trione derivatives by condensation of dimedone, urazole and aromatic aldehydes catalyzed by HClO4/SiO2 NPS as an ecofriendly catalyst with high catalytic activity and reusability at 100 ºC under solvent-free conditions is reported. The reaction proceeds to completion within 20-30 min in 77-86 % yield.

Keywords: one-pot reaction, dimedone, triazoloindazole, urazole

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Authors: G. Akgun, I. Algul, H. Kurtaran

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In this paper geometrically nonlinear static behavior of laminated composite hollow super-elliptic beams is investigated using generalized differential quadrature method. Super-elliptic beam can have both oval and elliptic cross-sections by adjusting parameters in super-ellipse formulation (also known as Lamé curves). Equilibrium equations of super-elliptic beam are obtained using the virtual work principle. Geometric nonlinearity is taken into account using von-Kármán nonlinear strain-displacement relations. Spatial derivatives in strains are expressed with the generalized differential quadrature method. Transverse shear effect is considered through the first-order shear deformation theory. Static equilibrium equations are solved using Newton-Raphson method. Several composite super-elliptic beam problems are solved with the proposed method. Effects of layer orientations of composite material, boundary conditions, ovality and ellipticity on bending behavior are investigated.

Keywords: generalized differential quadrature, geometric nonlinearity, laminated composite, super-elliptic cross-section

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Authors: Darwin Castillo Huamaní, Francisco A. M. Gomes

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The aim of the multi-material topology optimization (MTO) is to obtain the optimal topology of structures composed by many materials, according to a given set of constraints and cost criteria. In this work, we seek the optimal distribution of materials in a domain, such that the flexibility of the structure is minimized, under certain boundary conditions and the intervention of external forces. In the case we have only one material, each point of the discretized domain is represented by two values from a function, where the value of the function is 1 if the element belongs to the structure or 0 if the element is empty. A common way to avoid the high computational cost of solving integer variable optimization problems is to adopt the Solid Isotropic Material with Penalization (SIMP) method. This method relies on the continuous interpolation function, power function, where the base variable represents a pseudo density at each point of domain. For proper exponent values, the SIMP method reduces intermediate densities, since values other than 0 or 1 usually does not have a physical meaning for the problem. Several extension of the SIMP method were proposed for the multi-material case. The one that we explore here is the ordered SIMP method, that has the advantage of not being based on the addition of variables to represent material selection, so the computational cost is independent of the number of materials considered. Although the number of variables is not increased by this algorithm, the optimization subproblems that are generated at each iteration cannot be solved by methods that rely on second derivatives, due to the cost of calculating the second derivatives. To overcome this, we apply a globally convergent version of the sequential linear programming method, which solves a linear approximation sequence of optimization problems.

Keywords: globally convergence, multi-material design ordered simp, sequential linear programming, topology optimization

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Authors: Habtamu Garoma Debela, Gemechis File Duressa

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In this work, our primary interest is to provide ε-uniformly convergent numerical techniques for solving singularly perturbed semilinear boundary value problems with non-local boundary condition. These singular perturbation problems are described by differential equations in which the highest-order derivative is multiplied by an arbitrarily small parameter ε (say) known as singular perturbation parameter. This leads to the existence of boundary layers, which are basically narrow regions in the neighborhood of the boundary of the domain, where the gradient of the solution becomes steep as the perturbation parameter tends to zero. Due to the appearance of the layer phenomena, it is a challenging task to provide ε-uniform numerical methods. The term 'ε-uniform' refers to identify those numerical methods in which the approximate solution converges to the corresponding exact solution (measured to the supremum norm) independently with respect to the perturbation parameter ε. Thus, the purpose of this work is to develop, analyze, and improve the ε-uniform numerical methods for solving singularly perturbed problems. These methods are based on nonstandard fitted finite difference method. The basic idea behind the fitted operator, finite difference method, is to replace the denominator functions of the classical derivatives with positive functions derived in such a way that they capture some notable properties of the governing differential equation. A uniformly convergent numerical method is constructed via nonstandard fitted operator numerical method and numerical integration methods to solve the problem. The non-local boundary condition is treated using numerical integration techniques. Additionally, Richardson extrapolation technique, which improves the first-order accuracy of the standard scheme to second-order convergence, is applied for singularly perturbed convection-diffusion problems using the proposed numerical method. Maximum absolute errors and rates of convergence for different values of perturbation parameter and mesh sizes are tabulated for the numerical example considered. The method is shown to be ε-uniformly convergent. Finally, extensive numerical experiments are conducted which support all of our theoretical findings. A concise conclusion is provided at the end of this work.

