Search results for: binding stability
Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 3984

Search results for: binding stability

3774 Estimation of Synchronous Machine Synchronizing and Damping Torque Coefficients

Authors: Khaled M. EL-Naggar

Abstract:

Synchronizing and damping torque coefficients of a synchronous machine can give a quite clear picture for machine behavior during transients. These coefficients are used as a power system transient stability measurement. In this paper, a crow search optimization algorithm is presented and implemented to study the power system stability during transients. The algorithm makes use of the machine responses to perform the stability study in time domain. The problem is formulated as a dynamic estimation problem. An objective function that minimizes the error square in the estimated coefficients is designed. The method is tested using practical system with different study cases. Results are reported and a thorough discussion is presented. The study illustrates that the proposed method can estimate the stability coefficients for the critical stable cases where other methods may fail. The tests proved that the proposed tool is an accurate and reliable tool for estimating the machine coefficients for assessment of power system stability.

Keywords: optimization, estimation, synchronous, machine, crow search

Procedia PDF Downloads 118
3773 Interaction of Phytochemicals Present in Green Tea, Honey and Cinnamon to Human Melanocortin 4 Receptor

Authors: Chinmayee Choudhury

Abstract:

Human Melanocortin 4 Receptor (HMC4R) is one of the most potential drug targets for the treatment of obesity which controls the appetite. A deletion of the residues 88-92 in HMC4R is sometimes the cause of severe obesity in the humans. In this study, two homology models are constructed for the normal as well as mutated HMC4Rs and some phytochemicals present in Green Tea, Honey and Cinnamon have been docked to them to study their differential binding to the normal and mutated HMC4R as compared to the natural agonist α- MSH. Two homology models have been constructed for the normal as well as mutated HMC4Rs using the Modeller9v7. Some of the phytochemicals present in Green Tea, Honey, and Cinnamon, which have appetite suppressant activities are constructed, minimized and docked to these normal and mutated HMC4R models using ArgusLab 4.0.1. The mode of binding of the phytochemicals with the Normal and Mutated HMC4Rs have been compared. Further, the mode of binding of these phytochemicals with that of the natural agonist α- Melanocyte Stimulating Hormone(α-MSH) to both normal and mutated HMC4Rs have also been studied. It is observed that the phytochemicals Kaempherol, Epigallocatechin-3-gallate (EGCG) present in Green Tea and Honey, Isorhamnetin, Chlorogenic acid, Chrysin, Galangin, Pinocambrin present in Honey, Cinnamaldehyde, Cinnamyl acetate and Cinnamyl alcohol present in Cinnamon have capacity to form more stable complexes with the Mutated HMC4R as compared to α- MSH. So they may be potential agonists of HMC4R to suppress the appetite.

Keywords: HMC4R, α-MSH, docking, photochemical, appetite suppressant, homology modelling

Procedia PDF Downloads 172
3772 Highly Specific DNA-Aptamer-Based Electrochemical Biosensor for Mercury (II) and Lead (II) Ions Detection in Water Samples

Authors: H. Abu-Ali, A. Nabok, T. Smith

Abstract:

Aptamers are single-strand of DNA or RNA nucleotides sequence which is designed in vitro using selection process known as SELEX (systematic evolution of ligands by exponential enrichment) were developed for the selective detection of many toxic materials. In this work, we have developed an electrochemical biosensor for highly selective and sensitive detection of Hg2+ and Pb2+ using a specific aptamer probe (SAP) labelled with ferrocene (or methylene blue) in (5′) end and the thiol group at its (3′) termini, respectively. The SAP has a specific coil structure that matching with G-G for Pb2+ and T-T for Hg2+ interaction binding nucleotides ions, respectively. Aptamers were immobilized onto surface of screen-printed gold electrodes via SH groups; then the cyclic voltammograms were recorded in binding buffer with the addition of the above metal salts in different concentrations. The resulted values of anode current increase upon binding heavy metal ions to aptamers and analyte due to the presence of electrochemically active probe, i.e. ferrocene or methylene blue group. The correlation between the anodic current values and the concentrations of Hg2+ and Pb2+ ions has been established in this work. To the best of our knowledge, this is the first example of using a specific DNA aptamers for electrochemical detection of heavy metals. Each increase in concentration of 0.1 μM results in an increase in the anode current value by simple DC electrochemical test i.e (Cyclic Voltammetry), thus providing an easy way of determining Hg2+ and Pb2+concentration.

