Search results for: molecular modelling

Authors: Hanjie Xie, Raphael Semiat, Ziyi Zhong

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It is well known that many oxidation reactions in nature are closely related to the origin and life activities. One of the features of these natural reactions is that they can proceed under mild conditions employing the oxidant of molecular oxygen (O₂) in the air and enzymes as catalysts. Catalysis is also a necessary part of life for human beings, as many chemical and pharmaceutical industrial processes need to use catalysts. However, most heterogeneous catalytic reactions must be run at high operational reaction temperatures and pressures. It is not strange that, in recent years, research interest has been redirected to green catalysis, e.g., trying to run catalytic reactions under relatively mild conditions as much as possible, which needs to employ green solvents, green oxidants such O₂, particularly air, and novel catalysts. This work reports the efficient binary Fe-Mn metal oxide catalysts for low-temperature formaldehyde (HCHO) oxidation, a toxic pollutant in the air, particularly in indoor environments. We prepared a series of nanosized FeMn oxide catalysts and found that when the molar ratio of Fe/Mn = 1:1, the catalyst exhibited the highest catalytic activity. At room temperature, we realized the complete oxidation of HCHO on this catalyst for 20 h with a high GHSV of 150 L g⁻¹ h⁻¹. After a systematic investigation of the catalyst structure and the reaction, we identified the reaction intermediates, including dioxymethylene, formate, carbonate, etc. It is found that the oxygen vacancies and the derived active oxygen species contributed to this high-low-temperature catalytic activity. These findings deepen the understanding of the catalysis of these binary Fe-Mn metal oxide catalysts.

Keywords: oxygen vacancy, catalytic oxidation, binary transition oxide, formaldehyde

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Authors: Martin Hofmann, Diego Stutzer, Thomas Niederhauser, Juergen Burger

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Dental biofilm is the main etiologic factor for caries, periodontal and peri-implant infections. In addition to the risk of tooth loss, periodontitis is also associated with an increased risk of systemic diseases such as atherosclerotic cardiovascular disease and diabetes. For this reason, dental hygienists use ultrasonic scalers for prophylactic and periodontal care of the teeth. However, the current instruments are limited to their dimensions and operating frequencies. The innovative design of a planar ultrasonic transducer introduces a new type of dental scalers. The flat titanium-based design allows the mass to be significantly reduced compared to a conventional screw-mounted Langevin transducer, resulting in a more efficient and controllable scaler. For the development of the novel device, multi-physics finite element analysis was used to simulate and optimise various design concepts. This process was supported by prototyping and electromechanical characterisation. The feasibility and potential of a planar ultrasonic transducer have already been confirmed by our current prototypes, which achieve higher performance compared to commercial devices. Operating at the desired resonance frequency of 28 kHz with a driving voltage of 40 Vrms results in an in-plane tip oscillation with a displacement amplitude of up to 75 μm by having less than 8 % out-of-plane movement and an energy transformation factor of 1.07 μm/mA. In a further step, we will adapt the design to two additional resonance frequencies (20 and 40 kHz) to obtain information about the most suitable mode of operation. In addition to the already integrated characterization methods, we will evaluate the clinical efficiency of the different devices in an in vitro setup with an artificial biofilm pocket model.

Keywords: ultrasonic instrumentation, ultrasonic scaling, piezoelectric transducer, finite element simulation, dental biofilm, dental calculus

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Authors: Jaypalsinh Parmar, Pintu Nakrani, Bhaumik Shah

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Digital Elevation Model (DEM) is elevation data of the virtual grid on the ground. DEM can be used in application in GIS such as hydrological modelling, flood forecasting, morphometrical analysis and surveying etc.. For morphometrical analysis the stream flow network plays a very important role. DEM lacks accuracy and cannot match field data as it should for accurate results of morphometrical analysis. The present study focuses on comparing the Agree method and the conventional Shortest path method for finding out morphometric parameters in the flat region of the Lower Tapi Basin which is located in the western India. For the present study, open source SRTM (Shuttle Radar Topography Mission with 1 arc resolution) and toposheets issued by Survey of India (SOI) were used to determine the morphometric linear aspect such as stream order, number of stream, stream length, bifurcation ratio, mean stream length, mean bifurcation ratio, stream length ratio, length of overland flow, constant of channel maintenance and aerial aspect such as drainage density, stream frequency, drainage texture, form factor, circularity ratio, elongation ratio, shape factor and relief aspect such as relief ratio, gradient ratio and basin relief for 53 catchments of Lower Tapi Basin. Stream network was digitized from the available toposheets. Agree DEM was created by using the SRTM and stream network from the toposheets. The results obtained were used to demonstrate a comparison between the two methods in the flat areas.

