Search results for: dimensionless binding

Authors: Diana Larisa Vladoiu, Vasile Ostafe, Adriana Isvoran

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Molecular docking calculations reveal that pesticides provide favorable interactions with the bacterial chitinases. Pesticides interact with both hydrophilic and aromatic residues involved in the active site of the enzymes, their positions partially overlapping the substrate and the inhibitors locations. Molecular docking outcomes, in correlation with experimental literature data, suggest that the pesticides may be degraded or having an inhibitor effect on the activity of these enzymes, depending of the application dose and rate.

Keywords: chitinases, inhibition, molecular docking, pesticides

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Authors: Hassan Nour, Nouh Mounadi, Oussama Abchir, Belaidi Salah, Samir Chtita

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Cholinesterase enzymes are biological catalysts essential for the transformation of acetylcholine, which is a neurotransmitter implicated in memory and learning, into acetic acid and choline, altering the neurotransmission process in Alzheimer’s disease patients. Therefore, inhibition of cholinesterase enzymes is a relevant strategy for the symptomatic treatment of Alzheimer’s disease. The current investigation aims to explore potential cholinesterase (ChE) inhibitors through a comprehensive computational approach. Forty-nine phytoconstituents extracted from Cannabis sativa L. were in-silico screened using molecular docking and pharmacokinetic and toxicological analysis to evaluate their possible inhibitory effect on the cholinesterase enzymes. Two phytoconstituents belonging to cannabinoid derivatives were revealed to be promising candidates for Alzheimer's therapy by acting as cholinesterase inhibitors. They have exhibited high binding affinities towards the cholinesterase enzymes and showed their ability to interact with key residues involved in cholinesterase enzymatic activity. In addition, they presented good ADMET profiles allowing them to be promising oral drug candidates. Furthermore, molecular dynamics (MD) simulations were executed to explore their interaction stability under mimetic biological conditions and thus support our findings. To corroborate the docking results, the binding free energy corresponding to the more stable ligand-ChE complexes was re-estimated by applying the MM-PBSA method. MD and MM-PBSA studies affirmed that the ligand-ChE recognition is a spontaneous reaction leading to stable complexes. The conducted investigations have led to great findings that would strongly guide the pharmaceutical industries toward the rational development of potent anti-Alzheimer agents.

Keywords: Alzheimer’s disease, molecular docking, Cannabis sativa L., cholinesterase inhibitors, molecular dynamics, ADMET, MM-PBSA

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Authors: M. Maatar, M. Mekadem, M. Medale, B. Hadjed, B. Imine

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In this paper, numerical simulations have been carried out to study the performances of a flapping wing used as an energy collector. Metamodeling and genetic algorithms are used to detect the optimal configuration, improving power coefficient and/or efficiency. Radial basis functions and genetic algorithms have been applied to solve this problem. Three optimization factors are controlled, namely dimensionless heave amplitude h₀, pitch amplitude θ₀ and flapping frequency f. ANSYS FLUENT software has been used to solve the principal equations at a Reynolds number of 1100, while the heave and pitch motion of a NACA0015 airfoil has been realized using a developed function (UDF). The results reveal an average power coefficient and efficiency of 0.78 and 0.338 with an inexpensive low-fidelity model and a total relative error of 4.1% versus the simulation. The performances of the simulated optimum RBF-NSGA-II have been improved by 1.2% compared with the validated model.

Keywords: numerical simulation, flapping wing, energy extraction, power coefficient, efficiency, RBF, NSGA-II

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Authors: E. S. Manuylovich, V. A. Astapenko, P. A. Golovinsky

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The dispersion relation binding the constant of propagation and frequency is calculated for silver cone. The evolution of the electric field of ultrashort pulse during its propagation in conical structure is considered. Increasing of electric field during pulse propagation to the top of the cone is observed. Reduction of the pulse duration at a certain distance is observed. The dependence of minimum pulse duration on initial chirp and cone angle is investigated.

Keywords: ultrashort pulses, surface plasmon polariton, dispersion, silver cone

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Authors: Eiman A. Al-Enezi, Gin Jose, Sikha Saha, Paul Millner

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Rare earth nanotechnology has gained a considerable amount of interest in the field of biosensing due to the unique luminescence properties of lanthanides. Chelating rare earth ions plays a significant role in biological labelling applications including medical diagnostics, due to their different excitation and emission wavelengths, variety of their spectral properties, sharp emission peaks and long fluorescence lifetimes. We aimed to develop a platform for biosensors based on Europium (Eu³⁺) chelates against biomarkers of cardiac injury (heart-type fatty acid binding protein; H-FABP3) and stroke (glial fibrillary acidic protein; GFAP). Additional novelty in this project is the use of synthetic binding proteins (Affimers), which could offer an excellent alternative targeting strategy to the existing antibodies. Anti-GFAP and anti-HFABP3 Affimer binders were modified to increase the number of carboxy functionalities. Europium nitrate then incubated with the modified Affimer. The luminescence characteristics of the Eu³⁺ complex with modified Affimers and antibodies against anti-GFAP and anti-HFABP3 were measured against different concentrations of the respective analytes on excitation wavelength of 395nm. Bovine serum albumin (BSA) was used as a control against the IgG/Affimer Eu³⁺ complexes. The emission spectrum of Eu³⁺ complex resulted in 5 emission peaks ranging between 550-750 nm with the highest intensity peaks were at 592 and 698 nm. The fluorescence intensity of Eu³⁺ chelates with the modified Affimer or antibodies increased significantly by 4-7 folder compared to the emission spectrum of Eu³⁺ complex. The fluorescence intensity of the Affimer complex was quenched proportionally with increased analyte concentration, but this did not occur with antibody complex. In contrast, the fluorescence intensity for Eu³⁺ complex increased slightly against increased concentration of BSA. These data demonstrate that modified Affimers Eu³⁺ complexes can function as nanobiosensors with potential diagnostic and analytical applications.