Keywords: aptamer, based, biosensor, DNA, electrochemical, highly, specific

Procedia PDF Downloads 139
3771 DNA Fragmentation and Apoptosis in Human Colorectal Cancer Cell Lines by Sesamum indicum Dried Seeds

Authors: Mohd Farooq Naqshbandi

Abstract:

The four fractions of aqueous extract of Sesame Seeds (Sesamum indicum L.) were studied for invitro DNA fragmentation, cell migration, and cellular apoptosis on SW480 and HTC116 human colorectal cancer cell lines. The seeds of Sesamum indicum were extracted with six solvents, including Methanol, Ethanol, Aqueous, Chloroform, Acetonitrile, and Hexane. The aqueous extract (IC₅₀ value 154 µg/ml) was found to be the most active in terms of cytotoxicity with SW480 human colorectal cancer cell lines. Further fractionation of this aqueous extract on flash chromatography gave four fractions. These four fractions were studied for anticancer and DNA binding studies. Cell viability was assessed by colorimetric assay (MTT). IC₅₀ values for all these four fractions ranged from 137 to 548 µg/mL for the HTC116 cancer cell line and 141 to 402 µg/mL for the SW480 cancer cell line. The four fractions showed good anticancer and DNA binding properties. The DNA binding constants ranged from 10.4 ×10⁴ 5 to 28.7 ×10⁴, showing good interactions with DNA. The DNA binding interactions were due to intercalative and π-π electron forces. The results indicate that aqueous extract fractions of sesame showed inhibition of cell migration of SW480 and HTC116 human colorectal cancer cell lines and induced DNA fragmentation and apoptosis. This was demonstrated by calculating the low wound closure percentage in cells treated with these fractions as compared to the control (80%). Morphological features of nuclei of cells treated with fractions revealed chromatin compression, nuclear shrinkage, and apoptotic body formation, which indicate cell death by apoptosis. The flow cytometer of fraction-treated cells of SW480 and HTC116 human colorectal cancer cell lines revealed death due to apoptosis. The results of the study indicate that aqueous extract of sesame seeds may be used to treat colorectal cancer.

Keywords: Sesamum indicum, cell migration inhibition, apoptosis induction, anticancer activity, colorectal cancer

Procedia PDF Downloads 66
3770 Development of selective human matrix metalloproteinases-9 (hMMP-9) inhibitors as potent diabetic wound healing agents

Authors: Geetakshi Arora, Danish Malhotra

Abstract:

Diabetic wounds are serious health issues and often fail to heal, leading to limb amputation that makes the life of the patient miserable. Delayed wound healing has been characterized by an increase in matrix metalloproteinase-9 (MMP-9). Thus research throughout the world has been going on to develop selective MMP-9 inhibitors for aiding diabetic wound healing. Bioactive constituents from natural sources always served as potential leads in drug development with high rates of success. Considering the need for novel selective MMP-9 inhibitors and the importance of natural bioactive compounds in drug development, we have screened a library of bioactive constituents from plant sources that were effective in diabetic wound healing on human MMP-9 (hMMP-9) using molecular docking studies. Screened constituents are ranked according to their dock score, ∆G value (binding affinity), and Ligand efficiency evaluated from FleXX docking and Hyde scoring modules available with drug designing platform LeadIT. Rhamnocitrin showed the highest correlation between dock score, ∆G value (binding affinity), and Ligand efficiency was further explored for binding interactions with hMMP-9. The overall study suggest that Rhamnocitrin is sufficiently decorated with both hydrophilic and hydrophobic substitutions that perfectly block hMMP-9 and act as a potential lead in the design and development of selective hMMP-9 inhibitors.

Keywords: MMP-9, diabetic wound, molecular docking, phytoconstituents

Procedia PDF Downloads 107
3769 Condition for Plasma Instability and Stability Approaches

Authors: Ratna Sen

Abstract:

As due to very high temperature of Plasma it is very difficult to confine it for sufficient time so that nuclear fusion reactions to take place, As we know Plasma escapes faster than the binary collision rates. We studied the ball analogy and the ‘energy principle’ and calculated the total potential energy for the whole Plasma. If δ ⃗w is negative, that is decrease in potential energy then the plasma will be unstable. We also discussed different approaches of stability analysis such as Nyquist Method, MHD approximation and Vlasov approach of plasma stability. So that by using magnetic field configurations we can able to create a stable Plasma in Tokamak for generating energy for future generations.

