Search results for: approximation of derivatives

Authors: E. Marušić-Paloka, I. Pažanin, M. Prša

Abstract:

Subject of this study is the stationary heat conduction problem through a pipe filled with incompressible viscous fluid. In previous work, we observed the existence and uniqueness theorems for the corresponding boundary-value problem and within we have taken into account the effects of the pipe's dilatation due to the temperature of the fluid inside of the pipe. The main difficulty comes from the fact that flow domain changes depending on the solution of the observed heat equation leading to a non-standard coupled governing problem. The goal of this work is to find solution estimate since the exact solution of the studied problem is not possible to determine. We use an asymptotic expansion in order of a small parameter which is presented as a heat expansion coefficient of the pipe's material. Furthermore, an error estimate is provided for the mentioned asymptotic approximation of the solution for inner area of the pipe. Close to the boundary, problem becomes more complex so different approaches are observed, mainly Theory of Perturbations and Separations of Variables. In view of that, error estimate for the whole approximation will be provided with additional software simulations of gotten situation.

Keywords: asymptotic analysis, dilated pipe, error estimate, heat conduction

Procedia PDF Downloads 207

Authors: Y. Benmalem , A. Abbad, W. Benstaali, T. Lantri

Abstract:

Density functional theory is used to investigate the.the structural, electronic, and magnetic properties of the cubic anti-perovskites InNNi3 and ZnNNi3. The structure of antiperovskite also called (perovskite-inverse) identical to the perovskite structure of the general formula ABX3, where A is a main group (III–V) element or a metallic element, B is carbon or nitrogen, and X is a transition metal, displays a wide range of interesting physical properties, such as giant magnetoresistance. Elastic and electronic properties were determined using generalized gradient approximation (GGA), and local spin density approximation (LSDA) approaches, ), as implemented in the Wien2k computer package. The results show that the two compounds are strong ductile and satisfy the Born-Huang criteria, so they are mechanically stable at normal conditions. Electronic properties show that the two compounds studied are metallic and non-magnetic. The studies of these compounds have confirmed the effectiveness of the two approximations and the ground-state properties are in good agreement with experimental data and theoretical results available.

Keywords: anti-perovskites, elastic anisotropy, electronic band structure, first-principles calculations

Procedia PDF Downloads 255

Authors: Min Kyung An

Abstract:

In this paper, we study the data collection problem in Wireless Sensor Networks (WSNs) adopting the two interference models: The graph model and the more realistic physical interference model known as Signal-to-Interference-Noise-Ratio (SINR). The main issue of the problem is to compute schedules with the minimum number of timeslots, that is, to compute the minimum latency schedules, such that data from every node can be collected without any collision or interference to a sink node. While existing works studied the problem with unit-sized and unbounded-sized message models, we investigate the problem with the bounded-sized message model, and introduce a constant factor approximation algorithm. To the best known of our knowledge, our result is the first result of the data collection problem with bounded-sized model in both interference models.

Keywords: data collection, collision-free, interference-free, physical interference model, SINR, approximation, bounded-sized message model, wireless sensor networks

Procedia PDF Downloads 191

Authors: Armel Asongu Nkembi, Ahmad Fawad

Abstract:

The aim of this paper is to determine in a concise way the transfer function that characterizes a DC electrical motor with a helix. In practice it can be obtained by applying a particular input to the system and then, based on the observation of its output, determine an approximation to the transfer function of the system. In our case, we use a step input and find the transfer function parameters that give the simulated first-order time response. The simulation of the system is done using MATLAB/Simulink. In order to determine the parameters, we assume a first order system and use the Broida approximation to determine the parameters and then its Mean Square Error (MSE). Furthermore, we design a PID controller for the control process first in the continuous time domain and tune it using the Ziegler-Nichols open loop process. We then digitize the controller to obtain a digital controller since most systems are implemented using computers, which are digital in nature.

Keywords: transfer function, step input, MATLAB, Simulink, DC electrical motor, PID controller, open-loop process, mean square process, digital controller, Ziegler-Nichols

Procedia PDF Downloads 7

Authors: Julien Romieux, Fabio Verdicchio

Abstract:

Wireless Sensor Networks (WSNs), which sense environmental data with battery-powered nodes, require multi-hop communication. This power-demanding task adds an extra workload that is unfairly distributed across the network. As a result, nodes run out of battery at different times: this requires an impractical individual node maintenance scheme. Therefore we investigate a new Cooperative Sensing approach that extends the WSN operational life and allows a more practical network maintenance scheme (where all nodes deplete their batteries almost at the same time). We propose a novel cooperative algorithm that derives a piecewise representation of the sensed signal while controlling approximation accuracy. Simulations show that our algorithm increases WSN operational life and spreads communication workload evenly. Results convey a counterintuitive conclusion: distributing workload fairly amongst nodes may not decrease the network power consumption and yet extend the WSN operational life. This is achieved as our cooperative approach decreases the workload of the most burdened cluster in the network.

