Displaying publications 41 - 60 of 604 in total

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  1. The influence of experimental silane primers on dentin bond strength and morphology: a laboratory and finite element analysis study
    Mustafa AA, Matinlinna JP, Saidin S, Kadir MR
    J Prosthet Dent, 2014 Dec;112(6):1498-506.
    PMID: 24993375 DOI: 10.1016/j.prosdent.2014.05.011
    STATEMENT OF PROBLEM: The inconsistency of dentin bonding affects retention and microleakage.

    PURPOSE: The purpose of this laboratory and finite element analysis study was to investigate the effects on the formation of a hybrid layer of an experimental silane coupling agent containing primer solutions composed of different percentages of hydroxyethyl methacrylate.

    MATERIAL AND METHODS: A total of 125 sound human premolars were restored in vitro. Simple class I cavities were formed on each tooth, followed by the application of different compositions of experimental silane primers (0%, 5%, 25%, and 50% of hydroxyethyl methacrylate), bonding agents, and dental composite resins. Bond strength tests and scanning electron microscopy analyses were performed. The laboratory experimental results were validated with finite element analysis to determine the pattern of stress distribution. Simulations were conducted by placing the restorative composite resin in a premolar tooth by imitating simple class I cavities. The laboratory and finite element analysis data were significantly different from each other, as determined by 1-way ANOVA. A post hoc analysis was conducted on the bond strength data to further clarify the effects of silane primers.

    RESULTS: The strongest bond of hybrid layer (16.96 MPa) was found in the primer with 25% hydroxyethyl methacrylate, suggesting a barely visible hybrid layer barrier. The control specimens without the application of the primer and the primer specimens with no hydroxyethyl methacrylate exhibited the lowest strength values (8.30 MPa and 11.78 MPa) with intermittent and low visibility of the hybrid layer. These results were supported by finite element analysis that suggested an evenly distributed stress on the model with 25% hydroxyethyl methacrylate.

    CONCLUSIONS: Different compositions of experimental silane primers affected the formation of the hybrid layer and its resulting bond strength.

    Matched MeSH terms: Computer Simulation
  2. The influence of curvature wall on the blood flow in stenosed artery: A computational study
    Ahamad NA, Kamangar S, Badruddin IA
    Biomed Mater Eng, 2018;29(3):319-332.
    PMID: 29578467 DOI: 10.3233/BME-181734
    The current study investigates the curvature effect due to various angles of curvature on the blood flow in human artery. The stenosis is considered to have three sizes 70%, 80% and 90% blockage before the curve section of artery. Numerical study of four different angle of curvature was considered to understand the flow behavior of artery having various curvatures, on the hemodynamics factors that includes drop in arterial pressure, flow velocity as well as wall shear stress. It was found that, the augmentation of the flow resistance due to the curvature increases in presence of stenosis. It was also noted that the wall shear is higher at the outer wall as compared to the inside wall in four models considered. Results showed that both the curvature of artery and size of the stenosis have significant impact. These two factors should be considered by cardiologist to assess the complexity of stenosis.
    Matched MeSH terms: Computer Simulation*
  3. The influence of artery wall curvature on the anatomical assessment of stenosis severity derived from fractional flow reserve: a computational fluid dynamics study
    Govindaraju K, Viswanathan GN, Badruddin IA, Kamangar S, Salman Ahmed NJ, Al-Rashed AA
    Comput Methods Biomech Biomed Engin, 2016 Nov;19(14):1541-9.
    PMID: 27052093 DOI: 10.1080/10255842.2016.1170119
    This study aims to investigate the influence of artery wall curvature on the anatomical assessment of stenosis severity and to identify a region of misinterpretation in the assessment of per cent area stenosis (AS) for functionally significant stenosis using fractional flow reserve (FFR) as standard. Five artery models of different per cent AS severity (70, 75, 80, 85 and 90%) were considered. For each per cent AS severity, the angle of curvature of the arterial wall varied from straight to an increasingly curved model (0°, 30°, 60°, 90° and 120°). Computational fluid dynamics was performed under transient physiologic hyperemic flow conditions to investigate the influence of artery wall curvature on the pressure drop and the FFR. The findings in this study may be useful in in vitro anatomical assessment of functionally significant stenosis. The FFR decreased with increasing stenosis severity for a given curvature of the artery wall. Moreover, a significant decrease in FFR was found between straight and curved models discussed for a given severity condition. These findings indicate that the curvature effect was included in the FFR assessment in contrast to minimum lumen area (MLA) or per cent AS assessment. The MLA or per cent AS assessment may lead to underestimation of stenosis severity. From this numerical study, an uncertainty region could be evaluated using the clinical FFR cutoff value of 0.8. This value was observed at 81.98 and 79.10% AS for arteries with curvature angles of 0° and 120° respectively. In conclusion, the curvature of the artery should not be neglected in in vitro anatomical assessment.