Keywords: nonlocal boundary condition, nonstandard fitted operator, semilinear problem, singular perturbation, uniformly convergent

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Authors: Zahra Dehghani, Hoda Dehghani, Elham Zarenezhad

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1,2,3-Triazole derivatives are important compounds in medicinal chemistry owing to their wide applications in drug discovery. They can readily associate with biologically targets through the hydrogen bonding and dipole interactions. The 1,2,3-triazole core is a key structural motif in many bioactive compounds, exhibiting a broad spectrum of biological activities, such as antiviral, anticancer, anti-HIV, antibiotic, antibacterial, and antimicrobial. Additionally, they have found significant industrial applications as dyes, agrochemicals, corrosion inhibitors, photo stabilizers, and photographic materials. we disclose the synthesis and characterization of 1-azido-3-(aryl-2-yloxy)propan-2-ol drivatives. The chemistry works well with various ß-azido alcohols involving aryloxy, alkoxy and alkyl residues, and also tolerates a wide spectrum of electron-donating and electron-withdrawing functional groups in both alkyne and azide molecules. Most of ß-azidoalcohols used in these experiments were pre-synthesized by the regioselective ring opening reaction of corresponded epoxides with sodium azide, whereas the majority of terminal alkynes were prepared via SN2-type reaction of propargyl bromide and corresponded nucleophiles. To evaluate the bioactivity of title compounds, the in vitro antifungal activity of all compound was investigated against several pathogenic fungi including Candida albicans, Candida krusei, Aspergillus niger, and Trichophyton rubrum , clotrimazole and fluconazole was used as standard antifungal drugs, also To understand the antibacterial activity of synthesized compounds, they were in vitro screened against E. coli and S. aureus as Gram-negative and Gram-positive bacteria, respectively. The in vitro tests have shown the promising antifungal but marginal antibacterial activity against tested fungi and bacteria.

Keywords: biological activities, antibacterial, antifungal, 1, 2, 3-Triazole

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Authors: Samanta Kietytė

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The object of this study is the verbal derivatives stemming from the Lithuanian prefix per-. The prefix under examination can be classified as prepositional, having descended from the preposition per, thereby sharing the same prototypical meaning – denoting movement OVER. These frequently co-occur within sentences (1). The aim of this paper is to conduct a semantic analysis of the prefix per- and to propose a possible radial network of its meanings. In essence, the aim is to identify the interrelationships existing between its meanings. 1) Jis peršoko per tvorą/ 3SG.NOM.M jump.PST.3 over fence.ACC.SG. /ʻHe jumped over the fenceʼ. The foundation of this work lies in the methodological and theoretical framework of cognitive linguistics. The prototypical meaning of prefixes consistently embodies spatial dimensions that can be described through image schemas. This entails the identification of the trajectory, the landmark, and the relation between them in the situation described by the prefixed verb. The meanings of linguistic units are not perceived as arbitrary, but rather, they are interconnected through semantic motivation. According to this perspective, a singular meaning within linguistic units is considered as prototypical, while additional meanings are descended (not necessarily directly) from it. For example, one of the per- meanings TRANSFER (2) is derived from the prototypical meaning OVER. 2) Prašau persiųsti vadovo laišką man./ Ask.PRS.1 forward.INF manager.GEN.SG email.ACC.SG 1.SG.DAT/ ʻPlease forward the manager‘s email to meʼ. Certain semantic relations are explained by the conceptual metaphor and metonymy theory. For instances, when prefixed verb has a meaning WIN (3) it is related to the prototypical meaning. In this case, the prefixed verb describes situations of winning in various ways. In the prototypical meaning, the trajector moves higher than the landmark, and winning is metaphorically perceived as being higher. 3) Sūnus peraugo tėvą./ Son.NOM.SG outgrow.PST.3 father.ACC.SG/ ʻThe son has outgrown the fatherʼ. The data utilized for this study was collected from the 2014 grammatically annotated text "Lithuanian Web (LithuanianWaC v2)", consisting of 63,645,700 words. Given that the corpus is grammatically lemmatized, the list of the 793 items was obtained using the wordlist function and specifying that verbs starting with per were searched. The list included not only prefixed verbs but also other verbs whose roots have the same letter sequences as prefixes. Also, words with misspellings, without diacritical marks, and words listed for lemmatization errors were rejected, and a total of 475 derivatives were left for further analysis. The semantic analysis revealed that there are 12 distinct meanings of the prefix per-. The spatial meanings were extracted by determining what a trajector is, what a landmark is, and what the relation between them is. The connection between non-spatial meanings and spatial ones occurs through semantic motivation established by identifying elements that correspond to the trajector and landmark. The analysis reveals that there are no strict boundaries among these meanings, instead showing a continuum that encompasses a central core and a peripheral association with their internal structure, i.e., some derivatives are more prototypical of a particular meaning than others.