Keywords: jello, magnetic field configuration, MHD approximation, energy principle

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3768 Novel Aminoglycosides to Target Resistant Pathogens

Authors: Nihar Ranjan, Derrick Watkins, Dev P. Arya

Abstract:

Current methods in the study of antibiotic activity of ribosome targeted antibiotics are dependent on cell based bacterial inhibition assays or various forms of ribosomal binding assays. These assays are typically independent of each other and little direct correlation between the ribosomal binding and bacterial inhibition is established with the complementary assay. We have developed novel high-throughput capable assays for ribosome targeted drug discovery. One such assay examines the compounds ability to bind to a model ribosomal RNA A-site. We have also coupled this assay to other functional orthogonal assays. Such analysis can provide valuable understanding of the relationships between two complementary drug screening methods and could be used as standard analysis to correlate the affinity of a compound for its target and the effect the compound has on a cell.

Keywords: bacterial resistance, aminoglycosides, screening, drugs

Procedia PDF Downloads 345
3767 The Nonlinear Dynamic Response of a Rotor System Supported by Hydrodynamic Journal Bearings

Authors: Amira Amamou, Mnaouar Chouchane

Abstract:

This paper investigates the bifurcation and nonlinear behavior of two degrees of freedom model of a symmetrical balanced rigid rotor supported by two identical journal bearings. The fluid film hydrodynamic reactions are modeled by applying both the short and the long bearing approximation and using half Sommerfeld solution. A numerical integration of equations of the journal centre motion is presented to predict the presence and the size of stable or unstable limit cycles in the neighborhood of the stability critical speed. For their stability margins, a continuation method based on the predictor-corrector mechanism is used. The numerical results of responses show that stability and bifurcation behaviors of periodic motions depend strongly on bearing parameters and its dynamic characteristics.

Keywords: hydrodynamic journal bearing, nonlinear stability, continuation method, bifurcations

Procedia PDF Downloads 386
3766 Effect of Retained Austenite Stability in Corrosion Mechanism of Dual Phase High Carbon Steel

Authors: W. Handoko, F. Pahlevani, V. Sahajwalla

Abstract:

Dual-phase high carbon steels (DHCS) are commonly known for their improved strength, hardness, and abrasive resistance properties due to co-presence of retained austenite and martensite at the same time. Retained austenite is a meta-stable phase at room temperature, and stability of this phase governs the response of DHCS at different conditions. This research paper studies the effect of RA stability on corrosion behaviour of high carbon steels after they have been immersed into 1.0 M NaCl solution for various times. For this purpose, two different steels with different RA stabilities have been investigated. The surface morphology of the samples before and after corrosion attack was observed by secondary electron microscopy (SEM) and atomic force microscopy (AFM), along with the weight loss and Vickers hardness analysis. Microstructural investigations proved the preferential attack to retained austenite phase during corrosion. Hence, increase in the stability of retained austenite in dual-phase steels led to decreasing the weight loss rate.

Keywords: high carbon steel, austenite stability, atomic force microscopy, corrosion

Procedia PDF Downloads 191
3765 Cannabis Sativa L as Natural Source of Promising Anti-Alzheimer Drug Candidates: A Comprehensive Computational Approach Including Molecular Docking, Molecular Dynamics, Admet and MM-PBSA Studies

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

Abstract:

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, pharmacokinetic and toxicological analysis to evaluate their possible inhibitory effect towards the cholinesterase enzymes. Two phytoconstituents belonging to cannabinoid derivatives were revealed to be promising candidates for Alzheimer 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 interactions 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 spontaneous reaction leading to stable complexes. The conducted investigations have led to great findings that would strongly guide the pharmaceutical industries towards the rational development of potent anti-Alzheimer agents.

Keywords: alzheimer’s disease, molecular docking, cannabis sativa l, cholinesterase inhibitors

Procedia PDF Downloads 49
3764 Magneto-Solutal Convection in Newtonian Fluid Layer with Modulated Gravity

Authors: Om Prakash Keshri, Anand Kumar, Vinod K. Gupta

Abstract:

In the present study, the effect of gravity modulation on the onset of convection in viscous fluid layer under the influence of induced magnetic field, salted from above on the boundaries, has been investigated. Linear and nonlinear stability analysis has been performed. A linear stability analysis is performed to show that the gravity modulation can significantly affect the stability limits of the system. A method based on small amplitude of the modulation is used to compute the critical value of Rayleigh number and wave number. The effect of Smith number, salute Rayleigh number and magnetic Prandtl number on the stability of the system is investigated.