    Matched MeSH terms: Computer Simulation*
  4. Fulltext The impact of local surface changes in Borneo on atmospheric composition at wider spatial scales: coastal processes, land-use change and air quality
    Pyle JA, Warwick NJ, Harris NR, Abas MR, Archibald AT, Ashfold MJ, et al.
    Philos Trans R Soc Lond B Biol Sci, 2011 Nov 27;366(1582):3210-24.
    PMID: 22006963 DOI: 10.1098/rstb.2011.0060
    We present results from the OP3 campaign in Sabah during 2008 that allow us to study the impact of local emission changes over Borneo on atmospheric composition at the regional and wider scale. OP3 constituent data provide an important constraint on model performance. Treatment of boundary layer processes is highlighted as an important area of model uncertainty. Model studies of land-use change confirm earlier work, indicating that further changes to intensive oil palm agriculture in South East Asia, and the tropics in general, could have important impacts on air quality, with the biggest factor being the concomitant changes in NO(x) emissions. With the model scenarios used here, local increases in ozone of around 50 per cent could occur. We also report measurements of short-lived brominated compounds around Sabah suggesting that oceanic (and, especially, coastal) emission sources dominate locally. The concentration of bromine in short-lived halocarbons measured at the surface during OP3 amounted to about 7 ppt, setting an upper limit on the amount of these species that can reach the lower stratosphere.
    Matched MeSH terms: Computer Simulation
  5. The impact of CYP2B6 polymorphisms on the interactions of efavirenz with lumefantrine: Implications for paediatric antimalarial therapy
    Zakaria Z, Badhan RKS
    Eur J Pharm Sci, 2018 Jul 01;119:90-101.
    PMID: 29635009 DOI: 10.1016/j.ejps.2018.04.012
    Lumefantrine is a widely used antimalarial in children in sub-Saharan Africa and is predominantly metabolised by CYP3A4. The concomitant use of lumefantrine with the antiretroviral efavirenz, which is metabolised by CYP2B6 and is an inducer of CYP3A4, increases the risk of lumefantrine failure and can result in an increased recrudescence rate in HIV-infected children. This is further confounded by CYP2B6 being highly polymorphic resulting in a 2-3 fold higher efavirenz plasma concentration in polymorphic subjects, which enhances the potential for an efavirenz-lumefantrine drug-drug interaction (DDI). This study developed a population-based PBPK model capable of predicting the impact of efavirenz-mediated DDIs on lumefantrine pharmacokinetics in African paediatric population groups, which also considered the polymorphic nature of CYP2B6. The validated model demonstrated a significant difference in lumefantrine target day 7 concentrations (Cd7) in the presence and absence of efavirenz and confirmed the capability of efavirenz to initiate this DDI. This was more apparent in the *6/*6 compared to *1/*1 population group and resulted in a significantly lower (P 
    Matched MeSH terms: Computer Simulation
  6. Fulltext The heterospecific calling song can improve conspecific signal detection in a bushcricket species
    Abdelatti ZAS, Hartbauer M
    Hear Res, 2017 11;355:70-80.