Keywords: word-formation, cognitive semantics, metaphor, radial networks, prototype theory, prefix

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Authors: S. Jayasinghe, W. G. D. Wickramasingha, V. Karunaratne, D. N. Karunaratne, A. Ekanayake

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Multi-drug resistant microbial pathogens are a serious global health problem, and hence, there is an urgent necessity for discovering new drug therapeutics. However, finding alternatives is a one of the biggest challenges faced by the global drug industry due to the spiraling high cost and serious side effects associated with modern medicine. On the other hand, plants and their secondary metabolites can be considered as good sources of scaffolds to provide structurally diverse bioactive compounds as potential therapeutic agents. 6β-hydroxy betunolic acid is a triterpenoid isolated from bark of Schumacheria castaneifolia which is an endemic plant to Sri Lanka which has shown antibacterial activity against both Staphylococcus aureus (ATCC 29213) and methicillin-resistant S. aureus with Minimum Inhibition Concentration (MIC) of 16 µg/ml. The objective of this study was to determine the anti-bacterial activity for the derivatives of 6β- hydroxy betunolic acid against standard strains of Staphylococcus aureus (ATCC 29213 and ATCC 25923), Enterococcus faecalis (ATCC 29212), Escherichia coli (ATCC 35218 and ATCC 25922), Pseudomonas aeruginosa (ATCC 27853), carbepenemas produce Kebsiella pneumonia (ATCC BAA 1705) and carbepenemas non produce Kebsiella pneumonia (ATCC BAA 1706) and four stains of clinically isolated methicillin resistance S. aureus and Acinetobacter. Structural analogues of 6β-hydroxy betunolic acid were synthesized by modifying the carbonyl group at C-3 to obtain olefin and oxime, the hydroxyl group at C-6 position to a ketone, the carboxylic acid at C-17 to obtain amide and halo ester and the olefin group at C-20 position to obtain epoxide. Chemical structures of the synthesized analogues were confirmed with spectroscopic data and antibacterial activity was determined through broth micro dilution assay. Results revealed that 6β- hydroxy betunolic acid shows significant antibacterial activity only against the Gram positive strains and it was inactive against all the tested Gram negative strains for the tested concentration range. However, structural modifications into oxime and olefin at C-3, ketone at C-6 and epoxide at C-20 decreased its antibacterial activity against the gram positive organisms and it was totally lost with the both modifications at C-17 into amide and ester. These results concluded that the antibacterial activity of 6β- hydroxy betunolic acid and derivatives is predominantly depending on the cell wall difference of the bacteria and the presence of carboxylic acid at C-17 is highly important for the antibacterial activity against Gram positive organisms.