Keywords: viscous fluid, induced magnetic field, gravity modulation, salute convection

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3763 Investigating the Effect of Groundwater Level on Nailing Arrangement in Excavation Stability

Authors: G. Khamooshian, A. Abbasimoshaei

Abstract:

Different methods are used to stabilize the sticks, among which the method of knitting is commonly used. In recent years, the use of nailing for the stability of excavation has been considered much, which is providing sufficient stability and controlling the structural defects of the guardian, also reduces the cost of the operation. In addition, this method is more prominent in deep excavations than other methods. The purpose of this paper is to investigate the effect of groundwater level and soil type on the length and designing of nails. In this paper, analysis and modeling for vertical arena with constant depth and different levels of groundwater have been done. Also, by changing the soil resistance parameters and design of the nails, an optimum arrangement was made and the effect of changes in groundwater level and soil's type on the design of the nails, the maximum axial force mobilized in the nails and the confidence coefficient for the stability of the groove was examined.

Keywords: excavation, soil effects, nailing, hole analyzing

Procedia PDF Downloads 160
3762 Effect of Anion and Amino Functional Group on Resin for Lipase Immobilization with Adsorption-Cross Linking Method

Authors: Heri Hermansyah, Annisa Kurnia, A. Vania Anisya, Adi Surjosatyo, Yopi Sunarya, Rita Arbianti, Tania Surya Utami

Abstract:

Lipase is one of biocatalyst which is applied commercially for the process in industries, such as bioenergy, food, and pharmaceutical industry. Nowadays, biocatalysts are preferred in industries because they work in mild condition, high specificity, and reduce energy consumption (high pressure and temperature). But, the usage of lipase for industry scale is limited by economic reason due to the high price of lipase and difficulty of the separation system. Immobilization of lipase is one of the solutions to maintain the activity of lipase and reduce separation system in the process. Therefore, we conduct a study about lipase immobilization with the adsorption-cross linking method using glutaraldehyde because this method produces high enzyme loading and stability. Lipase is immobilized on different kind of resin with the various functional group. Highest enzyme loading (76.69%) was achieved by lipase immobilized on anion macroporous which have anion functional group (OH). However, highest activity (24,69 U/g support) through olive oil emulsion method was achieved by lipase immobilized on anion macroporous-chitosan which have amino (NH2) and anion (OH-) functional group. In addition, it also success to produce biodiesel until reach yield 50,6% through interesterification reaction and after 4 cycles stable 63.9% relative with initial yield. While for Aspergillus, niger lipase immobilized on anion macroporous-kitosan have unit activity 22,84 U/g resin and yield biodiesel higher than commercial lipase (69,1%) and after 4 cycles stable reach 70.6% relative from initial yield. This shows that optimum functional group on support for immobilization with adsorption-cross linking is the support that contains amino (NH2) and anion (OH-) functional group because they can react with glutaraldehyde and binding with enzyme prevent desorption of lipase from support through binding lipase with a functional group on support.

Keywords: adsorption-cross linking, immobilization, lipase, resin

Procedia PDF Downloads 355
3761 Changes in Postural Stability after Coordination Exercise

Authors: Ivan Struhár, Martin Sebera, Lenka Dovrtělová

Abstract:

The aim of this study was to find out if the special type of exercise with elastic cord can improve the level of postural stability. The exercise programme was conducted twice a week for 3 months. The participants were randomly divided into an experimental group and a control group. The electronic balance board was used for testing of postural stability. All participants trained for 18 hours at the time of experiment without any special form of coordination programme. The experimental group performed 90 minutes plus of coordination exercise. The result showed that differences between pre-test and post-test occurred in the experimental group. It was used the nonparametric Wilcoxon t-test for paired samples (p=0.012; the significance level 95%). We calculated effect size by Cohen´s d. In the experimental group d is 1.96 which indicates a large effect. In the control group d is 0.04 which confirms no significant improvement.