Keywords: lanthanides, europium, chelates, biosensors

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Authors: Rama Bhargava, Mania Goyal

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The problem of magnetohydrodynamics boundary layer flow and heat transfer on a permeable stretching surface in a second grade nanofluid under the effect of heat generation and partial slip is studied theoretically. The Brownian motion and thermophoresis effects are also considered. The boundary layer equations governed by the PDE’s are transformed into a set of ODE’s with the help of local similarity transformations. The differential equations are solved by variational finite element method. The effects of different controlling parameters on the flow field and heat transfer characteristics are examined. The numerical results for the dimensionless velocity, temperature and nanoparticle volume fraction as well as the reduced Nusselt and Sherwood number have been presented graphically. The comparison confirmed excellent agreement. The present study is of great interest in coating and suspensions, cooling of metallic plate, oils and grease, paper production, coal water or coal-oil slurries, heat exchangers technology, materials processing exploiting.

Keywords: viscoelastic nanofluid, partial slip, stretching sheet, heat generation/absorption, MHD flow, FEM

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Authors: Deepshikha Verma, V. N. Rajasekharan Pillai

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The present study reports the synthesis of cyclic PNC-28 peptides with solid-phase peptide synthesis method. In the first step, we synthesize the linear PNC-28 Peptide and in the second step, we cyclize (N-to-C or head-to-tail cyclization) the linear PNC-28 peptide. The molecular formula of cyclic PNC-28 peptide is C64H88N12O16 and its m/z mass is ≈1233.64. Elemental analysis of cyclic PNC-28 is C, 59.99; H, 6.92; N, 13.12; O, 19.98. The characterization of LC-MS, CD, FT-IR, and 1HNMR has been done to confirm the successful synthesis and cyclization of linear PNC-28 peptides.

Keywords: CD, FTIR, 1HNMR, cyclic peptide

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Authors: Ouldouz Nourani Zonouz, Mehdi Salmanpour

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Investigation and analysis of flow behavior around different shapes bluff bodies is one of the reputed topics for several years. The importance of these researches is about the unwanted phenomena called flow separation. The location of separation and the size of the wake region should be considered in different industrial designs. In this research a bluff body with D-shaped cross section has been analyzed. In circular cylinder flow separation point changes with Reynolds number but in D-Shaped cylinder there is fix flow separation point. So there is more wake steadiness in D-Shaped cylinder as compared to Circular cylinder and drag reduction because of wake steadiness. In the present work CFD simulation is carried out for flow past a D-Shaped cylinder to see the wake behavior. The Reynolds number regime currently studied corresponds to low Reynolds number and nominally two-dimensional wake. Also the effect of D-Shaped cylinders on the rate of heat transfer has been considered. Various results such as velocity, pressure and temperature contours and also some dimensionless numbers like drag coefficient, pressure coefficient and Nusselt number calculated for different cases.

Keywords: D-shaped, CFD, external flow, low Reynolds number, square cylinder

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Authors: Azad Hussain, Shoaib Ali, M. Y. Malik, Saba Nazir, Sarmad Jamal

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This article reports a fundamental numerical investigation to analyze the impact of thermal radiations on MHD flow of differential type nanofluid past a porous plate. Here, viscosity is taken as function of temperature. Energy equation is deliberated in the existence of viscous dissipation. The mathematical terminologies of nano concentration, velocity and temperature are first cast into dimensionless expressions via suitable conversions and then solved by using Shooting technique to obtain the numerical solutions. Graphs has been plotted to check the convergence of constructed solutions. At the end, the influence of effective parameters on nanoparticle concentration, velocity and temperature fields are also deliberated in a comprehensive way. Moreover, the physical measures of engineering importance such as the Sherwood number, Skin friction and Nusselt number are also calculated. It is perceived that the thermal radiation enhances the temperature for both Vogel's and Reynolds' models but the normal stress parameter causes a reduction in temperature profile.

Keywords: MHD flow, differential type nanofluid, Porous medium, variable viscosity, thermal radiation

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Authors: A. Khaleel, S. Gao

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Both steady and unsteady turbulent mixed convection heat transfer in a 3D lid-driven enclosure, which has constant heat flux on the middle of bottom wall and with isothermal moving sidewalls, is reported in this paper for working fluid with Prandtl number Pr = 0.71. The other walls are adiabatic and stationary. The dimensionless parameters used in this research are Reynolds number, Re = 5000, 10000 and 15000, and Richardson number, Ri = 1 and 10. The simulations have been done by using different turbulent methods such as RANS, URANS, and LES. The effects of using different k- models such as standard, RNG and Realizable k- model are investigated. Interesting behaviours of the thermal and flow fields with changing the Re or Ri numbers are observed. Isotherm and turbulent kinetic energy distributions and variation of local Nusselt number at the hot bottom wall are studied as well. The local Nusselt number is found increasing with increasing either Re or Ri number. In addition, the turbulent kinetic energy is discernibly affected by increasing Re number. Moreover, the LES results have shown a good ability of this method in predicting more detailed flow structures in the cavity.