Keywords: antibacterial activity, 6β- hydroxy betunolic acid, broth micro dilution assay, structure activity relationship

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Authors: M. S. Yalfani, J. Kohzadi, P. Ghadimi, S. Sobhani, M. Ghadimi

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The use of oil and water-soluble corrosion inhibitors has been established in Iranian oil and gas production systems for a long time. Imidazoline and its derivatives are being extensively used which are known as conventional corrosion inhibitors. This type of product has shown significant performance and low side effects, so that could monopolize the market of inhibitors in this region. However, the price growth of imidazolines, as well as the development of new lower-cost components with similar or even higher performance than imidazoline, have influenced the exclusive market of imidazoline-based products. During the latest years, pyridine and its derivatives have challenged imidazoline due to their remarkable anticorrosive properties and lower prices as well. Recently, we presented a formulated water-soluble inhibitor based on pyridine - an alkyl pyridine quaternary salt (APQS) - which could successfully pass all lab tests and eventually succeeded in being applied in an offshore sweet oil pipeline. The product was able to achieve high corrosion protection (> 90 %) with the LPR technique at low dosages of 15-25 ppm under severe corrosion conditions. Moreover, the lab test results showed that the APQS molecule is able to form a strong and persistent bond with the metal surface. The product was later nominated to be evaluated through a field trial in an offshore sweet oil pipeline where PH2S < 0.05 psi and CO2 is 6.4 mol%. The three-month trial - extended to six months- resulted in remarkable internal protection obtained by continuous injection of 10 ppm inhibitor, which was as low as 1 mpy measured by both weight loss corrosion coupons and online ER probes. In addition, no side effects, such as tight emulsion and stable foaming, were observed. The residual of the corrosion inhibitor was measured at the end of the pipeline to ensure the full coverage of the inhibitor throughout the pipeline. Eventually, these promising results were able to convince the end user to consider pyridine-based inhibitors as a reliable alternative to imidazoline.

Keywords: corrosion inhibitor, pyridine, sweet oil, pipeline, offshore

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Authors: Akhtar Aman, Abida Raza, Shumaila Bashir, Javaid Irfan, Andreas G. Schätzlein, Ijeoma F Uchegbeu

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Development of efficient delivery system for hydrophobic drugs remains a major concern in chemotherapy. The objective of the current study was to develop polymeric drug-delivery system for etoposide from amphiphilic derivatives of glycol chitosan, capable to improve the pharmacokinetics and to reduce the adverse effects of etoposide due to various organic solvents used in commercial formulations for solubilisation of etoposide. As a promising carrier, amphiphilic derivatives of glycol chitosan were synthesized by chemical grafting of palmitic acid N-hydroxy succinimide and quaternisation to glycol chitosan backbone. To this end a 7.9 kDa glycol chitosan was modified by palmitoylation and quaternisation into 13 kDa. Nano sized micelles prepared from this amphiphilic polymer had the capability to encapsulate up to 3 mg/ml etoposide. The pharmacokinetic results indicated that GCPQ based etoposide formulation transformed the biodistribution pattern. AUC 0.5-24 hr showed statistically significant difference in ETP-GCPQ vs. commercial preparation in liver (25 vs 70, p<0.001), spleen (27 vs. 36, P<0.05), lungs (42 vs. 136, p<0.001), kidneys (25 vs. 30, p<0.05) and brain (19 vs. 9,p<0.001). Using the hydrophobic fluorescent dye Nile red, we showed that micelles efficiently delivered their payload to MCF7 and A2780 cancer cells in-vitro and to A431 xenograft tumor in-vivo, suggesting these systems could deliver hydrophobic anti- cancer drugs such as etoposide to tumors. The pharmacokinetic results indicated that the GCPQ micelles transformed the biodistribution pattern and increased etoposide concentration in the brain significantly compared to free drug after intravenous administration. GCPQ based formulations not only reduced side effects associated with current available formulations but also increased their transport through the biological barriers, thus making it a good delivery system.

Keywords: glycol chitosan, Nile red, micelles, etoposide, A431 xenografts

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Authors: Aref Ghafouri, Mohammad javad Mollakazemi, Farhad Asadi

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In this paper, model order reduction method is used for approximation in linear and nonlinearity aspects in some experimental data. This method can be used for obtaining offline reduced model for approximation of experimental data and can produce and follow the data and order of system and also it can match to experimental data in some frequency ratios. In this study, the method is compared in different experimental data and influence of choosing of order of the model reduction for obtaining the best and sufficient matching condition for following the data is investigated in format of imaginary and reality part of the frequency response curve and finally the effect and important parameter of number of order reduction in nonlinear experimental data is explained further.