Keywords: balance board, balance training, coordination, stability

Procedia PDF Downloads 374
3760 Power Flow and Modal Analysis of a Power System Including Unified Power Flow Controller

Authors: Djilani Kobibi Youcef Islam, Hadjeri Samir, Djehaf Mohamed Abdeldjalil

Abstract:

The Flexible AC Transmission System (FACTS) technology is a new advanced solution that increases the reliability and provides more flexibility, controllability, and stability of a power system. The Unified Power Flow Controller (UPFC), as the most versatile FACTS device for regulating power flow, is able to control respectively transmission line real power, reactive power, and node voltage. The main purpose of this paper is to analyze the effect of the UPFC on the load flow, the power losses, and the voltage stability using NEPLAN software modules, Newton-Raphson load flow is used for the power flow analysis and the modal analysis is used for the study of the voltage stability. The simulation was carried out on the IEEE 14-bus test system.

Keywords: FACTS, load flow, modal analysis, UPFC, voltage stability

Procedia PDF Downloads 494
3759 Radiation Stability of Pigment ZnO Modified by Nanopowders

Authors: Chundong Li, V. V. Neshchimenko, M. M. Mikhailov

Abstract:

The effect of the modification of ZnO powders by ZrO2, Al2O3, TiO2, SiO2, CeO2 and Y2O3 nanoparticles with a concentration of 1-30 wt % is investigated by diffuse reflectance spectra within the wavelength range 200 to 2500 nm before and after 100 keV proton and electron irradiation. It has been established that the introduction of nanoparticles ZrO2, Al2O3 enhances the optical stability of the pigments under proton irradiation, but reduces it under electron irradiation. Modifying with TiO2, SiO2, CeO2, Y2O3 nanopowders leads to decrease radiation stability in both types of irradiation. Samples modified by 5 wt. % of ZrO2 nanoparticles have the highest stability of optical properties after proton exposure. The degradation of optical properties under electron irradiation is not high for this concentration of nanoparticles. A decrease in the absorption of pigments modified with nanoparticles proton exposure is determined by a decrease in the intensity of bands located in the UV and visible regions. After electron exposure the absorption bands have in the whole spectrum range.

Keywords: irradiation, nanopowders, radiation stability, zinc oxide

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3758 Pharmacokinetics, Dosage Regimen and in Vitro Plasma Protein Binding of Danofloxacin following Intravenous Administration in Adult Buffaloes

Authors: Zahid Manzoor, Shaukat Hussain Munawar, Zahid Iqbal, Imran Ahmad Khan, Abdul Aziz, Hafiz Muhammad Qasim

Abstract:

The present study was aimed to investigate the pharmacokinetics behavior and optimal dosage regimen of danofloxacin in 8 adult healthy buffaloes of local breed (Nili Ravi) following single intravenous administration at the dose of 2.5 mg/kg body weight. Plasma drug concentrations at various time intervals were measured by HPLC method. In vitro plasma protein binding was determined employing the ultrafiltration technique. The distribution and elimination of danofloxacin was rapid, as indicated by the values (Mean±SD) of distribution half-life (t1/2α = 0.25±0.09 hours) and elimination half life (t1/2β = 3.26±0.43 hours), respectively. Volume of distribution at steady state (Vss) was 1.14±0.12 L/kg, displaying its extensive distribution into various body fluids and tissues. The high value of AUC (9.80±2.14 µg/ml.hr) reflected the vast area of the body covered by drug concentration. The mean residence time was noted to be 4.78±0.52 hours. On the basis of pharmacokinetic parameters, a suitable intravenous regimen for danofloxacin in adult buffaloes would be 6.5 mg/kg to be repeated after 12 hours intervals. The present study is the foremost pharmacokinetic study of danofloxacin in the local species which would provide the valueable contribution in the local manufacturing of danofloxacin in Pakistan in future.