    PMID: 28974384 DOI: 10.1016/j.heares.2017.09.011
    In forest clearings of the Malaysian rainforest, chirping and trilling Mecopoda species often live in sympatry. We investigated whether a phenomenon known as stochastic resonance (SR) improved the ability of individuals to detect a low-frequent signal component typical of chirps when members of the heterospecific trilling species were simultaneously active. This phenomenon may explain the fact that the chirping species upholds entrainment to the conspecific song in the presence of the trill. Therefore, we evaluated the response probability of an ascending auditory neuron (TN-1) in individuals of the chirping Mecopoda species to triple-pulsed 2, 8 and 20 kHz signals that were broadcast 1 dB below the hearing threshold while increasing the intensity of either white noise or a typical triller song. Our results demonstrate the existence of SR over a rather broad range of signal-to-noise ratios (SNRs) of input signals when periodic 2 kHz and 20 kHz signals were presented at the same time as white noise. Using the chirp-specific 2 kHz signal as a stimulus, the maximum TN-1 response probability frequently exceeded the 50% threshold if the trill was broadcast simultaneously. Playback of an 8 kHz signal, a common frequency band component of the trill, yielded a similar result. Nevertheless, using the trill as a masker, the signal-related TN-1 spiking probability was rather variable. The variability on an individual level resulted from correlations between the phase relationship of the signal and syllables of the trill. For the first time, these results demonstrate the existence of SR in acoustically-communicating insects and suggest that the calling song of heterospecifics may facilitate the detection of a subthreshold signal component in certain situations. The results of the simulation of sound propagation in a computer model suggest a wide range of sender-receiver distances in which the triller can help to improve the detection of subthreshold signals in the chirping species.
    Matched MeSH terms: Computer Simulation
  7. The evaluation of various kinetic models for base-catalyzed ethanolysis of palm oil
    Shahla S, Ngoh GC, Yusoff R
    Bioresour Technol, 2012 Jan;104:1-5.
    PMID: 22154586 DOI: 10.1016/j.biortech.2011.11.010
    In this paper, the kinetics of palm oil ethanolysis with various models have been investigated in a temperature range of 25-55 °C. The highest yield was achieved when the conversion to ethyl ester was 97.5±0.5% in the stated temperature range, using ethanol:oil molar ratio of 12:1, and 1.0 wt.% sodium ethoxide. The level of conformity of the reaction with reversible second order, irreversible second order and first order kinetic models were evaluated by means of the R(2) values of the linear curves. The ethanolysis showed the best conformity with irreversible second order kinetic model with 92-98% level of confidence. The reaction rate constants were within 0.018-0.088 dm(3)/mol min and the activation energy of the reaction was 42.36 kJ/mol.
    Matched MeSH terms: Computer Simulation
  8. The effects of electrical and thermal boundary condition on the simulation of radiofrequency ablation of liver cancer for tumours located near to the liver boundary
    Ooi EH, Lee KW, Yap S, Khattab MA, Liao IY, Ooi ET, et al.
    Comput Biol Med, 2019 03;106:12-23.
    PMID: 30665137 DOI: 10.1016/j.compbiomed.2019.01.003
    Effects of different boundary conditions prescribed across the boundaries of radiofrequency ablation (RFA) models of liver cancer are investigated for the case where the tumour is at the liver boundary. Ground and Robin-type conditions (electrical field) and body temperature and thermal insulation (thermal field) conditions are examined. 3D models of the human liver based on publicly-available CT images of the liver are developed. An artificial tumour is placed inside the liver at the boundary. Simulations are carried out using the finite element method. The numerical results indicated that different electrical and thermal boundary conditions led to different predictions of the electrical potential, temperature and thermal coagulation distributions. Ground and body temperature conditions presented an unnatural physical conditions around the ablation site, which results in more intense Joule heating and excessive heat loss from the tissue. This led to thermal damage volumes that are smaller than the cases when the Robin type or the thermal insulation conditions are prescribed. The present study suggests that RFA simulations in the future must take into consideration the choice of the type of electrical and thermal boundary conditions to be prescribed in the case where the tumour is located near to the liver boundary.
    Matched MeSH terms: Computer Simulation*
  9. Fulltext The contribution of particle swarm optimization to three-dimensional slope stability analysis
    Kalatehjari R, Rashid AS, Ali N, Hajihassani M
    ScientificWorldJournal, 2014;2014:973093.
    PMID: 24991652 DOI: 10.1155/2014/973093
    Over the last few years, particle swarm optimization (PSO) has been extensively applied in various geotechnical engineering including slope stability analysis. However, this contribution was limited to two-dimensional (2D) slope stability analysis. This paper applied PSO in three-dimensional (3D) slope stability problem to determine the critical slip surface (CSS) of soil slopes. A detailed description of adopted PSO was presented to provide a good basis for more contribution of this technique to the field of 3D slope stability problems. A general rotating ellipsoid shape was introduced as the specific particle for 3D slope stability analysis. A detailed sensitivity analysis was designed and performed to find the optimum values of parameters of PSO. Example problems were used to evaluate the applicability of PSO in determining the CSS of 3D slopes. The first example presented a comparison between the results of PSO and PLAXI-3D finite element software and the second example compared the ability of PSO to determine the CSS of 3D slopes with other optimization methods from the literature. The results demonstrated the efficiency and effectiveness of PSO in determining the CSS of 3D soil slopes.