Keywords: frequency response, order of model reduction, frequency matching condition, nonlinear experimental data

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Authors: Pranudda Pimsee, Caroline Sablayrolles, Pascale De Caro, Julien Guyomarch, Nicolas Lesage, Mireille Montréjaud-Vignoles

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The MIGR’HYCAR research project was initiated to provide decisional tools for risks connected to oil spill drifts in continental waters. These tools aim to serve in the decision-making process once oil spill pollution occurs and/or as reference tools to study scenarios of potential impacts of pollutions on a given site. This paper focuses on the study of the distribution of polycyclic aromatic hydrocarbons (PAHs) and derivatives from oil spill in water as function of environmental parameters. Eight petroleum oils covering a representative range of commercially available products were tested. 41 Polycyclic Aromatic Hydrocarbons (PAHs) and derivate, among them 16 EPA priority pollutants were studied by dynamic tests at laboratory scale. The chemical profile of the water soluble fraction was different from the parent oil profile due to the various water solubility of oil components. Semi-volatile compounds (naphtalenes) constitute the major part of the water soluble fraction. A large variation in composition of the water soluble fraction was highlighted depending on oil type. Moreover, four environmental parameters (temperature, suspended solid quantity, salinity, and oil: water surface ratio) were investigated with the Taguchi experimental design methodology. The results showed that oils are divided into three groups: the solubility of Domestic fuel and Jet A1 presented a high sensitivity to parameters studied, meaning they must be taken into account. For gasoline (SP95-E10) and diesel fuel, a medium sensitivity to parameters was observed. In fact, the four others oils have shown low sensitivity to parameters studied. Finally, three parameters were found to be significant towards the water soluble fraction.

Keywords: mornitoring, PAHs, water soluble fraction, SBSE, Taguchi experimental design

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Authors: Khaled Salah

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Model order reduction has been one of the most challenging topics in the past years. In this paper, a hybrid solution of genetic algorithm (GA) and simulated annealing algorithm (SA) are used to approximate high-order transfer functions (TFs) to lower-order TFs. In this approach, hybrid algorithm is applied to model order reduction putting in consideration improving accuracy and preserving the properties of the original model which are two important issues for improving the performance of simulation and computation and maintaining the behavior of the original complex models being reduced. Compared to conventional mathematical methods that have been used to obtain a reduced order model of high order complex models, our proposed method provides better results in terms of reducing run-time. Thus, the proposed technique could be used in electronic design automation (EDA) tools.

Keywords: genetic algorithm, simulated annealing, model reduction, transfer function

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Authors: Pyar Singh Jassal, Priti Rani, Rajni Johar

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The adsorption of Pb(II) ions from wastewater using ethylene glycol diglycidyl ether cross-linked magnetic chitosan beads (EGDE-MCB) was carried out by considering a number of parameters. The removal efficiency of the metal ion by magnetic chitosan beads (MCB) and its cross-linked derivatives depended on viz contact time, dose of the adsorbent, pH, temperature, etc. The concentration of Cd( II) at different time intervals was estimated by differential pulse anodic stripping voltammetry (DPSAV) using 797 voltametric analyzer computrace. The adsorption data could be well interpreted by Langmuir and Freundlich adsorption model. The equilibrium parameter, RL values, support that the adsorption (0Keywords: magnetic chitosan beads, ethylene glycol diglycidyl ether, equilibrium parameters, desorption

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Authors: Mohamed Hassan Abdullahi

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Decomposition is used as a synthesis tool in several physical systems. It can also be used for tearing and restructuring, which is large-scale system analysis. On the other hand, the commutativity of series-connected systems has fascinated the interest of researchers, and its advantages have been emphasized in the literature. The presentation looks into the necessary conditions for decomposing any third-order discrete-time linear time-varying system into a commutative pair of first- and second-order systems. Additional requirements are derived in the case of nonzero initial conditions. MATLAB simulations are used to verify the findings. The work is unique and is being published for the first time. It is critical from the standpoints of synthesis and/or design. Because many design techniques in engineering systems rely on tearing and reconstruction, this is the process of putting together simple components to create a finished product. Furthermore, it is demonstrated that regarding sensitivity to initial conditions, some combinations may be better than others. The results of this work can be extended for the decomposition of fourth-order discrete-time linear time-varying systems into lower-order commutative pairs, as two second-order commutative subsystems or one first-order and one third-order commutative subsystems.