Keywords: danofloxacin, pharmacokinetics, plasma protein binding, buffaloes, dosage regimen

Procedia PDF Downloads 585
3757 Effect of Whole Body Vibration on Posture Stability and Planter Pressure in Patients with Diabetic Neuropathy

Authors: Azza M. Atya, Mahmoud M. Nasser

Abstract:

Background/ /Significance: Peripheral neuropathy is one of the long term serious complications of diabetes, which may attribute to postural instability and alteration of planter pressure. Whole body vibration (WBV) is a somatosensory stimulation type of exercise that has been emerged in sport training and rehabilitation of neuromuscular disorders. Purpose: The aim of this study was to investigate the effect of whole Body Vibration on antroposterior (AP), mediolateral (ML) posture stability and planter foot pressure in patients with diabetic neuropathy. Subjects: forty diabetic patients with moderate peripheral neuropathy aged from 35 to 50 years, were randomly assigned to WBV group (n=20) and control group (n=20). Methods and Materials: the WBV intervention consisted of three session weekly for 8 weeks (frequency 20 Hz, peak-to peak displacement 4mm, acceleration 3.5 g). Biodex balance system was used for postural stability assessment and the foot scan plate was used to measure the mean peak pressure under the first and lesser metatarsals. The main Outcome measures were antroposterior stability index (APSI), mediolateral stability index (MLSI), overall stability index (OSI),and mean peak foot pressure. Analyses: Statistical analysis was performed using the SPSS software package (SPSS for Windows Release 18.0). T-test was used to compare between the pre- and post-treatment values between and within groups. Results: For the 40 study participants (18male and 22 females) there were no between-group differences at baseline. At the end of 8 weeks, Subjects in WBV group experienced significant increase in postural stability with a reduction of mean peak of planter foot pressure (P<0.05) compared with the control group. Conclusion: The result suggests that WBV is an effective therapeutic modality for increasing postural stability and reducing planter pressure in patients with diabetic neuropathy.

Keywords: whole body vibration, diabetic neuropathy, posture stability, foot pressure

Procedia PDF Downloads 366
3756 Apoptotic Induction Ability of Harmalol and Its Binding: Biochemical and Biophysical Perspectives

Authors: Kakali Bhadra

Abstract:

Harmalol administration caused remarkable reduction in proliferation of HepG2 cells with GI50 of 14.2 mM, without showing much cytotoxicity in embryonic liver cell line, WRL-68. Data from circular dichroism and differential scanning calorimetric analysis of harmalol-CT DNA complex shows conformational changes with prominent CD perturbation and stabilization of CT DNA by 8 oC. Binding constant and stoichiometry was also calculated using the above biophysical techniques. Further, dose dependent apoptotic induction ability of harmalol was studied in HepG2 cells using different biochemical assays. Generation of ROS, DNA damage, changes in cellular external and ultramorphology, alteration of membrane, formation of comet tail, decreased mitochondrial membrane potential and a significant increase in Sub Go/G1 population made the cancer cell, HepG2, prone to apoptosis. Up regulation of p53 and caspase 3 further indicated the apoptotic role of harmalol.

Keywords: apoptosis, beta carboline alkaloid, comet assay, cytotoxicity, ROS

Procedia PDF Downloads 191
3755 Cannabis Sativa L as Natural Source of Promising Anti-Alzheimer Drug Candidates: A Comprehensive Computational Approach Including Molecular Docking, Molecular Dynamics, ADMET and MM-PBSA Studies

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

Abstract:

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

Procedia PDF Downloads 64
3754 Parametric Study of Underground Opening Stability under Uncertainty Conditions

Authors: Aram Yakoby, Yossef H. Hatzor, Shmulik Pinkert

Abstract:

This work presents an applied engineering method for evaluating the stability of underground openings under conditions of uncertainty. The developed method is demonstrated by a comprehensive parametric study on a case of large-diameter vertical borehole stability analysis, with uncertainties regarding the in-situ stress distribution. To this aim, a safety factor analysis is performed for the stability of both supported and unsupported boreholes. In the analysis, we used analytic geomechanical calculations and advanced numerical modeling to evaluate the estimated stress field. In addition, the work presents the development of a boundary condition for the numerical model that fits the nature of the problem and yields excellent accuracy. The borehole stability analysis is studied in terms of (1) the stress ratio in the vertical and horizontal directions, (2) the mechanical properties and geometry of the support system, and (3) the parametric sensitivity. The method's results are studied in light of a real case study of an underground waste disposal site. The conclusions of this study focus on the developed method for capturing the parametric uncertainty, the definition of critical geological depths, the criteria for implementing structural support, and the effectiveness of further in-situ investigations.