Keywords: mixed convection, lid-driven cavity, turbulent flow, RANS model, large Eddy simulation

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Authors: Sutapa Mondal Roy, Suban K. Sahoo

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The primary aim of this work is to synthesis silver nanoparticles (AgNPs) through environmentally benign routes to avoid any chemical toxicity related undesired side effects. The nanoparticles were stabilized with drug ciprofloxacin (Cp) and were studied for their effectiveness as drug delivery agent. Targeted drug delivery improves the therapeutic potential of drugs at the diseased site as well as lowers the overall dose and undesired side effects. The small size of nanoparticles greatly facilitates the transport of active agents (drugs) across biological membranes and allows them to pass through the smallest capillaries in the body that are 5-6 μm in diameter, and can minimize possible undesired side effects. AgNPs are non-toxic, inert, stable, and has a high binding capacity and thus can be considered as biomaterials. AgNPs were synthesized from the nutrient broth supernatant after the culture of environment-friendly bacteria Bacillus subtilis. The AgNPs were found to show the surface plasmon resonance (SPR) band at 425 nm. The Cp capped Ag nanoparticles formation was complete within 30 minutes, which was confirmed from absorbance spectroscopy. Physico-chemical nature of the AgNPs-Cp system was confirmed by Dynamic Light Scattering (DLS), Transmission Electron Microscopy (TEM) etc. The AgNPs-Cp system size was found to be in the range of 30-40 nm. To monitor the kinetics of drug release from the surface of nanoparticles, the release of Cp was carried out by careful dialysis keeping AgNPs-Cp system inside the dialysis bag at pH 7.4 over time. The drug release was almost complete after 30 hrs. During the drug delivery process, to understand the AgNPs-Cp system in a better way, the sincere theoretical investigation is been performed employing Density Functional Theory. Electronic charge transfer, electron density, binding energy as well as thermodynamic properties like enthalpy, entropy, Gibbs free energy etc. has been predicted. The electronic and thermodynamic properties, governed by the AgNPs-Cp interactions, indicate that the formation of AgNPs-Cp system is exothermic i.e. thermodynamically favorable process. The binding energy and charge transfer analysis implies the optimum stability of the AgNPs-Cp system. Thus, the synthesized Cp-Ag nanoparticles can be effectively used for biological purposes due to its environmentally benign routes of synthesis procedures, which is clean, biocompatible, non-toxic, safe, cost-effective, sustainable and eco-friendly. The Cp-AgNPs as biomaterials can be successfully used for drug delivery procedures due to slow release of drug from nanoparticles over a considerable period of time. The kinetics of the drug release show that this drug-nanoparticle assembly can be effectively used as potential tools for therapeutic applications. The ease of synthetic procedure, lack of possible chemical toxicity and their biological activity along with excellent application as drug delivery agent will open up vista of using nanoparticles as effective and successful drug delivery agent to be used in modern days.

Keywords: silver nanoparticles, ciprofloxacin, density functional theory, drug delivery

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Authors: Luciana P. Mazur, Tatiana A. Pozdniakova, Rui A. R. Boaventura, Vitor J. P. Vilar

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The principal mechanism of metal ions sequestration by brown algae involves the formation of complexes between the metal ion and functional groups present on the cell wall of the biological material. To understand the role of functional groups on copper(II) uptake by Ascophyllum nodosum, some functional groups were chemically modified. The esterification of carboxylic groups was carried out by suspending the biomass in a methanol/HCl solution under stirring for 48 h and the blocking of the sulfonic groups was performed by repeating the same procedure for 4 cycles of 48 h. The methylation of amines was conducted by suspending the biomass in a formaldehyde/formic acid solution under shaking for 6 h and the chemical modification of sulfhydryl groups on the biomass surface was achieved using dithiodipyridine for 1 h. Equilibrium sorption studies for Cu2+ using the raw and esterified algae were performed at pH 2.0 and 4.0. The experiments were performed using an initial copper concentration of 300 mg/L and algae dose of 1.0 g/L. After reaching the equilibrium, the metal in solution was quantified by atomic absorption spectrometry. The biological material was analyzed by Fourier Transform Infrared Spectroscopy and Potentiometric Titration techniques for functional groups identification and quantification, respectively. The results using unmodified algae showed that the maximum copper uptake capacity at pH 4.0 and 2.0 was 1.17 and 0.52 mmol/g, respectively. At acidic pH values most carboxyl groups are protonated and copper sorption suffered a significant reduction of 56%. Blocking the carboxylic, sulfonic, amines and sulfhydryl functional groups, copper uptake decreased by 24/26%, 69/81%, 1/23% and 40/27% at pH 2.0/4.0, respectively, when compared to the unmodified biomass. It was possible to conclude that the carboxylic and sulfonic groups are the main functional groups responsible for copper binding (>80%). This result is supported by the fact that the adsorption capacity is directly related to the presence of carboxylic groups of the alginate polymer, and the second most abundant acidic functional group in brown algae is the sulfonic acid of fucoidan that contributes, to a lower extent, to heavy metal binding, particularly at low pH.