    Matched MeSH terms: Computer Simulation*
  10. Fulltext The antioxidant activity of new coumarin derivatives
    Kadhum AA, Al-Amiery AA, Musa AY, Mohamad AB
    Int J Mol Sci, 2011;12(9):5747-61.
    PMID: 22016624 DOI: 10.3390/ijms12095747
    The antioxidant activity of two synthesized coumarins namely, N-(4,7-dioxo-2- phenyl-1,3-oxazepin-3(2H,4H,7H)-yl)-2-(2-oxo-2H-chromen-4-yloxy)acetamide 5 and N-(4-oxo-2-phenylthiazolidin-3-yl)-2-(2-oxo-2H-chromen-4-yloxy)acetamide 6 were studied with the DPPH, hydrogen peroxide and nitric oxide radical methods and compared with the known antioxidant ascorbic acid. Compounds 5 and 6 were synthesized in a good yield from the addition reaction of maleic anhydride or mercaptoacetic acid to compound 4, namely N'-benzylidene-2-(2-oxo-2H-chromen-4-yloxy)acetohydrazide. Compound 4 was synthesized by the condensation of compound 3, namely 2-(2-oxo-2H-chromen-4-yloxy) acetohydrazide, with benzaldehyde. Compound 3, however, was synthesized from the addition of hydrazine to compound 2, namely ethyl 2-(2-oxo-2H-chromen-4-yloxy)acetate, which was synthesized from the reaction of ethyl bromoacetate with 4-hydroxycoumarin 1. Structures for the synthesized coumarins 2-6 are proposed on the basis of spectroscopic evidence.
    Matched MeSH terms: Computer Simulation
  11. The absorbed dose in femur exposed to diagnostic radiography
    Salehi Z, Yusoff AL
    Radiat Prot Dosimetry, 2013;154(3):396-9.
    PMID: 23012482 DOI: 10.1093/rpd/ncs239
    A femur phantom made of wax and a real human bone was used to study the dose during radiographical procedures. The depth dose inside the phantom was determined using DOSXYZnrc, a Monte Carlo simulation software. The results were verified with measurements using TLD-100H. It was found that for 2.5 mm aluminium filtered 84-kVp X-rays, the radiation dose in the bone reached 57 % higher than the surface dose, i.e. 3.23 mGy as opposed to 2.06 mGy at the surface. The use of real bone introduces variations in the bone density in the DOSXYZnrc model, resulting in a lower attenuation effect than expected from solid bone tissues.
    Matched MeSH terms: Computer Simulation
  12. Fulltext The Use of System Dynamics Methodology in Building a COVID-19 Confirmed Case Model
    Mohd Yusoff MI
    Comput Math Methods Med, 2020;2020:9328414.
    PMID: 33224268 DOI: 10.1155/2020/9328414
    Researchers used a hybrid model (a combination of health resource demand model and disease transmission model), Bayesian model, and susceptible-exposed-infectious-removed (SEIR) model to predict health service utilization and deaths and mixed-effect nonlinear regression. Further, they used the mixture model to predict the number of confirmed cases and deaths or to predict when the curve would flatten. In this article, we show, through scenarios developed using system dynamics methodology, besides close to real-world results, the detrimental effects of ignoring social distancing guidelines (in terms of the number of people infected, which decreased as the percentage of noncompliance decreased).
    Matched MeSH terms: Computer Simulation
  13. Fulltext The Role of Serotype Interactions and Seasonality in Dengue Model Selection and Control: Insights from a Pattern Matching Approach
    Ten Bosch QA, Singh BK, Hassan MR, Chadee DD, Michael E
    PLoS Negl Trop Dis, 2016 05;10(5):e0004680.