Keywords: commutativity, decomposition, discrete time-varying systems, systems

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Authors: Stephen Adeniyi Adefegha, Vitor Mostardeiro, Vera Maria Morsch, Ademir F. Morel, Ivana Beatrice Manica Da Cruz, Sabrina Somacal Maria Rosa Chitolina Schetinger

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Moringa stenopetala is often consumed as food and used in folkloric medicine for the management of several diseases. Purpose: This study was set up in order to assess the effect of aqueous extract of Moringa stenopetala on cell viability and oxidative stress biomarkers in BV-2 microglial cells. Aqueous extracts of M. stenopetala were prepared, lyophilized and reconstituted in 0.5% dimethylsulphoxide (DMSO). Cells were treated with M. stenopetala extracts (0.1 - 100 µg/ml) for cell viability and nitric oxide (NO) production tests. However, M. stenopetala extract (50 µg/ml) was used in the treatment of cells for the determination of protein carbonyl content and reactive oxygen species (ROS) level. Incubation of BV-2 microglia cell with M. stenopetala extract maintained cell viability, diminished NO and ROS levels, and reduced protein carbonyl contents Chlorogenic acid, rutin, kaempferol and quercetin derivatives were the main phenolic compounds identified in M. stenopetala leaf extract. These phenolic compounds present in M. stenopetala may be responsible for the mitigation of oxidative stress in BV-2 microglial cells.

Keywords: oxidative stress, BV-2 microglial cell, Moringa stenopetala, cell viability, antioxidant

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Authors: Junie B. Billones, Maria Constancia O. Carrillo, Voltaire G. Organo, Stephani Joy Y. Macalino, Inno A. Emnacen, Jamie Bernadette A. Sy

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The drug discovery and development process is generally known to be a very lengthy and labor-intensive process. Therefore, in order to be able to deliver prompt and effective responses to cure certain diseases, there is an urgent need to reduce the time and resources needed to design, develop, and optimize potential drugs. Computer-aided drug design (CADD) is able to alleviate this issue by applying computational power in order to streamline the whole drug discovery process, starting from target identification to lead optimization. This drug design approach can be predominantly applied to diseases that cause major public health concerns, such as tuberculosis. Hitherto, there has been no concrete cure for this disease, especially with the continuing emergence of drug resistant strains. In this study, CADD is employed for tuberculosis by first identifying a key enzyme in the mycobacterium’s metabolic pathway that would make a good drug target. One such potential target is the lipoate protein ligase B enzyme (LipB), which is a key enzyme in the M. tuberculosis metabolic pathway involved in the biosynthesis of the lipoic acid cofactor. Its expression is considerably up-regulated in patients with multi-drug resistant tuberculosis (MDR-TB) and it has no known back-up mechanism that can take over its function when inhibited, making it an extremely attractive target. Using cutting-edge computational methods, compounds from AnalytiCon Discovery Natural Derivatives database were screened and docked against the LipB enzyme in order to rank them based on their binding affinities. Compounds which have better binding affinities than LipB’s known inhibitor, decanoic acid, were subjected to in silico toxicity evaluation using the ADMET and TOPKAT protocols. Out of the 31,692 compounds in the database, 112 of these showed better binding energies than decanoic acid. Furthermore, 12 out of the 112 compounds showed highly promising ADMET and TOPKAT properties. Future studies involving in vitro or in vivo bioassays may be done to further confirm the therapeutic efficacy of these 12 compounds, which eventually may then lead to a novel class of anti-tuberculosis drugs.