Keywords: cooperative signal processing, signal representation and approximation, power management, wireless sensor networks

Procedia PDF Downloads 359

Authors: Anand Kishore Kola, G. Uday Bhaskar Babu, Kotturi Ajay Kumar

Abstract:

The modern dynamic systems used in industries are complex in nature and hence the fractional order controllers have been contemplated as a fresh approach to control system design that takes the complexity into account. Traditional integer order controllers use integer derivatives and integrals to control systems, whereas fractional order controllers use fractional derivatives and integrals to regulate memory and non-local behavior. This study provides a method based on the maximumsensitivity (Ms) methodology to discover all resilient fractional filter Internal Model Control - proportional integral derivative (IMC-PID) controllers that stabilize the closed-loop system and deliver the highest performance for a time delay system with a Smith predictor configuration. Additionally, it helps to enhance the range of PID controllers that are used to stabilize the system. This study also evaluates the effectiveness of the suggested controller approach for minimum phase system in comparison to those currently in use which are based on Integral of Absolute Error (IAE) and Total Variation (TV).

Keywords: modern dynamic systems, fractional order controllers, maximum-sensitivity, IMC-PID controllers, Smith predictor, IAE and TV

Procedia PDF Downloads 28

Authors: Eddy Neuhaus, Hanif Shirinzadeh, Cigdem Karaaslan, Elif Ince, Hande Gurer-Orhan, Sibel Suzen

Abstract:

Reactive oxygen species (ROS) and oxidative stress can cause fatal damage to essential cell structures, including DNA. It is known that use of antioxidants could be advantageous in the prevention of various diseases such as cancer, cardiovascular diseases and neurodegenerative disorders. Since antioxidant properties of the indole ring-containing melatonin (MLT) has been described and evaluated, MLT-related compounds such as MLT metabolites and synthetic analogues are under investigation to determine which exhibit the highest activity with the lowest side-effects. Owing to indole and hydrazones appealing physiological properties and are mostly found in numerous biologically active compounds a series of indole-7-carbaldehyde hydrazone derivatives were synthesized, characterized and in vitro antioxidant activity was investigated by evaluating their reducing effect against oxidation of a redox-sensitive fluorescent probe. Cytotoxicity potential of all indole-based MLT analogues was investigated both by lactate dehydrogenase leakage assay and by MTT assay. This work was supported by The Scientific and Technological Research Council of Turkey (TÜBİTAK) Research and Development Grant 112S599.

Keywords: melatonin, antioxidant activity, indole, hydrazone, oxidative stress

Procedia PDF Downloads 460

Authors: Dmitry Yu. Korulkin, Raissa A. Muzychkina

Abstract:

In review the generalized data about biosynthetic routs formation anthraquinone molecules in natural cells. The basic possibilities of various ways of biosynthesis of different quinoid substances are shown.

Keywords: anthraquinones, biochemical evolution, biosynthesis, metabolism

Procedia PDF Downloads 313

Authors: Alma Ramić, Mirjana Skočibušić, Renata Odžak, Tomica Hrenar, Ines Primožič

Abstract:

In an attempt to identify a new class of antimicrobial agents, the antimicrobial potential of Cinchona alkaloid derivatives was evaluated. The bark of the Cinchona trees is the source of a variety of alkaloids, among which the best known are quinine, quinidine, cinchonine and cinchonidine. They are very useful as organocatalysts in stereoselective synthesis. On the other hand, quinine is traditionally used in the treatment of malaria. Furthermore, Cinchona alkaloids possess various analgesic, anti-inflammatory and anti–arrhythmic properties as well. In this work we present the synthesis of twenty quaternary derivatives of pseudo−enantiomeric Cinchona alkaloid derivatives to evaluate their antibacterial activity. Quaternization of quinuclidine moiety was carried out with groups diverse in their size. The structures of compounds were systematically modified to obtain drug-like properties with proper physical and chemical properties and avoiding toxophore. All compounds were prepared in good yields and were characterized by standard analytical spectroscopy methods (1D and 2D NMR, IR, MS). The antibacterial activities of all compounds were evaluated against series of recent clinical isolates of antibiotic susceptible Gram-positive and resistant Gram-negative pathogens by determining their zone of inhibition and minimum inhibitory concentrations. All compounds showed good to strong broad-spectrum activity, equivalent or better in comparison with standard antibiotics used. Furthermore, seven compounds exhibited significant antibacterial efficiency against Gram-negative isolates. To visualize the results, principal component analysis was used as an additional classification tool. Cytotoxicity of compounds with different cell lines in human cell culture was determined. Based on these results, substituted quaternary Cinchona scaffold can be considered as promising new class of antimicrobials and further investigations should be performed. Supported by Croatian Science Foundation, Project No 3775 ADESIRE.

Keywords: antibacterial efficiency, cinchona alkaloids, cytotoxicity, pseudo‐enantiomers

Procedia PDF Downloads 133

Authors: Nicholas C. Rose, Christopher D. Spicer

Abstract:

The regeneration of damaged or diseased tissues would provide an invaluable therapeutic tool in biological research and medicine. Cells must be provided with a number of different biochemical signals in order to form mature tissue through complex signaling networks that are difficult to recreate in synthetic materials. The ability to attach and detach bioactive proteins from material in an iterative and dynamic manner would therefore present a powerful way to mimic natural biochemical signaling cascades for tissue growth. We propose to reversibly attach these bioactive proteins using ortho-boronoimine (oBI) linkages and related derivatives formed by the reaction of an ortho-boronobenzaldehyde with a nucleophilic amine derivative. To enable the use of oBIs for biomaterial modification, we have studied binding and cleavage processes with precise detail in the context of small molecule models. A panel of oBI complexes has been synthesized and screened using a novel Förster resonance energy transfer (FRET) assay, using a cyanine dye FRET pair (Cy3 and Cy5), to identify the most reactive boron-aldehyde/amine nucleophile pairs. Upon conjugation of the dyes, FRET occurs under Cy3 excitation and the resultant ratio of Cy3:Cy5 emission directly correlates to conversion. Reaction kinetics and equilibria can be accurately quantified for reactive pairs, with dissociation constants of oBI derivatives in water (KD) found to span 9-orders of magnitude (10⁻²-10⁻¹¹ M). These studies have provided us with a better understanding of oBI linkages that we hope to exploit to reversibly attach bioconjugates to materials. The long-term aim of the project is to develop a modular biomaterial platform that can be used to help combat chronic diseases such as osteoarthritis, heart disease, and chronic wounds by providing cells with potent biological stimuli for tissue engineering.

Keywords: dynamic, bioconjugation, bornoimine, rapid, physiological

Procedia PDF Downloads 69

Authors: Kevin A. Droguett, Edwin G. Pérez, Denis Fuentealba, Margarita E. Aliaga, Angélica M. Fierro

Abstract:

Supramolecular chemistry is a field of growing interest. Moreover, studying the formation of host-guest complexes between macrocycles and dyes is highly attractive due to their potential applications. Examples of the above are drug delivery, catalytic process, and sensing, among others. There are different dyes of interest in the literature; one example is the quinolinone derivatives. Those molecules have good optical properties and chemical and thermal stability, making them suitable for developing fluorescent probes. Secondly, several macrocycles can be seen in the literature. One example is the cucurbiturils. This water-soluble macromolecule family has a hydrophobic cavity and two identical carbonyl portals. Additionally, the thermodynamic analysis of those supramolecular systems could help understand the affinity between the host and guest, their interaction, and the main stabilization energy of the complex. In this work, two 7-(diethylamino) quinoline-2 (1H)-one derivative (QD1-2) and their interaction with cucurbit[7]uril (CB[7]) were studied from an experimental and in-silico point of view. For the experimental section, the complexes showed a 1:1 stoichiometry by HRMS-ESI and isothermal titration calorimetry (ITC). The inclusion of the derivatives on the macrocycle lends to an upward shift in the fluorescence intensity, and the pKa value of QD1-2 exhibits almost no variation after the formation of the complex. The thermodynamics of the inclusion complexes was investigated using ITC; the results demonstrate a non-classical hydrophobic effect with a minimum contribution from the entropy term and a constant binding on the order of 106 for both ligands. Additionally, dynamic molecular studies were carried out during 300 ns in an explicit solvent at NTP conditions. Our finding shows that the complex remains stable during the simulation (RMSD ~1 Å), and hydrogen bonds contribute to the stabilization of the systems. Finally, thermodynamic parameters from MMPBSA calculations were obtained to generate new computational insights to compare with experimental results.

Keywords: host-guest complexes, molecular dynamics, quinolin-2(1H)-one derivatives dyes, thermodynamics

Procedia PDF Downloads 62

Authors: Petter Eklund, Jonathan Sjölund, Sandra Eriksson, Mats Leijon

Abstract:

The spoke type rotor can be used to obtain magnetic flux concentration in permanent magnet machines. This allows the air gap magnetic flux density to exceed the remanent flux density of the permanent magnets but gives problems with leakage fluxes in the magnetic circuit. The end leakage flux of one spoke type permanent magnet rotor design is studied through measurements and finite element simulations. The measurements are performed in the end regions of a 12 kW prototype generator for a vertical axis wind turbine. The simulations are made using three dimensional finite elements to calculate the magnetic field distribution in the end regions of the machine. Also two dimensional finite element simulations are performed and the impact of the two dimensional approximation is studied. It is found that the magnetic leakage flux in the end regions of the machine is equal to about 20% of the flux in the permanent magnets. The overestimation of the performance by the two dimensional approximation is quantified and a curve-fitted expression for its behavior is suggested.

Keywords: end effects, end leakage flux, permanent magnet machine, spoke type rotor

Procedia PDF Downloads 302

Authors: Jana Tchekalarova, Stela Georgieva, Petia Peneva, Petar Todorov

Abstract:

In the present study, a series of bioconjugates of N-modified hemorphine analogs containing second pharmacophore cinnamic acids (CA) or caffeic acid (KA) were synthesized by a traditional solid-phase Fmoc chemistry method for peptide synthesis. Electrochemical and fluorometric analysis and in vivo anticonvulsant activity in mice were conducted on the compounds. The three CA (H4-CA, H5-CA, and H7-CA) and three KA (H4-KA, H5-KA, and H7-KA)-conjugated hemorphine derivatives showed dose-dependent anticonvulsant activity in the maximal electroshock test (MES) in mice. The KA-conjugated H5-KA derivate was the only compound that suppressed clonic seizures at the lowest dose of 0.5 µg/mouse in the scPTZ test. The activity against the psychomotor seizures in the 6-Hz test was detected only for the H4-CA (0.5 µg) and H4-KA (0.5 µg and 1 µg), respectively. The peptide derivates did not exhibit neurotoxicity in the rotarod test. Our findings suggest that conjugated CA and KA hemorphine peptides can be used as a background for developing hemorphin-related analogs with anticonvulsant activity. Acknowledgments: This study is funded by the European Union-NextGenerationEU, through the National Recovery and Resilience Plan of the Republic of Bulgaria, project № BG-RRP-2.004-0002, "BiOrgaMCT".