Keywords: biosorption, brown marine macroalgae, copper, ion-exchange

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Authors: So-Ra Jeon, Chan Byon

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This study investigates the heat transfer characteristics of aluminum foam heat sink and pin fin heat sink subjected to an impinging air jet under a fixed pumping power condition as well as fixed flow rate condition. The effects of dimensionless pumping power or the Reynolds number and the impinging distance ratio on the Nusselt number are considered. The result shows that the effect of the impinging distance on the Nusselt number is negligible under a fixed pumping power condition, while the Nusselt number increases with decreasing the impinging distance under a fixed pumping power condition. A correlation for the pressure drop is obtained as a function of the flow rate and the impinging distance ratio. And correlations for the stagnation Nusselt number of the impinging jet are developed as a function of the pumping power. The aluminum foam heat sinks did not show higher thermal performance compared to a conventional pin fin heat sink under a fixed pumping power condition.

Keywords: aluminum foam, heat sinks, impinging jet, pumping power

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Authors: Eitan Yefenof

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Glucocorticoid (GC) hormones, e.g. Dexamethasone and Prednisone, are widely used in the therapy of leukemia and lymphoma owing to their apoptogenic effect on lymphoid cells. However, the emergence of GC resistant cells during therapy is a major cause for treatment failure, urging the need for novel strategies that maintain leukemia sensitivity to the pro-apoptotic activity of GCs. GCs act by binding to the GC receptor (GR), which, in its inactive state, is sequestered in the cytosol by a multi-subunit complex of heat shock proteins. Upon ligand binding, the complex dissociates, allowing GR activation and translocation to the nucleus, where it regulates transcription of multiple genes. We demonstrated that in addition to gene expression, GR also regulates microRNA (miR) expression. Deep-sequencing analysis revealed 14 miRs that are regulated in GC-sensitive but resistant leukemias upon treatment with GC. GC up-regulates miR-103, miR-15~16 and miR-30e/d, while down-regulates miR-17, mir-18a, miR-19a, miR-19b, miR-20a and miR-92a (members of the miR-17∼92a multi-cistron). Upon transfection, miR-103 confers GC apoptotic sensitivity to otherwise GC-resistant cell. Furthermore, knocking down miR-103 expression reduces the GC apoptotic response of sensitive cells. miR-103 abrogates c-Myc expression, an oncogenic transcription factor which is deregulated in many cancers. In addition, miR-103 up-regulates Bim, a pro-apoptotic protein crucial for GC-induced death. Activated glycogen synthase kinase 3 (GSK3) is also crucial for GC-induced apoptosis. GSK3 is active in GC-sensitive but not in GC-resistant cells. We found that GSK3 associates with the GR multi-subunit complex. Upon GC exposure, it dissociates from the GR and interacts with Bim to enable activation of the mitochondrial apoptosis pathway. miR-103 mediated c-Myc ablation is followed by down-regulation of the multi-cistron miR-17~92a, in particular miR-18a and miR-20a. miR-18a targets GR for degradation whereas miR-20a targets Bim degradation. Hence, miR-103 acts, in concert with Bim and GR, as a "tumor suppressor" that leads to reduced proliferation, cell-cycle arrest and cell death. We suggest that miR-103 can provide a diagnostic tool that predicts the sensitivity of leukemia to GC based therapy. Furthermore, exosomal delivery of miR-103 or up-regulation of the endogenous miR-103 could confer apoptotic sensitivity to resistant cells at the outset, thus becoming a useful therapeutic tool combined with GCs.

Keywords: apoptosis, leukemia, micro-RNA, steroids

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

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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.

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Authors: Dong-Gi Lee, Suyeon Cha, Yong-Sun Bahn

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Sterol lipid is essential for cell membrane structure in eukaryotic cells. In mammalian cells, sterol regulatory element binding proteins (SREBPs) act as principal regulators of cellular cholesterol which is essential for proper cell membrane fluidity and structure. SREBP and sterol regulation are related to levels of cellular oxygen because it is a major substrate for sterol synthesis. Upon cellular sterol and oxygen levels are depleted, SREBP is translocated to the Golgi where it undergoes proteolytic cleavage of N terminus, then it travels to the nucleus to play a role as transcription factor. In yeast cells, synthesis of ergosterol is also highly oxygen consumptive, and Sre1 is a transcription factor known to play a central role in adaptation to growth under low oxygen condition and sterol homeostasis in Cryptococcus neoformans. In this study, we observed phenotypes in other strains of Cryptococcus species by constructing hob1Δ and sre1Δ mutants to confirm whether the functions of both genes are conserved in most serotypes. As a result, hob1Δ showed no noticeable phenotype under treatment of antifungal drugs and most environmental stresses in R265 (C. gattii) and XL280 (C. neoformans), suggesting that Hob1 is related to sterol regulation only in H99 (serotype A). On the other hand, the function of Sre1 was found to be conserved in most serotypes. Furthermore, mating experiment of hob1Δ or sre1Δ showed dramatic defects in serotype A (H99) and D (XL280). It revealed that Hob1 and Sre1 related to mating ability in Cryptococcus species, especially cell fusion efficiency. In conclusion, HOB1 and SRE1 play crucial role in regulating sterol-homeostasis and differentiation in C. neoformans, moreover, Hob1 is specific gene in Cryptococcus neoformans. It suggests that Hob1 is considered as potent factor-targeted new safety antifungal drug.