Keywords: agree method, morphometric analysis, lower Tapi basin, shortest path method

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Authors: O. Ubani, H. I. Atagana, M. S. Thantsha, R. Adeleke

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The oil sludge components (polycyclic aromatic hydrocarbons, PAHs) have been found to be cytotoxic, mutagenic and potentially carcinogenic and microorganisms such as bacteria and fungi can degrade the oil sludge to less toxic compounds such as carbon dioxide, water and salts. In the present study, we isolated different bacteria with PAH-degrading potentials from the co-composting of oil sludge and different animal manure. These bacteria were isolated on the mineral base medium and mineral salt agar plates as a growth control. A total of 31 morphologically distinct isolates were carefully selected from 5 different compost treatments for identification using polymerase chain reaction (PCR) of the 16S rDNA gene with specific primers (16S-P1 PCR and 16S-P2 PCR). The amplicons were sequenced and sequences were compared with the known nucleotides from the gene bank database. The phylogenetical analyses of the isolates showed that they belong to 3 different clades namely Firmicutes, Proteobacteria and Actinobacteria. These bacteria identified were closely related to genera Bacillus, Arthrobacter, Staphylococcus, Brevibacterium, Variovorax, Paenibacillus, Ralstonia and Geobacillus species. The results showed that Bacillus species were more dominant in all treated compost piles. Based on their characteristics these bacterial isolates have high potential to utilise PAHs of different molecular weights as carbon and energy sources. These identified bacteria are of special significance in their capacity to emulsify the PAHs and their ability to utilize them. Thus, they could be potentially useful for bioremediation of oil sludge and composting processes.

Keywords: bioaugmentation, biodegradation, bioremediation, composting, oil sludge, PAHs, animal manures

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Authors: Beata Kaczmarek-Szczepańska, Lidia Zasada

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Marine collagens such as fish skin, bone, cartilage, and scales, including both marine vertebrates and invertebrates sources, are more bioavailable compared to bovine or porcine collagen and have a higher absorption capability and more rapid bloodstream circulation due to their low molecular weight and small particle size. Fish skin may be used as a source of bioactive compounds. The advantage is that fish skin is a by-product of the food industry. The subject of the study is a lyophilizate consisting of a mixture of compounds from the group of glycosaminoglycans and collagen obtained as a result of processing fish skins. Bioactive compounds may find biomedical use in the production of dressing materials for wounds or in tissue engineering for the production of scaffolds for cells. Collagen and glycosaminoglycans were isolated from Salmo salar skin. The final mixture was obtained by the freeze-drying method. In the obtained lyophilizate, the content of amino acids was studied as well as the presence of polysaccharides. The studies showed the presence of glycine, proline, and hydroxyproline, which are the main amino acids of collagen. The HPLC analysis showed the presence of glucose which is a product of polysaccharides hydrolyzation and then reduction of glucuronic acid. It may be assumed that the lyophilizate contains both collagen and polysaccharide, which is probably hyaluronic acid. Acknowledgment: This work was carried out as a result of research project no. TANGO-V-A/0020/2021 financed by the National Centre for Research and Development.

Keywords: collagen, glycosaminoglycans, bioactive compounds, fish skin

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Authors: Berredjem Hajira, Benlaifa Meriem, Becheker Imene, Bardi Rafika, Djebar Med Reda

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Recent acquired or reactivation T.gondii infection is a serious complication in HIV patients. Classical serological diagnosis relies on the detection of anti-Toxoplasma immunoglobulin ; however, serology may be unreliable in HIV immunodeficient patients who fail to produce significant titers of specific antibodies. PCR assays allow a rapid diagnosis of Toxoplasma infection. In this study, we compared the value of the PCR for diagnosing active toxoplasmosis in cerebrospinal fluid and blood samples from HIV patients. Anti-Toxoplasma antibodies IgG and IgM titers were determined by ELISA. In parallel, nested PCR targeting B1 gene and conventional PCR-ELISA targeting P30 gene were used to detect T. gondii DNA in 25 blood samples and 12 cerebrospinal fluid samples from patients in whom toxoplasmic encephalitis was confirmed by clinical investigations. A total of 15 negative controls were used. Serology did not contribute to confirm toxoplasmic infection, as IgG and IgM titers decreased early. Only 8 out 25 blood samples and 5 out 12 cerebrospinal fluid samples PCRs yielded a positive result. 5 patients with confirmed toxoplasmosis had positive PCR results in either blood or cerebrospinal fluid samples. However, conventional nested B1 PCR gave best results than the P30 gene one for the detection of T.gondii DNA in both samples. All samples from control patients were negative. This study demonstrates the unusefulness of the serological tests and the high sensitivity and specificity of PCR in the diagnosis of toxoplasmic encephalitis in HIV patients.