Keywords: hemorphins, SPSS, caffeic/cinnamic acid, anticonvulsant activity, electrochemistry, fluorimetry

Procedia PDF Downloads 129

Authors: H. Krarcha

Abstract:

The structural, elastic, vibrational and thermal properties of AHfO3 compounds with the cubic perovskites structure have been investigated, by employing a first principles method, using the plane wave pseudo potential calculations (PP-PW), based on the density functional theory (DFT), within the local density approximation (LDA). The optimized lattice parameters, independent elastic constants (C11, C12 and C44), bulk modulus (B), compressibility (b), shear modulus (G), Young’s modulus (Y ), Poisson’s ratio (n), Lame´’s coefficients (m, l), as well as band structure, density of states and electron density distributions are obtained and analyzed in comparison with the available theoretical and experimental data. For the first time the numerical estimates of elastic parameters of the polycrystalline AHfO3 ceramics (in framework of the VoigteReusseHill approximation) are performed. The quasi-harmonic Debye model, by means of total energy versus volume calculations obtained with the FP-LAPW method, is applied to study the thermal and vibrational effects. Predicted temperature and pressure effects on the structural parameters, thermal expansions, heat capacities, and Debye temperatures are determined from the non-equilibrium Gibbs functions.

Keywords: Hafnium, elastic propreties, first principles calculation, perovskite

Procedia PDF Downloads 353

Authors: Kalin Ivanov, Stanislava Ivanova

Abstract:

Actoprotectors are substances with hight performance enchasing potential and hight antioxidant activity. Most of these drugs have been developed in USSR for military medicine purposes. Based on their chemical composition actoprotectors could be classified into three categories: benzimidazole derivatives (ethomersol, bemitil); adamantane derivatives (bromantane), other chemical classes. First data for intake of actoprotectors from professional athletes is from 1980. The daily intake of actoprotectors demonstrate many benefits for athletes like: positive effect on the efficiency of physical work, antihypoxic effects, antioxidant effects, nootropic effects, rapid recovery. Since 1997, bromantane is considered as doping. This is a result of Summer Olympic Games in Athlanta (1996) when several Russian athletes tested positive for bramantane. Even the drug is safe for athletes health its use is considered as violation of anti- doping rules. More than 37 years bemetil has been used by professional athletes with no risk but currently it is included in WADA monitoring programme for 2018. Current perspectives are that most used actoprotectors would be considered as doping. Many clinical studies have confirmed that intake of bemitil and bromantan demonstrate positive influence on the physical work capacity but data for other actoprotectors like chlodantane, ademol, ethomersol is limited.

Keywords: actoprotector, sport, doping, bemitil

Procedia PDF Downloads 287

Authors: N. H. Adenan, M. S. M. Noorani

Abstract:

River flow prediction is an essential to ensure proper management of water resources can be optimally distribute water to consumers. This study presents an analysis and prediction by using nonlinear prediction method involving monthly river flow data in Tanjung Tualang from 1976 to 2006. Nonlinear prediction method involves the reconstruction of phase space and local linear approximation approach. The phase space reconstruction involves the reconstruction of one-dimensional (the observed 287 months of data) in a multidimensional phase space to reveal the dynamics of the system. Revenue of phase space reconstruction is used to predict the next 72 months. A comparison of prediction performance based on correlation coefficient (CC) and root mean square error (RMSE) have been employed to compare prediction performance for nonlinear prediction method, ARIMA and SVM. Prediction performance comparisons show the prediction results using nonlinear prediction method is better than ARIMA and SVM. Therefore, the result of this study could be used to developed an efficient water management system to optimize the allocation water resources.

Keywords: river flow, nonlinear prediction method, phase space, local linear approximation

Procedia PDF Downloads 387

Authors: Jana Tchekalarova, Stela Georgieva, Petia Peneva, Petar Todorov

Abstract:

In the present study, a series of bioconjugates of N-modified hemorphine analogs containing second pharmacophore cinnamic acids (CA) or caffeic (KA) were synthesized by a traditional solid-phase Fmoc chemistry method for peptide synthesis. Electrochemical and fluorimetrical analysis and in vivo anticonvulsant activity in mice were conducted on the compounds. The three CA acids (H4-CA, H5-CA, and H7-CA) and three KA acids (H4-KA, H5-KA, and H7-KA)-conjugated hemorphine derivatives showed dose-dependent anticonvulsant activity in the maximal electroshock test (MES) in mice. The KA-conjugated H5-KA derivate was the only compound that suppressed clonic seizures at the lowest dose of 0.5 µg/mouse in the scPTZ test. The activity against the psychomotor seizures in the 6-Hz test was detected only for the H4-CA (0.5 µg) and H4-KA (0.5 µg and 1 µg), respectively. The peptide derivates did not exhibit neurotoxicity in the rotarod test. Our findings suggest that conjugated CA and KA hemorphine peptides can be used as a background for developing hemorphin-related analogs with anticonvulsant activity. Acknowledgements: This study is funded by the European Union-NextGenerationEU, through the National Recovery and Resilience Plan of the Republic of Bulgaria, project № BG-RRP-2.004-0002, "BiOrgaMCT".