Keywords: cryptococcus neoformans, Hob1, Sre1, sterol regulatory element binding proteins

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Authors: Xu Rumin, Chen Jianyi, Yue Ti, Wang Yaan

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With the rapid development of subsea oil and gas exploitation, the demand for the related underwater process equipment is increasing fast. In order to reduce the energy consuming, people tend to separate the gas and oil phase directly on the seabed. Accordingly, an advanced separator is needed. In this paper, the pressure drop of a new type of separator named Gas Liquid Cylindrical Cyclone (GLCC) which is used in the subsea system is investigated by both experiments and numerical simulation. In the experiments, the single phase flow and gas-liquid two phase flow in GLCC were tested. For the simulation, the performance of GLCC under both laboratory and industrial conditions was calculated. The Eulerian model was implemented to describe the mixture flow field in the GLCC under experimental conditions and industrial oil-natural gas conditions. Furthermore, a relationship among Euler number (Eu), Reynolds number (Re), and Froude number (Fr) is generated according to similarity analysis and simulation data, which can present the GLCC separation performance of pressure drop. These results can give reference to the design and application of GLCC in deep sea.

Keywords: dimensionless analysis, gas-liquid cylindrical cyclone, numerical simulation, pressure drop

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Authors: Imene Atek, Abed M. Affoune, Hubert Girault, Pekka Peljo

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Due to the need for a rigorous mathematical model that can help to estimate kinetic properties for soluble-insoluble systems, through voltammetric experiments, a Nicholson Semi Analytical Approach was used in this work for modeling and prediction of theoretical linear sweep voltammetry responses for reversible, quasi reversible or irreversible electron transfer reactions. The redox system of interest is a one-step metal electrodeposition process. A rigorous analysis of simulated linear scan voltammetric responses following variation of dimensionless factors, the rate constant and charge transfer coefficients in a broad range was studied and presented in the form of the so called kinetic zones diagrams. These kinetic diagrams were divided into three kinetics zones. Interpreting these zones leads to empirical mathematical models which can allow the experimenter to determine electrodeposition reactions kinetics whatever the degree of reversibility. The validity of the obtained results was tested and an excellent experiment–theory agreement has been showed.

Keywords: electrodeposition, kinetics diagrams, modeling, voltammetry

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Authors: Stephen Orimoloye, Jose Horrillo-Caraballo, Harshinie Karunarathna, Dominic E. Reeve

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Prediction of wave overtopping is an essential component of coastal seawall designing and management. Not only that excessive overtopping is reported for impermeable seawalls under bimodal waves, but overtopping is also showing a high sensitivity to the peakedness of the random wave propagation patterns. In the present study, we present a comprehensive analysis of the effects of peakedness of bimodal wave patterns of the overtopping of sloping seawalls. An energy-conserved bimodal spectrum with four different spectra peak periods and swell percentages was applied to estimate wave overtopping in both numerical and experimental flumes. Results of incident surface elevations and bimodal spectra were accurately captured across the flume domain using sets of well-positioned resistant-type wave gauges. Peakedness characteristics of the wave patterns were extracted to derive a relationship between the non-dimensional overtopping and the peakedness across the wave groups in the wave series. The full paper will briefly describe the development of the spectrum and present a comprehensive results analysis leading to the derivation of the relationship between dimensionless overtopping and peakedness of bimodal waves.

Keywords: wave overtopping, peakedness, bimodal waves, swell percentages

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Authors: O. Rahli, N. Mimouni, R. Bennacer, K. Bouhadef

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This numerical study investigates the travelling wave’s appearance and the behavior of Poiseuille-Rayleigh-Benard (PRB) flow induced in 3D thermosolutale mixed convection (TSMC) in horizontal rectangular channels. The governing equations are discretized by using a control volume method with third order Quick scheme in approximating the advection terms. Simpler algorithm is used to handle coupling between the momentum and continuity equations. To avoid the excessively high computer time, full approximation storage (FAS) with full multigrid (FMG) method is used to solve the problem. For a broad range of dimensionless controlling parameters, the contribution of this work is to analyzing the flow regimes of the steady longitudinal thermoconvective rolls (noted R//) for both thermal and mass transfer (TSMC). The transition from the opposed volume forces to cooperating ones, considerably affects the birth and the development of the longitudinal rolls. The heat and mass transfers distribution are also examined.