Keywords: cerebrospinal fluid, HIV, Toxoplasmosis, PCR

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Authors: Efri Mardawati, Ronny Purwadi, Made Tri Ari Penia Kresnowati, Tjandra Setiadi

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EFB are mainly composed of cellulose (≈ 43%), hemicellulose (≈ 23%) and lignin (≈20%). The palm oil empty fruit bunches (EFB) is the lignosellulosic waste from crude palm oil industries mainly compose of (≈ 43%), hemicellulose (≈ 23%) and lignin (≈20%). Xylan, a polymer made of pentose sugar xylose and the most abundant component of hemicellulose in plant cell wall. Further xylose can be used as a raw material for production of a wide variety of chemicals such as xylitol, which is extensively used in food, pharmaceutical and thin coating applications. Currently, xylose is mostly produced from xylan via chemical hydrolysis processes. However, these processes are normally conducted at a high temperature and pressure, which is costly, and the required downstream processes are relatively complex. As an alternative method, enzymatic hydrolysis of xylan to xylose offers an environmentally friendly biotechnological process, which is performed at ambient temperature and pressure with high specificity and at low cost. This process is catalysed by xylanolytic enzymes that can be produced by some fungal species such as Aspergillus niger, Penicillium crysogenum, Tricoderma reseei, etc. Fungal that will be used to produce crude xylanase enzyme in this study is T. Viride ITB CC L.67. It is the purposes of this research to study the influence of pretreatment of EFB for the enzymatic hydrolysis process, optimation of temperature and pH of the hydrolysis process, the influence of substrate and enzyme concentration to the enzymatic hydrolysis process, the dynamics of hydrolysis process and followingly to study the kinetics of this process. Xylose as the product of enzymatic hydrolysis process analyzed by HPLC. The results show that the thermal pretreatment of EFB enhance the enzymatic hydrolysis process. The enzymatic hydrolysis can be well approached by the Michaelis Menten kinetic model, and kinetic parameters are obtained from experimental data.

Keywords: oil palm empty fruit bunches (EFB), xylose, enzymatic hydrolysis, kinetic modelling

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Authors: Leonard D. Agana, Wendell Ace Dela Cruz, Arjan C. Lingaya, Bonifacio T. Doma Jr.

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The purpose of this paper is to study the predict the fuel performance parameters, which include drivability index (DI), vapor lock index (VLI), and vapor lock potential using distillation curve and Reid vapor pressure (RVP) of dual alcohol-gasoline fuel blends. Distillation curve and Reid vapor pressure were predicted using artificial neural networks (ANN) with macroscopic properties such as boiling points, RVP, and molecular weights as the input layers. The ANN consists of 5 hidden layers and was trained using Bayesian regularization. The training mean square error (MSE) and R-value for the ANN of RVP are 91.4113 and 0.9151, respectively, while the training MSE and R-value for the distillation curve are 33.4867 and 0.9927. Fuel performance analysis of the dual alcohol–gasoline blends indicated that highly volatile gasoline blended with dual alcohols results in non-compliant fuel blends with D4814 standard. Mixtures of low-volatile gasoline and 10% methanol or 10% ethanol can still be blended with up to 10% C3 and C4 alcohols. Intermediate volatile gasoline containing 10% methanol or 10% ethanol can still be blended with C3 and C4 alcohols that have low RVPs, such as 1-propanol, 1-butanol, 2-butanol, and i-butanol. Biography: Graduate School of Chemical, Biological, and Materials Engineering and Sciences, Mapua University, Muralla St., Intramuros, Manila, 1002, Philippines

Keywords: dual alcohol-gasoline blends, distillation curve, machine learning, reid vapor pressure

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Authors: Soujanya Pasumarthi