    PMID: 27159023 DOI: 10.1371/journal.pntd.0004680
    The epidemiology of dengue fever is characterized by highly seasonal, multi-annual fluctuations, and the irregular circulation of its four serotypes. It is believed that this behaviour arises from the interplay between environmental drivers and serotype interactions. The exact mechanism, however, is uncertain. Constraining mathematical models to patterns characteristic to dengue epidemiology offers a means for detecting such mechanisms. Here, we used a pattern-oriented modelling (POM) strategy to fit and assess a range of dengue models, driven by combinations of temporary cross protective-immunity, cross-enhancement, and seasonal forcing, on their ability to capture the main characteristics of dengue dynamics. We show that all proposed models reproduce the observed dengue patterns across some part of the parameter space. Which model best supports the dengue dynamics is determined by the level of seasonal forcing. Further, when tertiary and quaternary infections are allowed, the inclusion of temporary cross-immunity alone is strongly supported, but the addition of cross-enhancement markedly reduces the parameter range at which dengue dynamics are produced, irrespective of the strength of seasonal forcing. The implication of these structural uncertainties on predicted vulnerability to control is also discussed. With ever expanding spread of dengue, greater understanding of dengue dynamics and control efforts (e.g. a near-future vaccine introduction) has become critically important. This study highlights the capacity of multi-level pattern-matching modelling approaches to offer an analytic tool for deeper insights into dengue epidemiology and control.
    Matched MeSH terms: Computer Simulation
  14. The Repurposing of Ivermectin for Malaria: A Prospective Pharmacokinetics-Based Virtual Clinical Trials Assessment of Dosing Regimen Options
    Badhan R, Zakaria Z, Olafuyi O
    J Pharm Sci, 2018 08;107(8):2236-2250.
    PMID: 29626533 DOI: 10.1016/j.xphs.2018.03.026
    Ivermectin has demonstrated many successes in the treatment of a range of nematode infections. Considering the increase in malaria resistance, attention has turned toward ivermectin as a candidate for repurposing for malaria. This study developed and validated an ivermectin physiology-based pharmacokinetic model in healthy adults (20-50 years), pediatric (3-5 years/15-25 kg) subjects, and a representative adult malaria population group (Thailand). Dosing optimization demonstrating a twice-daily dose for 3- or 5-day regimens would provide a time above the LC50 of more than 7 days for adult and pediatric subjects. Furthermore, to address the occurrence of CYP450 induction that is often encountered with antiretroviral agents, simulated drug-drug interaction studies with efavirenz highlighted that a 1-mg/kg once-daily dose for 5 days would counteract the increased ivermectin hepatic clearance and enable a time above LC50 of 138.8 h in adults and 141.2 h in pediatric subjects. It was also demonstrated that dosage regimen design would require consideration of the age-weight geographical relationship of the subjects, with a dosage regimen for a representative Thailand population group requiring at least a single daily dose for 5 days to maintain ivermectin plasma concentrations and a time above LC50 similar to that in healthy adults.
    Matched MeSH terms: Computer Simulation
  15. Fulltext The Design and Analysis of a Novel Split-H-Shaped Metamaterial for Multi-Band Microwave Applications
    Islam SS, Faruque MRI, Islam MT
    Materials (Basel), 2014 Jul 02;7(7):4994-5011.
    PMID: 28788116 DOI: 10.3390/ma7074994
    This paper presents the design and analysis of a novel split-H-shaped metamaterial unit cell structure that is applicable in a multi-band frequency range and that exhibits negative permeability and permittivity in those frequency bands. In the basic design, the separate split-square resonators are joined by a metal link to form an H-shaped unit structure. Moreover, an analysis and a comparison of the 1 × 1 array and 2 × 2 array structures and the 1 × 1 and 2 × 2 unit cell configurations were performed. All of these configurations demonstrate multi-band operating frequencies (S-band, C-band, X-band and Ku-band) with double-negative characteristics. The equivalent circuit model and measured result for each unit cell are presented to validate the resonant behavior. The commercially available finite-difference time-domain (FDTD)-based simulation software, Computer Simulation Technology (CST) Microwave Studio, was used to obtain the reflection and transmission parameters of each unit cell. This is a novel and promising design in the electromagnetic paradigm for its simplicity, scalability, double-negative characteristics and multi-band operation.
    Matched MeSH terms: Computer Simulation
  16. Technical-economic framework for designing of water pumping system based on photovoltaic clean energy with water storage for drinking application
    Naderipour A, Nowdeh SA, Babanezhad M, Najmi ES, Kamyab H, Abdul-Malek Z
    Environ Sci Pollut Res Int, 2023 Jun;30(28):71754-71765.