Keywords: heat and mass transfer, mixed convection, poiseuille-rayleigh-benard flow, rectangular duct

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Authors: Jiya Mohammed, Ibrahim Ismail Giwa

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Unsteady squeezing flow of a viscous fluid between parallel plates is considered. The two plates are considered to be approaching each other symmetrically, causing the squeezing flow. Two-dimensional rectangular Cartesian coordinate is considered. The Navier-Stokes equation was reduced using similarity transformation to a single fourth order non-linear ordinary differential equation. The energy equation was transformed to a second order coupled differential equation. We obtained solution to the resulting ordinary differential equations via Homotopy Perturbation Method (HPM). HPM deforms a differential problem into a set of problem that are easier to solve and it produces analytic approximate expression in the form of an infinite power series by using only sixth and fifth terms for the velocity and temperature respectively. The results reveal that the proposed method is very effective and simple. Comparisons among present and existing solutions were provided and it is shown that the proposed method is in good agreement with Variation of Parameter Method (VPM). The effects of appropriate dimensionless parameters on the velocity profiles and temperature field are demonstrated with the aid of comprehensive graphs and tables.

Keywords: coupled differential equation, Homotopy Perturbation Method, plates, squeezing flow

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Authors: A. U. Haque, W. Asrar, A. A Omar, E. Sulaeman, J. S. M. Ali

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Buoyancy force applied on deformable symmetric bodies can be estimated by using Archimedes Principle. Such bodies like ellipsoidal bodies have high volume to surface ratio and are isometrically scaled for mass, length, area and volume to follow square cube law. For scaling up such bodies, it is worthwhile to find out the scaling relationship between the other physical quantities that represent thermodynamic, structural and inertial response etc. So, dimensionless similarities to find an allometric scale can be developed by using Bukingham π theorem which utilizes physical dimensions of important parameters. Base on this fact, physical dependencies of buoyancy system are reviewed to find the set of physical variables for deformable bodies of revolution filled with expandable gas like helium. Due to change in atmospheric conditions, this gas changes its volume and this change can effect the stability of elongated bodies on the ground as well as in te air. Special emphasis was given on the existing similarity parameters which can be used in the design of experiments of such bodies whose shape is affected by the external force like a drag, surface tension and kinetic loads acting on the surface. All these similarity criteria are based on non-dimensionalization, which also needs to be consider for scaling up such bodies.

Keywords: Bukhigham pi theorem, similitude, scaling, buoyancy

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Authors: Fadia Gafri, Kathryn Mckintosh, Louise Young, Alan Harvey, Simon Mackay, Andrew Paul, Robin Plevin

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Nuclear factor-kappa B (NF-κB) is a ubiquitous transcription factor found originally to play a key role in regulating inflammation. However considerable evidence links this pathway to the suppression of apoptosis, cellular transformation, proliferation and invasion (Aggarwal et al., 2006). Moreover, recent studies have also linked inflammation to cancer progression making NF-κB overall a promising therapeutic target for drug discovery (Dobrovolskaia & Kozlov, 2005). In this study we examined the effect of the natural product canthin-6-one (SU182) as part of a CRUK small molecule drug discovery programme for effects upon the NF-κB pathway. Initial studies demonstrated that SU182 was found to have good potency against the inhibitory kappa B kinases (IKKs) at 30M in vitro. However, at concentrations up to 30M, SU182 had no effect upon TNFα stimulated loss in cellular IκBα or p65 phosphorylation in the keratinocyte cell line NCTC2544. Nevertheless, 30M SU182 reduced TNF-α / PMA-induced NF-κB-linked luciferase reporter activity to (22.9 ± 5%) and (34.6± 3 %, P<0.001) respectively, suggesting an action downstream of IKK signalling. Indeed, SU182 neither decreased NF-κB-DNA binding as assayed by EMSA nor prevented the translocation of p65 (NF-κB) to the nucleus assessed by immunofluorescence and subcellular fractionation. In addition to the inhibition of transcriptional activity of TNFα-induced NF-κB reporter activity SU182 significantly reduced PMA-induced AP-1-linked luciferase reporter activity to about (48± 9% at 30M, P<0.001) . This mode of inhibition was not sufficient to prevent the activation of NF-κB dependent induction of other proteins such as COX-2 and iNOS, or activated MAP kinases (p38, JNK and ERK1/2) in LPS stimulated RAW 264.7 macrophages. Taken together these data indicate the potential for SU182 to interfere with the transcription factors NF-κB and AP-1 at transcriptional level. However, no potential anti-inflammatory effect was indicated, further investigation for other NF-κB dependent proteins linked to survival are also required to identify the exact mechanism of action.

Keywords: Canthin-6-one, NF-κB, AP-1, phosphorylation, Nuclear translocation, DNA-binding activity, inflammatory proteins.