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Inverse docking is a relatively new technique that has been used to identify potential receptor targets of small molecules. Our docking software package MDock is well suited for such an application as it is both computationally efficient, yet simultaneously shows adequate results in binding affinity predictions and enrichment tests. As a validation study, we present the first stage results of an inverse-docking study which seeks to identify potential direct targets of PRIMA-1. PRIMA-1 is well known for its ability to restore mutant p53's tumor suppressor function, leading to apoptosis in several types of cancer cells. For this reason, we believe that potential direct targets of PRIMA-1 identified in silico should be experimentally screened for their ability to inhibitcancer cell growth. The highest-ranked human protein of our PRIMA-1 docking results is oxidosqualene cyclase (OSC), which is part of the cholesterol synthetic pathway. The results of two followup experiments which treat OSC as a possible anti-cancer target are promising. We show that both PRIMA-1 and Ro 48-8071, a known potent OSC inhibitor, significantly reduce theviability of BT-474 breast cancer cells relative to normal mammary cells. In addition, like PRIMA-1, we find that Ro 48-8071 results in increased binding of mutant p53 to DNA in BT- 474cells (which highly express p53). For the first time, Ro 48-8071 is shown as a potent agent in killing human breast cancer cells. The potential of OSC as a new target for developing anticancer therapies is worth further investigation.

Keywords: inverse docking, in silico screening, protein-ligand interactions, molecular docking

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Authors: Elena K. Schneider, Johnny X. Huang, Vincenzo Carbone, Mark Baker, Mohammad A. K. Azad, Matthew A. Cooper, Jian Li, Tony Velkov

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Ivacaftor is a novel CF trans-membrane conductance regulator (CFTR) potentiator that improves the pulmonary function for cystic fibrosis patients bearing a G551D CFTR-protein mutation. Because ivacaftor is highly bound (>97%) to plasma proteins, there is the strong possibility that co-administered CF drugs that compete for the same plasma protein binding sites and impact the free drug concentration. This in turn could lead to drastic changes in the in vivo efficacy of ivacaftor and therapeutic outcomes. This study compares the binding affinity of ivacaftor and co-administered CF drugs for human serum albumin (HSA) and α1-acid glycoprotein (AGP) using surface plasmon resonance and fluorimetric binding assays that measure the displacement of site selective probes. Due to their high plasma protein binding affinities, drug-drug interactions between ivacaftor are to be expected with ducosate, montelukast, ibuprofen, dicloxacillin, omeprazole and loratadine. The significance of these drug-drug interactions is interpreted in terms of the pharmacodynamic/pharmacokinetic parameters and molecular docking simulations. The translational outcomes of the data are presented as recommendations for a staggered treatment regimen for future clinical trials which aims to maximize the effective free drug concentration and clinical efficacy of ivacaftor.

Keywords: human α-1-acid glycoprotein, binding affinity, human serum albumin, ivacaftor, cystic fibrosis

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Authors: Min Wu, Shuming Shen, Xuhong Yang, Rencheng Tang

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Every year, numerous organic wastes from fiber byproducts of the wool textile industry, poor quality raw wools not fit for spinning, horns, nails and feathers from butchery are disposed. These wastes are abundant in keratin which is a renewable material. Wool fiber/keratin/PVA composites with different proportions were prepared in this study, and the influence of the proportions on their structure and properties were studied, aiming to understand the potential application of keratin in the field of biomedicine, degradable wrapper, and cosmetics film, and provide a new way to reuse keratin wastes. The urea / sodium sulfide / sodium dodecyl sulfate (SDS) method was used to dissolve the wool. After filtration and dialysis, the wool keratin solution was achieved. Then the keratin solution and polyvinal (PVA) solution were blended in different proportions, and the wool fibers cut into a certain length were cast into the blended solution. Thereby, various wool fiber/keratin/PVA composite films with different proportions were formed through pouring the solution into a flat box and drying at room temperature. The surface morphology, molecular structure, and mechanical property of the composite films were studied. The results showed that, there are α-helix structure, β-sheet and random coil conformations in the pure keratin film, as well as in the wool fiber. Compared with wool fiber, the crystallinity of keratin decreased. PVA can obviously improve the mechanical property of the blended film. When the blended ratio of keratin and PVA is 20:80, the mechanical property of the blended film is greatly improved. The composite films with 8%-16% of wool fibers have better flexibility than those without wool fibers.