Keywords: hemorphins, caffeic/cinnamic acid, anticonvulsant activity, electrochemistry, fluorimetry

Procedia PDF Downloads 70

Authors: Maryam Taheri, Mehdi Jahanfar, Kenji Ogino

Abstract:

Fast drying traffic marking paint comprising a solvent-borne resin, a filler, a pigment and a solvent that is especially suitable for colder ambient (temperatures near freezing) applications, where waterborne traffic paint cannot be used. Acrylic resins based on methyl methacrylate, butyl acrylate, acrylic acid, and styrene were synthesized in different solvents using organic peroxide initiators such as peroxyester, peroxyketal, dialkylperoxide and azo. After polymerization, the molecular weight (Mw), polydispersity index= PDI (Mw/Mn), viscosity, total residual monomer and APHA color were evaluated and results of organic peroxide initiators (t- butyl and t-amyl derivatives) were also compared with the azo initiator. The Mw, PDI, viscosity, mass conversation and APHA color of resins with t-amyl derivatives of organic peroxide initiators are very proper. The results of the traffic marking paints test such as non-volatile matter, no- pick- up time, hiding power, resistance to wear and water resistance study that produced with these resins also confirm this.

Keywords: fast drying traffic marking paint, acrylic resin, organic peroxide initiator, peroxyester, peroxyketal, dialkylperoxide and azo initiator

Procedia PDF Downloads 179

Authors: Edward Schwalb, Matthias Dehmer, Michael Schlenkrich, Farzaneh Taslimi, Ketron Mitchell-Wynne, Horen Kuecuekyan

Abstract:

We present a generalized feature extraction approach for supporting Machine Learning (ML) algorithms which perform tasks similar to Finite-Element Analysis (FEA). We report results for estimating the Head Injury Categorization (HIC) of vehicle engine compartments across various impact scenarios. Our experiments demonstrate that models learned using features derived with a simple discretization approach provide a reasonable approximation of a full simulation. We observe that Decision Trees could be as effective as Neural Networks for the HIC task. The simplicity and performance of the learned Decision Trees could offer a trade-off of a multiple order of magnitude increase in speed and cost improvement over full simulation for a reasonable approximation. When used as a complement to full simulation, the approach enables rapid approximate feedback to engineering teams before submission for full analysis. The approach produces mesh independent features and is further agnostic of the assembly structure.

Keywords: mechanical design validation, FEA, supervised decision tree, convolutional neural network.

Procedia PDF Downloads 109

Authors: A. Amar

Abstract:

The angular distributions of the nuclear systems under consideration have been analyzed in the framework of the optical model (OM), where the real part was taken in the crystal model form. A crystal model (CM) has been applied to deuteron elastically scattered by ⁶,⁷Li and ⁹Be. A crystal model (CM) + distorted-wave Born approximation (DWBA) + dynamic polarization potential (DPP) potential has been applied to deuteron elastically scattered by ⁶,⁷Li and 9Be. Also, a crystal model has been applied to ⁶Li elastically scattered by ¹⁶O and ²⁸Sn in addition to the ⁷Li+⁷Li system and the ¹²C(alpha,⁸Be) ⁸Be reaction. The continuum-discretized coupled-channels (CDCC) method has been applied to the ⁷Li+⁷Li system and agreement between the crystal model and the continuum-discretized coupled-channels (CDCC) method has been observed. In general, the models succeeded in reproducing the differential cross sections at the full angular range and for all the energies under consideration.

Keywords: optical model (OM), crystal model (CM), distorted-wave born approximation (DWBA), dynamic polarization potential (DPP), the continuum-discretized coupled-channels (CDCC) method, and deuteron elastically scattered by ⁶, ⁷Li and ⁹Be

Procedia PDF Downloads 46

Authors: Sara El Mansouria Beghdadi

Abstract:

Quantitative structure–activity relationship (QSAR) modelling is one of the main computer tools used in medicinal chemistry. Over the past two decades, the incidence of fungal infections has increased due to the development of resistance. In this study, the QSAR was performed on a series of esters of 2-carboxamido-3-(1H-imidazole-1-yl) propanoic acid derivatives. These compounds have showed moderate and very good antifungal activity. The multiple linear regression (MLR) was used to generate the linear 2d-QSAR models. The dataset consists of 115 compounds with their antifungal activity (log MIC) against «Candida albicans» (ATCC SC5314). Descriptors were calculated, and different models were generated using Chemoffice, Avogadro, GaussView software. The selected model was validated. The study suggests that the increase in lipophilicity and the reduction in the electronic character of the substituent in R1, as well as the reduction in the steric hindrance of the substituent in R2 and its aromatic character, supporting the potentiation of the antifungal effect. The results of QSAR could help scientists to propose new compounds with higher antifungal activities intended for immunocompromised patients susceptible to multi-resistant nosocomial infections.