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Authors: A. Gilewska, J. Masternak, K. Kazimierczuk, L. Turlej, J. Wietrzyk, B. Barszcz

Abstract:

Platinum-based drugs are now widely used as chemotherapeutic agents. However the platinum complexes show the toxic side-effects: i) the development of platinum resistance; ii) the occurrence of severe side effects, such as nephro-, neuro- and ototoxicity; iii) the high toxicity towards human fibroblast. Therefore the development of new anticancer drugs containing different transition-metal ions, for example, ruthenium, rhodium, iridium is a valid strategy in cancer treatment. In this paper, we reported the synthesis, spectroscopic, structural and biological properties of complexes of ruthenium, rhodium, and iridium containing N,N-chelating ligand (2,2’-bisimidazole). These complexes were characterized by elemental analysis, UV-Vis and IR spectroscopy, X-ray diffraction analysis. These complexes exhibit a typical pseudotetrahedral three-legged piano-stool geometry, in which the aromatic arene ring forms the seat of the piano-stool, while the bidentate 2,2’-bisimidazole (ligand) and the one chlorido ligand form the three legs of the stool. The spectroscopy data (IR, UV-Vis) and elemental analysis correlate very well with molecular structures. Moreover, the cytotoxic activity of the complexes was carried out on human cancer cell lines: LoVo (colorectal adenoma), MV-4-11 (myelomonocytic leukaemia), MCF-7 (breast adenocarcinoma) and normal healthy mouse fibroblast BALB/3T3 cell lines. To predict a binding mode, a potential interaction of metal complexes with calf thymus DNA (CT-DNA) and protein (BSA) has been explored using UV absorption and circular dichroism (CD). It is interesting to note that the investigated complexes show no cytotoxic effect towards the normal BALB/3T3 cell line, compared to cisplatin, which IC₅₀ values was determined as 2.20 µM. Importantly, Ru(II) displayed the highest activity against HL-60 (IC₅₀ 4.35 µM). The biological studies (UV-Vis and circular dichroism) suggest that arene-complexes could interact with calf thymus DNA probably via an outside binding mode and interact with protein (BSA).

Keywords: ruthenium(II) complex, rhodium(III) complex, iridium(III) complex, biological activity

Procedia PDF Downloads 111

Authors: Themistoklis Tzimas

Abstract:

The proposed paper focuses on a triangular relationship, between human security, human development and responsibility to rebuild. This relationship constitutes the innovative contribution to the debate about human security. Human security constitutes a generic and legally binding notion, which orientates from an integrated approach the UN Charter principles and of the collective security system. Such an approach brings at the forefront of international law and of international relations not only states but non- state actors as well. Several doctrines attempt to implement the fore-mentioned approach among which the Responsibility to Protect- hereinafter R2P- doctrine and its aspect of Responsibility to Rebuild- hereinafter R2R. In this sense, R2P in general and R2R are supposed to be guided by human security imperatives. Human security because of its human- centered approach encompasses as an integral part of it, human development. Human development constitutes part of the backbone of human security, since it deals with the social and economic root- causes of the threats, which human security attempts to confront. In this sense, doctrines which orientate from human security, such as R2P and its R2R aspect should also take into account human development imperatives, in order to improve their efficiency. On the contrary though, R2R is more often linked with market- orientated policies, which are often imposed under transitional authorities, regardless of local needs. The implementation of such policies can be identified as a cause for striking failures in the framework of R2R. In addition it is a misinterpretation of the essence of human security and subsequently of R2P as well. The findings of the article, on the basis of the fore-mentioned argument is that a change must take place from a market- orientated misinterpretation of R2R to an approach attempting to implement human development doctrines, since the latter lie at the heart of human security and can be proven more effective in dealing with the root- causes of conflicts. Methodologically, the article begins with an examination of human security and of its binding nature on the basis of its orientation from the UN Charter. It also examines its significance in the framework of the collective security system. Then, follows the analysis of why and how human development constitutes an integral part of human security. At the next part it is proven that R2P in general and R2R more specifically constitute or should constitute an attempt to implement human security doctrines within the collective security system. Having built this triangular relationship it is argued that human development is proven to be the most suitable notion, so that the spirit of human security and the scopes of R2P are successfully implemented.

Keywords: human security, un charter, responsibility to protect, responsibility to rebuild, human development

Procedia PDF Downloads 258

Authors: Luis F. Garcia, Julian E. Jaramillo, Jorge L. Chacón

Abstract:

Colombia is a country where the benefits of wind power industry are barely used because of the geography in some areas does not allow the implementation of onshore horizontal axis wind turbines. Furthermore, exist rural areas without access to the electrical grid. Therefore, there is currently a deficit of energy supply in some towns. This research took place in one of those areas (i.e. Chicamocha Canyon-Santander) where the answer to the energy supply problems could be the use of vertical axis wind turbines, which can be used for turbulent flows. Hence, one task of this research is the analysis of the wind resources in the Chicamocha Canyon in order to implement the wind energy. The wind turbines must be designed in such a way that the blades take good advantage of the wind resources in the area of interest. Consequently, in the current research the analysis of two different airfoils (i.e. NACA0018 and DU 06-W-200) through a 2D CFD simulation is carried out by means of a free-software (OpenFOAM). Predicted results using the “Spalart-Allmaras” turbulence model are similar to the wind tunnel data published in the literature. Moreover, global parameters such as dimensionless lift and drag coefficients were calculated. Finally, this research encourages VAWT studies under wind turbulent flows in order to achieve the best use of natural resources in Colombia.