Keywords: borehole stability, in-situ stress, parametric study, factor of safety

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3753 Urban Poor: The Situations and Characteristics of the Problem and Social Welfare Service of Bangkok Metropolis

Authors: Sanchai Ratthanakwan

Abstract:

This research aims to study situations and characteristics of the problems facing the urban poor. The data and information are collected by focus group and in-depth interview leader and members of Four Regions Slum Network, community representatives and the social welfare officer. The research can be concluded that the problems of the urban poor faced with three major problems: Firstly, the shortage of housing and stability issues in housing; secondly, the problem of substandard quality of life; and thirdly, the debt problem. The study found that a solution will be found in two ways: First way is the creation of housing for the urban poor in slums or community intrusion by the state. Second way is the stability in the housing and subsistence provided by the community center called “housing stability”.

Keywords: urban poor, social welfare, Bangkok metropolis, housing stability

Procedia PDF Downloads 402
3752 Computational Simulations on Stability of Model Predictive Control for Linear Discrete-Time Stochastic Systems

Authors: Tomoaki Hashimoto

Abstract:

Model predictive control is a kind of optimal feedback control in which control performance over a finite future is optimized with a performance index that has a moving initial time and a moving terminal time. This paper examines the stability of model predictive control for linear discrete-time systems with additive stochastic disturbances. A sufficient condition for the stability of the closed-loop system with model predictive control is derived by means of a linear matrix inequality. The objective of this paper is to show the results of computational simulations in order to verify the validity of the obtained stability condition.

Keywords: computational simulations, optimal control, predictive control, stochastic systems, discrete-time systems

Procedia PDF Downloads 409
3751 Effects of X and + Tail-Body Configurations on Hydrodynamic Performance and Stability of an Underwater Vehicle

Authors: Kadri Koçer, Sezer Kefeli

Abstract:

This paper proposes a comparison of hydrodynamic performance and stability characteristic for an underwater vehicle which has two type of tail design, namely X and +tail-body configurations. The effects of these configurations on the underwater vehicle’s hydrodynamic performance and maneuvering characteristic will be investigated comprehensively. Hydrodynamic damping coefficients for modeling the motion of the underwater vehicles will be predicted. Additionally, forces and moments due to control surfaces will be compared using computational fluid dynamics methods. In the aviation, the X tail-body configuration is widely used for high maneuverability requirements. However, in the underwater, the + tail-body configuration is more commonly used than the X tail-body configuration for its stability characteristics. Thus it is important to see the effect and differences of the tail designs in the underwater world. For CFD analysis, the incompressible, three-dimensional, and steady Navier-Stokes equations will be used to simulate the flows. Also, k-ε Realizable turbulence model with enhanced wall treatment will be taken. Numerical results is verified with experimental results for verification. The overall goal of this study is to present the advantages and disadvantages of hydrodynamic performance and stability characteristic for X and + tail-body configurations of the underwater vehicle.

Keywords: maneuverability, stability, CFD, tail configuration, hydrodynamic design

Procedia PDF Downloads 156
3750 Introduction of PMMA-Tag to VHH for Improving Recovery and Immobilization Rate of VHHS

Authors: Bongmun Kang, Kagnari Yamakawa, Yoshihisa Hagihara, Yuji Ito, Michimasa Kishimoto, Yoichi Kumada

Abstract:

The PMMA-tag was genetically fused with the C-terminal region of VHH molecules. This antibody, VHH, is known as a single-chain domain, which is devoid of light chains. The PMMA-tag, which could affect the isoelectric point (pI) changeable with a charge of amino acid in VHHs were closely related to the solubility of VHH molecules during refolding. The genetic fusion of PMMA-tag to C-terminal region of VHHs significantly affects the recovery of their soluble protein during refolding by 50 mM TAPS at pH 8.5. It could be refolded with a recovery of more than 95% by dialysis at pH 8.5. A marked difference in the antigen-binding activities in the adsorption state was significantly high in VHH-PM compared to the wild type of VHH. There are approximately 8-fold differences in the antigen-binding activities in the adsorption state between VHH-PM and VHH.