Keywords: quantitative structure–activity relationship, imidazole, antifungal, candida albicans (ATCC SC5314)

Procedia PDF Downloads 53

Authors: M. Koksal, T. Ozyazici, E. Gurdal, M. Yarım, E. Demirpolat, M. B. Y. Aycan

Abstract:

The discovery of new drugs in cancer chemotherapy is still a major topic because of severe side effects, selectivity problems and resistance development potential of existing drugs. In recent years, combined anticancer therapies or multi-acting drugs are clinically preferred over traditional cytotoxic treatment, with the aim of avoiding resistance and toxic side effects. Arrangement of multi-acting targets can be carried out either by combination of several drugs with different mechanisms or by usage of a single chemical compound capable of regulating several targets of a disease with multiple factors. In literature, several pyrimidine and piperazine derivatives have been involved in the structure of many compounds which have been used as chemotherapeutic agents along with wide clinical applications. The aim of this study is to combine pyrimidine and piperazine core structures to research and develop novel piperazinylpyrimidine derivatives with selective cytotoxicity over cancer cells. In this study, a group of novel 6-fluorophenyl-3-[2-(substitutedpiperazinyl)ethyl] hexahydropyrimidine-2,4-dione derivatives designed to observe the desired anticancer activity due to pyrimidine and piperazine based scaffolds. Target compounds were obtained by the reaction of appropriate piperazine derivatives and 6-(2/4-fluorophenyl)-3-(2-chloroethyl)hexahydropyrimidine-2,4-dione. The synthetic pathway of 6-(2/4-fluorophenyl)-3-(2-chloroethyl)hexahydropyrimidine-2,4-dione was started with Rodionov reaction using aldehyde, malonic acid and ammonium acetate in ethanol. Isolated β-fluorophenyl-β-amino acids were treated with 2-chloroethylisocyanate in the presence of an aqueous sodium hydroxide solution at room temperature to yield the sodium salts of the corresponding ureido acids. By addition of a mineral acid, ureido acids were precipitated. Later, these ureido acids were refluxed in thionyl chloride to give the 6-(2/4-fluorophenyl)-3-(2-chloroethyl)hexahydropyrimidine-2,4-di-one which were furthermore treated with secondary amines. Structures of purified compounds were characterized with IR, 1H-NMR, 13C-NMR, mass spectroscopies and elemental analysis. All of the compounds gave satisfactory analytical and spectroscopic data, which were in full accordance with their depicted structures. In IR spectra of the compounds, N-H group was seen at 3230-3213 cm⁻¹. C-H was seen at 3100-2820 cm⁻¹ and C=O vibrational peaks were observed approximately at 1725 and 1665 cm⁻¹ in accordance with literature. In the NMR spectra of target compounds, the methylene protons of piperazine give two separate multiplet peaks around 3.5 and 4.5 ppm representing the successful N-alkylation of the structure. The cytotoxic activity of the synthesized compounds was investigated on human bronchial epithelial (BEAS 2B), lung (A549), colon adenocarcinoma (COLO205) and breast (MCF7) cell lines, by means of sulphorhodamine B (SRB) assays in triplicate. IC₅₀ values of the screened derivatives were found in range of 11.8-78 µM. This project was supported by The Scientific and Technological Research Council of Turkey (TUBITAK, Project no: 215S157).

Keywords: cytotoxicity, hexahydropyrimidine, piperazine, sulphorhodamine B assay

Procedia PDF Downloads 131

Authors: Pierre Mintom, William Djeukeu Asongni, Michelle Moni, William Dakam, Christine Fernande Nyangono Biyegue.

Abstract:

Background: In order to prevent congestive heart failure, control of hypertension and hypercholesterolemia is necessary because those risk factors frequently occur in combination. Objective: The aim of the study is to determine the prevalence and risk factors of hypertension, hypercholesterolemia and double burden HTA-Hypercholesterolemia in patients with congestive heart failure. Methodology: A database of 98 patients suffering from congestive heart failure was used. The latter were recruited from August 15, 2017, to March 5, 2018, in the Cardiology department of Deido District Hospital of Douala. This database provides information on sociodemographic parameters, biochemical examinations, characteristics of heart failure and food consumption. ESC/ESH and NCEP-ATPIII definitions were used to define Hypercholesterolemia (total cholesterol ≥200mg/dl), Hypertension (SBP≥140mmHg and/or DBP≥90mmHg). Double burden hypertension-hypercholesterolemia was defined as follows: total cholesterol (CT)≥200mg/dl, SBP≥140mmHg and DBP≥90mmHg. Results: The prevalence of hypertension (HTA), hypercholesterolemia (hyperchol) and double burden HTA-Hyperchol were 61.2%, 66.3% and 45.9%, respectively. No sociodemographic factor was associated with hypertension, hypercholesterolemia and double burden, but Male gender was significantly associated (p<0.05) with hypercholesterolemia. HypoHDLemia significantly increased hypercholesterolemia and the double burden by 19.664 times (p=0.001) and 14.968 times (p=0.021), respectively. Regarding dietary habits, the consumption of rice, peanuts and derivatives and cottonseed oil respectively significantly (p<0.05) exposed to the occurrence of hypertension. The consumption of tomatoes, green bananas, corn and derivatives, peanuts and derivatives and cottonseed oil significantly exposed (p<0.05) to the occurrence of hypercholesterolemia. The consumption of palm oil and cottonseed oil exposed the occurrence of the double burden of hypertension-hypercholesterolemia. Consumption of eggs protects against hypercholesterolemia, and consumption of peanuts and tomatoes protects against the double burden. Conclusion: hypercholesterolemia associated with hypertension appears as a complicating factor of congestive heart failure. Key risk factors are mainly diet-based, suggesting the importance of nutritional education for patients. New management protocols emphasizing diet should be considered.