    PMID: 34499303 DOI: 10.1007/s11356-021-16342-8
    In this paper, the technical-economic framework for designing of water pumping system based on photovoltaic clean energy with water tank storage is presented to supply drinking water of customers for remote areas. The objective function is to minimize the net present cost (NPC) (as economic index) including initial investment costs, maintenance, and replacement costs, and reliability constraint is defined as customer's water not supplied probability (CWNSP) as technical index. A meta-heuristic intelligent water drops algorithm (IWDA) is proposed to optimize the solar water pumping system considering NPC and CWNSP with high accuracy and speed of optimization in achieving the global solution. The simulation results show that the proposed method is capable of responding to customer's water demand by optimally sizing components and water storage tank based on IWDA which is inspired based on flowing the water drops in rivers by achieving the lowest cost with optimal reliability. The NPC of the system with CWNSP equal to 3.17 % is obtained 0.24 M$ for 6-m-high water extraction. The results showed that with increasing the water extraction height, the NPC increased, and the reliability also weakened. Moreover, the superiority of the IWDA is confirmed compared with particle swarm optimization (PSO) in designing a water pumping system with the lowest NPC.
    Matched MeSH terms: Computer Simulation
  17. Fulltext Technical Study of a Standalone Photovoltaic-Wind Energy Based Hybrid Power Supply Systems for Island Electrification in Malaysia
    Samrat NH, Ahmad N, Choudhury IA, Taha Z
    PLoS One, 2015;10(6):e0130678.
    PMID: 26121032 DOI: 10.1371/journal.pone.0130678
    Energy is one of the most important factors in the socioeconomic development of a country. In a developing country like Malaysia, the development of islands is mostly related to the availability of electric power. Power generated by renewable energy sources has recently become one of the most promising solutions for the electrification of islands and remote rural areas. But high dependency on weather conditions and the unpredictable nature of these renewable energy sources are the main drawbacks. To overcome this weakness, different green energy sources and power electronic converters need to be integrated with each other. This study presents a battery storage hybrid standalone photovoltaic-wind energy power supply system. In the proposed standalone hybrid system, a DC-DC buck-boost bidirectional converter controller is used to accumulates the surplus hybrid power in the battery bank and supplies this power to the load during the hybrid power shortage by maintaining the constant dc-link voltage. A three-phase voltage source inverter complex vector control scheme is used to control the load side voltage in terms of the voltage amplitude and frequency. Based on the simulation results obtained from MATLAB/Simulink, it has been found that the overall hybrid framework is capable of working under variable weather and load conditions.
    Matched MeSH terms: Computer Simulation
  18. Fulltext TARS: A Novel Mechanism for Truly Autonomous Resource Selection in LTE-V2V Mode 4
    Khan IA, Shah SAA, Akhunzada A, Gani A, Rodrigues JJPC
    Sensors (Basel), 2021 Nov 09;21(22).
    PMID: 34833507 DOI: 10.3390/s21227431
    Effective communication in vehicular networks depends on the scheduling of wireless channel resources. There are two types of channel resource scheduling in Release 14 of the 3GPP, i.e., (1) controlled by eNodeB and (2) a distributed scheduling carried out by every vehicle, known as Autonomous Resource Selection (ARS). The most suitable resource scheduling for vehicle safety applications is the ARS mechanism. ARS includes (a) counter selection (i.e., specifying the number of subsequent transmissions) and (b) resource reselection (specifying the reuse of the same resource after counter expiry). ARS is a decentralized approach for resource selection. Therefore, resource collisions can occur during the initial selection, where multiple vehicles might select the same resource, hence resulting in packet loss. ARS is not adaptive towards vehicle density and employs a uniform random selection probability approach for counter selection and reselection. As a result, it can prevent some vehicles from transmitting in a congested vehicular network. To this end, the paper presents Truly Autonomous Resource Selection (TARS) for vehicular networks. TARS considers resource allocation as a problem of locally detecting the selected resources at neighbor vehicles to avoid resource collisions. The paper also models the behavior of counter selection and resource block reselection on resource collisions using the Discrete Time Markov Chain (DTMC). Observation of the model is used to propose a fair policy of counter selection and resource reselection in ARS. The simulation of the proposed TARS mechanism showed better performance in terms of resource collision probability and the packet delivery ratio when compared with the LTE Mode 4 standard and with a competing approach proposed by Jianhua He et al.