Keywords: VHH, PMMA-tag, isoelectric point, pH, Solubility, refolding, immobilization, ELISA

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3749 Market-Power, Stability, and Risk-Taking: An Analysis Surrounding the Riba-Free Banking

Authors: Louati Salma, Louhichi Awatef, Boujelbene Younes

Abstract:

Analysis of the trade-off between competition and financial stability has been at the center of academic and policy debate for over two decades and especially since the 2007-2008 global financial crises. We use information on 10 OIC countries from 2005 to 2014 to investigate the influence of bank competition on individual bank stability and risk-taking. Alternatively, we explore whether the quality of prudential regulation may affect the nexus between competition and banking stability/risk-taking. We provide a particular attention to the Islamic banking system which principally involves with the Riba-free instruments as compared to the conventional interest-based system. We first run a dynamic panel regression (GMM), and then we apply a panel vector autoregressive (PVAR) methodology to compare both banking business models.

Keywords: Lerner index, Islamic banks, non-performing loans, prudential regulations, z-score

Procedia PDF Downloads 276
3748 Stability of Hybrid Stochastic Systems

Authors: Manlika Ratchagit

Abstract:

This paper is concerned with robust mean square stability of uncertain stochastic switched discrete time-delay systems. The system to be considered is subject to interval time-varying delays, which allows the delay to be a fast time-varying function and the lower bound is not restricted to zero. Based on the discrete Lyapunov functional, a switching rule for the robust mean square stability for the uncertain stochastic discrete time-delay system is designed via linear matrix inequalities. Finally, some examples are exploited to illustrate the effectiveness of the proposed schemes.

Keywords: robust mean square stability, discrete-time stochastic systems, hybrid systems, interval time-varying delays, Lyapunov functional, linear matrix inequalities

Procedia PDF Downloads 466
3747 Matric Suction Effects on Behavior of Unsaturated Soil Slope

Authors: Mohsen Mousivand, Hesam Aminpour

Abstract:

Soil slopes are usually located above the groundwater level that are largely unsaturated. It is possible that unsaturated soil of slope has expanded or collapsed as a result of wetting by rain or other factor that this type of soil behavior can cause serious problems including human and financial damage. The main factor causing this difference in behavior of saturated and unsaturated state of soil is matric suction that is created by interface of the soil and water in the soil pores. So far theoretical studies show that matric suction has important effect on the mechanical behavior of soil although the impact of this factor on slope stability has not been studied. This paper presents a numerical study of effect of matric suction on slope stability. The results of the study indicate that safety factor and stability of soil slope increase due to an increasing of matric suction and in view of matric suction leads to more accurate results and safety factor.

Keywords: slope, unsaturated soil, matric suction, stability

Procedia PDF Downloads 311
3746 The Stability and Performances of Terminalia Catappa L. Dye-Sensitized Solar Cell

Authors: A. O. Boyo, A. T. Akinwunmi

Abstract:

The effect of extracting solvent and adjustment of pHs on the stability of Terminalia catappa L. dye-sensitized solar cell was investigated. We introduced ZnO as an alternative to TiO2 in the dye sensitized solar cells (DSSCs) due to its band gap similar to TiO2, higher electron mobility, and flexible procedures of preparations. Dye-sensitized solar cells (DSSCs) based on Terminalia catappa L. was extracted in water (A), ethanol (B) and the mixture of ethanol and water in the ratio 1:1by volume (C). The best performance Solar cells sensitized was from extracts A and achieved up to Jsc 1.51 mAcm−2, Voc 0.75V, FF 0.88 and η 0.63%. We notice that as pHs decreases there is the increase in DSSC efficiency. There is Long period stability in efficiency of the cells prepared using A than in C and a fair stability in efficiency of B cell. The results obtained with extracts B and C confirmed that Ethanol with water could not be considered as a suitable solvent for the extraction of natural dye.

Keywords: zinc oxide, dye-sensitized solar cell, terminalia catappa L., TiO2

Procedia PDF Downloads 385
3745 New Results on Stability of Hybrid Stochastic Systems

Authors: Manlika Rajchakit

Abstract:

This paper is concerned with robust mean square stability of uncertain stochastic switched discrete time-delay systems. The system to be considered is subject to interval time-varying delays, which allows the delay to be a fast time-varying function and the lower bound is not restricted to zero. Based on the discrete Lyapunov functional, a switching rule for the robust mean square stability for the uncertain stochastic discrete time-delay system is designed via linear matrix inequalities. Finally, some examples are exploited to illustrate the effectiveness of the proposed schemes.

Keywords: robust mean square stability, discrete-time stochastic systems, hybrid systems, interval time-varying delays, lyapunov functional, linear matrix inequalities

Procedia PDF Downloads 410