Keywords: risk factors, hypertension, hypercholesterolemia, congestive heart failure

Procedia PDF Downloads 43

Authors: Gregor Kosec

Abstract:

Simple and robust numerical approach for solving flow problems is presented, where involved physical fields are represented through the local approximation functions, i.e., the considered field is approximated over a local support domain. The approximation functions are then used to evaluate the partial differential operators. The type of approximation, the size of support domain, and the type and number of basis function can be general. The solution procedure is formulated completely through local computational operations. Besides local numerical method also the pressure velocity is performed locally with retaining the correct temporal transient. The complete locality of the introduced numerical scheme has several beneficial effects. One of the most attractive is the simplicity since it could be understood as a generalized Finite Differences Method, however, much more powerful. Presented methodology offers many possibilities for treating challenging cases, e.g. nodal adaptivity to address regions with sharp discontinuities or p-adaptivity to treat obscure anomalies in physical field. The stability versus computation complexity and accuracy can be regulated by changing number of support nodes, etc. All these features can be controlled on the fly during the simulation. The presented methodology is relatively simple to understand and implement, which makes it potentially powerful tool for engineering simulations. Besides simplicity and straightforward implementation, there are many opportunities to fully exploit modern computer architectures through different parallel computing strategies. The performance of the method is presented on the lid driven cavity problem, backward facing step problem, de Vahl Davis natural convection test, extended also to low Prandtl fluid and Darcy porous flow. Results are presented in terms of velocity profiles, convergence plots, and stability analyses. Results of all cases are also compared against published data.

Keywords: fluid flow, meshless, low Pr problem, natural convection

Procedia PDF Downloads 211

Authors: Najwa Mimouni, Omar Rahli, Rachid Bennacer, Salah Chikh

Abstract:

In the present work 2D and 3D numerical simulations of double diffusion natural convection in an elongated enclosure filled with a binary fluid saturating a porous medium are carried out. In the formulation of the problem, the Boussinesq approximation is considered and cross Neumann boundary conditions are specified for heat and mass walls conditions. The numerical method is based on the control volume approach with the third order QUICK scheme. Full approximation storage (FAS) with full multigrid (FMG) method is used to solve the problem. For the explored large range of the controlling parameters, we clearly evidenced that the increase in the depth of the cavity i.e. the lateral aspect ratio has an important effect on the flow patterns. The 2D perfect parallel flows obtained for a small lateral aspect ratio are drastically destabilized by increasing the cavity lateral dimension. This yields a 3D fluid motion with a much more complicated flow pattern and the classically studied 2D parallel flows are impossible.

Keywords: bifurcation, natural convection, heat and mass transfer, parallel flow, porous media

Procedia PDF Downloads 449

Authors: Hai Chi, Ibrahim Mehmeti, Kirill Ovchinnikov, Hegle Holo, Ingolf F. Nes, Dzung B. Diep

Abstract:

By using a panel of multiple indicator strains of different bacterial species and genera, we screened a large collection of bacterial isolates (over 1800 isolates) derived from raw milk, for bacteriocin producers with broad inhibition spectra (BIS). Fourteen isolates with BIS were identified, and by 16S rDNA sequencing they were found to belong to Lactococcus garvieae (10 isolates) and Enterococcus feacalis (4 isolates). Further analysis of the ten L. garvieae isolates revealed that they were very similar, if not identical, to each other in metabolic and genetic terms: they had the same fermentation profile on different types of sugars, repetitive sequence-based PCR (rep-PCR) DNA pattern as well as they all had the same inhibition profile towards over 50 isolates of different species. The bacteriocin activity from one of the L. garvieae isolates was assessed further. The bacteriocin which was termed garvicin KS, was found to be heatstable and proteinase-labile and its inhibition spectrum contained many distantly related genera of Firmicutes, comprising most lactic acid bacteria (LAB) as well as problematic species of Bacillus, Listeria, Streptococcus and Staphylococcus and their antibiotic resistant derivatives (e.g. VRE, MRSA). Taken together, the results indicate that this is a potent bacteriocin from L. garvieae and that its very broad inhibition spectrum can be a very useful property for use in food preservation as well as in infection treatments caused by gram-positive pathogens and their antibiotic-derivatives.

Keywords: bacteriocin, lactic acid bacteria, Lactococcus garvieae, antibiotics resistance

Procedia PDF Downloads 213

Authors: Ozlem Temiz-Arpaci, Meryem Tasci, Fatma Sezer Senol, İlkay Erdogan Orhan

Abstract:

Alzheimer’s disease (AD), a neurodegenerative disorder characterized by a progressive deterioration of memory and cognition, occurs more frequently in elderly people. Current treatment approaches in this disease with the major therapeutic strategy are based on the AChE and BChE inhibition. On the other hand, tyrosinase inhibition has become a target for the treatment of Parkinson’s disease (PD) since this enzyme may play a role in neuromelanin formation in the human brain and could be critical in the formation of dopamine neurotoxicity associated with neurodegeneration linked to PD. Also benzoxazoles are structural isosteres of natural nucleotides that can interact with biopolymers so that benzoxazoles showed a lot of different biological activities. In this study, a series of 2,5-disubstituted-benzoxazole derivatives were synthesized and were evaluated as possible inhibitors of acetylcholinesterase (AChE) / butyrylcholinesterase (BChE) and tyrosinase. The results demonstrated that the compounds exhibited a weak spectrum of AChE / BChE inhibitory activity ranging between 3.92% - 54.32% except compound 8 which showed no activity against AChE and compound 4 which showed no activity against BChE at the specified molar concentrations. Also, the compounds indicated lower than tyrosinase inhibitory activity of ranging between 8.14% - 22.90% to that of reference (kojic acid).