Keywords: airfoil, wind turbine, turbulence modelling, Chicamocha, CFD

Procedia PDF Downloads 466

Authors: Axel Prettl

Abstract:

This paper provides an overview of the different CFC rule settings in the OECD and 22 additional countries for the years 2004 to 2014 and compares them. In order to do so, it gives a summary of law amendments for every country, provides a comparison and afterwards all CFC rules are rated in their ”power of anti-avoidance” over time. For that rating of CFC rules, the largest common denominator of rule characteristics is used to keep it as abstract as necessary and possible. The paper points out that the CFC rules in the considered countries are very different in their specifications and they reach from very strict to very low binding. All in all these rules get more and more common and important; more countries implement a CFC legislation and the strictness of most of them rises over time.

Keywords: CFC rules, international taxation, corporate taxation, country comparison

Procedia PDF Downloads 289

Authors: E. Kilicay, Z. Karahaliloglu, B. Hazer, E. B. Denkbas

Abstract:

In this study, we have prepared concanavaline A (ConA) functionalized curcumin (CUR) loaded PHBHHx (poly(3-hydroxybutyrate-co-3-hydroxyhexanoate)) nanoparticles as a novel and efficient drug delivery system. CUR is a promising anticancer agent for various cancer types. The aim of this study was to evaluate therapeutic potential of curcumin loaded PHBHHx nanoparticles (CUR-NPs) and concanavaline A conjugated curcumin loaded NPs (ConA-CUR NPs) for ovarian cancer treatment. ConA was covalently connected to the carboxylic group of nanoparticles by EDC/NHS activation method. In the ligand attachment experiment, the binding capacity of ConA on the surface of NPs was found about 90%. Scanning electron microscopy (SEM) and atomic force microscopy (AFM) analysis showed that the prepared nanoparticles were smooth and spherical in shape. The size and zeta potential of prepared NPs were about 228±5 nm and −21.3 mV respectively. ConA-CUR NPs were characterized by FT-IR spectroscopy which confirmed the existence of CUR and ConA in the nanoparticles. The entrapment and loading efficiencies of different polymer/drug weight ratios, 1/0.125 PHBHHx/CUR= 1.25CUR-NPs; 1/0.25 PHBHHx/CUR= 2.5CUR-NPs; 1/0.5 PHBHHx/CUR= 5CUR-NPs, ConA-1.25CUR NPs, ConA-2.5CUR NPs and ConA-5CUR NPs were found to be ≈ 68%-16.8%; 55%-17.7 %; 45%-33.6%; 70%-15.7%; 60%-17%; 51%-30.2% respectively. In vitro drug release showed that the sustained release of curcumin was observed from CUR-NPs and ConA-CUR NPs over a period of 19 days. After binding of ConA, the release rate was slightly increased due to the migration of curcumin to the surface of the nanoparticles and the matrix integrities was decreased because of the conjugation reaction. This functionalized nanoparticles demonstrated high drug loading capacity, sustained drug release profile, and high and long term anticancer efficacy in human cancer cell lines. Anticancer activity of ConA-CUR NPs was proved by MTT assay and reconfirmed by apoptosis and necrosis assay. The anticancer activity of ConA-CUR NPs was measured in ovarian cancer cells (SKOV-3) and the results revealed that the ConA-CUR NPs had better tumor cells decline activity than free curcumin. The nacked nanoparticles have no cytotoxicity against human ovarian carcinoma cells. Thus the developed functionalized nanoformulation could be a promising candidate in cancer therapy.

Keywords: curcumin, curcumin-PHBHHx nanoparticles, concanavalin A, concanavalin A-curcumin PHBHHx nanoparticles, PHBHHx nanoparticles, ovarian cancer cell

Procedia PDF Downloads 379

Authors: Ramy H. Mohammed

Abstract:

In heat sinks, the flow within the core exhibits separation and hence does not lend itself to simple analytical boundary layer or duct flow analysis of the wall friction. In this paper, I present some findings from an experimental and numerical study aimed to obtain physical insight into the influence of the presence of the shield and its position on the hydraulic and thermal performance of square pin fin heat sink without top by-pass. The variations of the Nusselt number and friction factor are obtained under varied parameters, such as the Reynolds number and the shield position. The numerical code is validated by comparing the numerical results with the available experimental data. It is shown that, there is a good agreement between the temperature predictions based on the model and the experimental data. Results show that, as the presence of the shield, the heat transfer of fin array is enhanced and the flow resistance increased. The surface temperature distribution of the heat sink base is more uniform when the dimensionless shield position equals to 1/3 or 2/3. The comprehensive performance evaluation approach based on identical pumping power criteria is adopted and shows that the optimum shield position is at x/l=0.43 where energy is saved.

Keywords: shield, fin array, performance evaluation, heat transfer, energy

Procedia PDF Downloads 287

Authors: Jihane Abdessadak, Hicham Achelhi, Kamal Reklaoui

Abstract:

For any company or organization, change must be natural and binding in order to evolve its business, protect its durability and remain competitive. "Adapt or disappear". But how often managers, leaders or employees develop astonishing ideas that could improve several aspects of the organization and the feedback is less that encouraging and people give unrealistic judgments just to escape change. In this paper, we are going to discuss what we do know about change and resistance to change and what we can do to tame this phenomenon and, above all, the main steps that can follow an idea man in the delicate and decisive implementation of innovations.

Keywords: innovation, change, resistance to change/innovation, barriers to innovation, levers of innovation

Procedia PDF Downloads 279