Keywords: pharmacophore, molecular docking, lipoate protein ligase B (LipB), ADMET, TOPKAT

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Authors: Agnieszka E. Laudy, Karolina Stępien, Sergiusz Lulinski, Krzysztof Durka, Stefan Tyski

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1,3-dihydro-1-hydroxy-2,1-benzoxaborole and its derivatives are a particularly interesting group of synthetic agents and were successfully employed in supramolecular chemistry medicine. The first important compounds, 5-fluoro-1,3-dihydro-1-hydroxy-2,1-benzoxaborole and 5-chloro-1,3-dihydro-1-hydroxy-2,1-benzoxaborole were identified as potent antifungal agents. In contrast, (S)-3-(aminomethyl)-7-(3-hydroxypropoxy)-1-hydroxy-1,3-dihydro-2,1-benzoxaborole hydrochloride is in the second phase of clinical trials as a drug for the treatment of Gram-negative bacterial infections of the Enterobacteriaceae family and Pseudomonas aeruginosa. Equally important and difficult task is to search for compounds active against Gram-negative bacilli, which have multi-drug-resistance efflux pumps actively removing many of the antibiotics from bacterial cells. We have examined whether halogen-substituted benzoxaborole-based derivatives and their analogues possess antibacterial activity and are substrates for multi-drug-resistance efflux pumps. The antibacterial activity of 1,3-dihydro-3-hydroxy-1,1-dimethyl-1,2,3-benzosiloxaborole and 10 halogen-substituted its derivatives, as well as 1,2-phenylenediboronic acid and 3 synthesised fluoro-substituted its analogs, were evaluated. The activity against the reference strains of Gram-positive (n=5) and Gram-negative bacteria (n=10) was screened by the disc-diffusion test (0.4 mg of tested compounds was applied onto paper disc). The minimal inhibitory concentration values and the minimal bactericidal concentration values were estimated according to The Clinical and Laboratory Standards Institute and The European Committee on Antimicrobial Susceptibility Testing recommendations. During the minimal inhibitory concentration values determination with or without phenylalanine-arginine beta-naphthylamide (50 mg/L) efflux pump inhibitor, the concentrations of tested compounds ranged 0.39-400 mg/L in the broth medium supplemented with 1 mM magnesium sulfate. Generally, the studied benzosiloxaboroles and benzoxadiboroles showed a higher activity against Gram-positive cocci than against Gram-negative rods. Moreover, benzosiloxaboroles have the higher activity than benzoxadiboroles compounds. In this study, we demonstrated that substitution (mono-, di- or tetra-) of 1,3-dihydro-3-hydroxy-1,1-dimethyl-1,2,3-benzosiloxaborole with halogen groups resulted in an increase in antimicrobial activity as compared to the parent substance. Interestingly, the 6,7-dichloro-substituted parent substance was found to be the most potent against Gram-positive cocci: Staphylococcus sp. (minimal inhibitory concentration 6.25 mg/L) and Enterococcus sp. (minimal inhibitory concentration 25 mg/L). On the other hand, mono- and dichloro-substituted compounds were the most actively removed by efflux pumps present in Gram-negative bacteria mainly from Enterobacteriaceae family. In the presence of efflux pump inhibitor the minimal inhibitory concentration values of chloro-substituted benzosiloxaboroles decreased from 400 mg/L to 3.12 mg/L. Of note, the highest increase in bacterial susceptibility to tested compounds in the presence of phenylalanine-arginine beta-naphthylamide was observed for 6-chloro-, 6,7-dichloro- and 6,7-difluoro-substituted benzosiloxaboroles. In the case of Escherichia coli, Enterobacter cloacae and P. aeruginosa strains at least a 32-fold decrease in the minimal inhibitory concentration values of these agents were observed. These data demonstrate structure-activity relationships of the tested derivatives and highlight the need for further search for benzoxaboroles and related compounds with significant antimicrobial properties. Moreover, the influence of phenylalanine-arginine beta-naphthylamide on the susceptibility of Gram-negative rods to studied benzosiloxaboroles indicate that some tested agents are substrates for efflux pumps in Gram-negative rods.

Keywords: antibacterial activity, benzosiloxaboroles, efflux pumps, phenylalanine-arginine beta-naphthylamide

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