Keywords: AChE and BChE inhibition, Alzheimer’s disease, benzoxazoles, tyrosinase inhibition

Procedia PDF Downloads 312

Authors: Moulay Driss Mellaoui, Khadija Zaki, Khalid Abbiche, Abdallah Imjjad, Rachid Boutiddar, Abdelouahid Sbai, Aaziz Jmiai, Souad El Issami, Al Mokhtar Lamsabhi, Hanane Zejli

Abstract:

This study presents a comprehensive analysis of six isoxazolidine and isoxazoline derivatives, leveraging a multifaceted approach that combines Density Functional Theory (DFT), AdmetSAR analysis, and molecular docking simulations to explore their electronic, pharmacokinetic, and anticancer properties. Through DFT analysis, using the B3LYP-D3BJ functional and the 6-311++G(d,p) basis set, we optimized molecular geometries, analyzed vibrational frequencies, and mapped Molecular Electrostatic Potentials (MEP), identifying key sites for electrophilic attacks and hydrogen bonding. Frontier Molecular Orbital (FMO) analysis and Density of States (DOS) plots revealed varying stability levels among the compounds, with 1b, 2b, and 3b showing slightly higher stability. Chemical potential assessments indicated differences in binding affinities, suggesting stronger potential interactions for compounds 1b and 2b. AdmetSAR analysis predicted favorable human intestinal absorption (HIA) rates for all compounds, highlighting compound 3b superior oral effectiveness. Molecular docking and molecular dynamics simulations were conducted on isoxazolidine and 4-isoxazoline derivatives targeting the EGFR receptor (PDB: 1JU6). Molecular docking simulations confirmed the high affinity of these compounds towards the target protein 1JU6, particularly compound 3b, among the isoxazolidine derivatives, compound 3b exhibited the most favorable binding energy, with a g score of -8.50 kcal/mol. Molecular dynamics simulations over 100 nanoseconds demonstrated the stability and potential of compound 3b as a superior candidate for anticancer applications, further supported by structural analyses including RMSD, RMSF, Rg, and SASA values. This study underscores the promising role of compound 3b in anticancer treatments, providing a solid foundation for future drug development and optimization efforts.

Keywords: isoxazolines, DFT, molecular docking, molecular dynamic, ADMET, drugs.

Procedia PDF Downloads 5

Authors: Li Long, Thomas Ortlepp

Abstract:

A theoretical model for the optimization of thermopile sensor performance is developed for thermoelectric-based infrared radiation detection. It is shown that the performance of polycrystalline silicon film thermopile sensor can be optimized according to the thermoelectric quality factor, sensor layer structure factor, and sensor layout geometrical form factor. Based on the properties of electrons, phonons, grain boundaries, and their interactions, the thermoelectric quality factor of polycrystalline silicon is analyzed with the relaxation time approximation of the Boltzmann transport equation. The model includes the effect of grain structure, grain boundary trap properties, and doping concentration. The layer structure factor is analyzed with respect to the infrared absorption coefficient. The optimization of layout design is characterized by the form factor, which is calculated for different sensor designs. A double-layer polycrystalline silicon thermopile infrared sensor on a suspended membrane has been designed and fabricated with a CMOS-compatible process. The theoretical approach is confirmed by measurement results.

Keywords: polycrystalline silicon, relaxation time approximation, specific detectivity, thermal conductivity, thermopile infrared sensor

Procedia PDF Downloads 106

Authors: Manasi Roy, Raju Mondal

Abstract:

During last two decades the synthesis and design of MOFs or novel coordination polymers (CPs) has flourished as an emerging area of research due to their role as functional materials. Accordingly, ten new cobalt-based MOFs have been synthesized using a simple bispyrazole ligand, 4,4′-methylene-bispyrazole (H2MBP), and isophthalic acid (H2IPA) and its four 5-substituted derivatives R-H2IPA (R = COOH, OH, tBu, NH2). The major aim of this study was to validate the mutual influence of temperature and substitutions on the final structural self-assembly. Five different isophthalic acid derivatives were used to study the influence of substituents while each reaction was carried out at two different temperatures to assess the temperature effect. A clear correlation was observed between the reaction temperature and the coordination number of the cobalt atoms which consequently changes the self assembly pattern. Another fact that the periodical change in coordination number did bring about some systematic changes in the structural network via secondary building unit selectivity. With the presence of a tunable cavity inside the network, and unsaturated metal centers, MOFs show highly encouraging photocatalytic degradation of toxic dye with a potential application in waste water purification. Another fascinating aspect of this work is the construction of magnetic coordination polymers with the occurrence of a not-so-common MCE behavior of cobalt-based MOF.

Keywords: MOFs, temperature effect, MCE, dye degradation

Procedia PDF Downloads 114