    Matched MeSH terms: Computer Simulation*
  19. Synthesis, spectral characterisation, biocidal investigation, in-silico and molecular docking studies of 4-[(2-chloro-4-methylphenyl)carbamoyl]butanoic acid derived triorganotin(IV) compounds
    Hanifa B, Bibi N, Sirajuddin M, Tiekink ERT, Kubicki M, Khan I, et al.
    J Biomol Struct Dyn, 2024;42(4):1826-1845.
    PMID: 37114651 DOI: 10.1080/07391102.2023.2204160
    Three triorganotin(IV) compounds, R3Sn(L), with R = CH3 (1), n-C4H9 (2) and C6H5 (3), and LH = 4-[(2-chloro-4-methylphenyl)carbamoyl]butanoic acid, were prepared and confirmed by various techniques. A five-coordinate, distorted trigonal-bipyramidal geometry was elucidated for tin(IV) centres both in solution and solid states. An intercalation mode was confirmed for the compound SS-DNA interaction by UV-visible, viscometric techniques and molecular docking. MD simulation revealed stable binding of LH with SS-DNA. Anti-bacterial investigation revealed 2 to be generally the most potent, especially against Sa and Ab, i.e. having the lowest MIC values (≤0.25 μg/mL) compared to the standard anti-biotics vancomycin-HCl (MIC = 1 μg/mL) and colistin-sulphate (MIC = 0.25 μg/mL). Similarly, the anti-fungal profile shows 2 exhibits 100% inhibition against Ca and Cn fungal strains and has MIC values (≤0.25 μg/mL) comparatively lower than standard drug fluconazole (0.125 and 8 μg/mL for Ca and Cn, respectively). Compound 2 has the greatest activity with CC50 ≤ 25 μg/mL and HC50 > 32 μg/mL performed against HEC239 and RBC cell lines. The anti-cancer potential was assessed against the MG-U87 cell line, using cisplatin as the standard (133 µM), indicates 2 displays the greatest activity (IC50: 5.521 µM) at a 5 µM dose. The greatest anti-leishmanial potential was observed for 2 (87.75 at 1000 μg/mL) in comparison to amphotericin B (90.67). The biological assay correlates with the observed maximum of 89% scavenging activity exhibited by 2. The Swiss-ADME data publicised the screened compounds generally follow the rule of 5 of drug-likeness and have good bioavailability potential.
    Matched MeSH terms: Computer Simulation
  20. Synthesis, in vitro biological activities and in silico study of dihydropyrimidines derivatives
    Barakat A, Islam MS, Al-Majid AM, Ghabbour HA, Fun HK, Javed K, et al.
    Bioorg Med Chem, 2015 Oct 15;23(20):6740-8.
    PMID: 26381063 DOI: 10.1016/j.bmc.2015.09.001
    We describe here the synthesis of dihydropyrimidines derivatives 3a-p, and evaluation of their α-glucosidase enzyme inhibition activities. Compounds 3b (IC50=62.4±1.5 μM), 3c (IC50=25.3±1.26 μM), 3d (IC50=12.4±0.15 μM), 3e (IC50=22.9±0.25 μM), 3g (IC50=23.8±0.17 μM), 3h (IC50=163.3±5.1 μM), 3i (IC50=30.6±0.6 μM), 3m (IC50=26.4±0.34 μM), and 3o (IC50=136.1±6.63 μM) were found to be potent α-glucosidase inhibitors in comparison to the standard drug acarbose (IC50=840±1.73 μM). The compounds were also evaluated for their in vitro cytotoxic activity against PC-3, HeLa, and MCF-3 cancer cell lines, and 3T3 mouse fibroblast cell line. All compounds were found to be non cytotoxic, except compounds 3f and 3m (IC50=17.79±0.66-20.44±0.30 μM), which showed a weak cytotoxic activity against the HeLa, and 3T3 cell lines. In molecular docking simulation study, all the compounds were docked into the active site of the predicted homology model of α-glucosidase enzyme. From the docking result, it was observed that most of the synthesized compounds showed interaction through carbonyl oxygen atom and polar phenyl ring with active site residues of the enzyme.
    Matched MeSH terms: Computer Simulation*
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