Keywords: composite film, keratin, mechanical property, morphological structure, PVA, wool fiber

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Authors: Haleh Rezaei Zanjirabadi, Fatemeh Saberi, Bahman Rahimzadeh, Fariborz Masoudi, Mohammad Rahgosha

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In this study, apatite minerals from the iron-phosphate deposit of Yazd have been investigated within the microcontinent zone of Iran in the Zagros structural zone. The geological units in the Esfordi area belong to the pre-Cambrian to lower-Cambrian age, consisting of a succession of carbonate rocks (dolomite), shale, tuff, sandstone, and volcanic rocks. In addition to the mentioned sedimentary and volcanic rocks, the granitoid mass of Bahabad, which is the largest intrusive mass in the region, has intruded into the eastern part of this series and has caused its metamorphism and alteration. After collecting the available data, various samples of Esfordi’s apatite were prepared, and their mineralogy and crystallography were investigated using laboratory methods such as petrographic microscopy, Raman spectroscopy, EDS, and SEM. In non-destructive Raman spectroscopy, the molecular structure of apatite minerals was revealed in four distinct spectral ranges. Initially, the spectra of phosphate and aluminum bonds with O2HO, OH, were observed, followed by the identification of Cl, OH, Al, Na, Ca and hydroxyl units depending on the type of apatite mineral family. In SEM analysis, based on various shapes and different phases of apatites, their constituent major elements were identified through EDS, indicating that the samples from the Esfordi mining area exhibit a dense and coherent texture with smooth surfaces. Based on the elemental analysis results by EDS, the apatites in the Esfordi area are classified into the calcic apatite group.

Keywords: petrology, apatite, Esfordi, EDS, SEM, Raman spectroscopy

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Authors: Aihong Zhao, Priya Sastry, Mark L Field, Mohamad Bashir, Arvind Singh, David Richens

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Objectives: Intramural haematoma (IMH) is one of the pathologies, along with acute aortic dissection, that present as Acute Aortic Syndrome (AAS). Evidence suggests that unlike aortic dissection, some intramural haematomas may regress with medical management. However, intramural haematomas have been traditionally managed like acute aortic dissections. Given that some of these pathologies may regress with conservative management, it would be useful to be able to identify which of these may not need high risk emergency intervention. A computational aortic model was used in this study to try and identify intramural haematomas with risk of progression to aortic dissection. Methods: We created a computational model of the aorta with luminal blood flow. Reports in the literature have identified 11 mm as the radial clot thickness that is associated with heightened risk of progression of intramural haematoma. Accordingly, haematomas of varying sizes were implanted in the modeled aortic wall to test this hypothesis. The model was exposed to physiological blood flows and the stresses and strains in each layer of the aortic wall were recorded. Results: Size and shape of clot were seen to affect the magnitude of aortic stresses. The greatest stresses and strains were recorded in the intima of the model. When the haematoma exceeded 10 mm in all dimensions, the stress on the intima reached breaking point. Conclusion: Intramural clot size appears to be a contributory factor affecting aortic wall stress. Our computer simulation corroborates clinical evidence in the literature proposing that IMH diameter greater than 11 mm may be predictive of progression. This preliminary report suggests finite element modelling of the aortic wall may be a useful process by which to examine putative variables important in predicting progression or regression of intramural haematoma.

Keywords: intramural haematoma, acute aortic syndrome, finite element analysis,

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Authors: Jun-Hyeon Cho, Ji-Yoon Lee, Young-Bo Sohn, Dong-Jin Shin, You-Chun Song, Dong-Soo Park, Min-Hee Nam, Young-Up Kwon

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Seed germination is a main factor in japonica rice cultivation. For japonica strains unlike indica lines, fast loss of germination ability during storage leads to risk of seeding and deterioration in the quality. To resolve these problems, germplasms screening for longevity was conducted using six days of compulsory aging stress of high temperature (50℃) and humidity (~95% RH). ‘Dharial’, a weedy rice collected in Bangladesh, was chosen as a source of seed longevity for long term storage. The strong germination trait originated from ‘Dharial’ was incorporated into Korean elite japonica cultivars, ‘Ilmi’ and ‘Gopum’, through backcross method. The germination ratio was evaluated after two years of room temperature storage conditions. A high germination ratio of 80.5% in donor plant of ‘Dharial’ and 77.3% in an introgression line were observed based on the two years of storage while the recurrent japonica cultivars, ‘Ilmi’ and ‘Gopum’, were failed in germination. As a result, we investigated the changes of quality affected by germination ability during storage. A gentle slope of palatability which is one of the measurement items for indirect selection indicator of high eating quality in japonica varieties was studied in a high germination ratio introgression line during storage. The introgression line could be useful to increase longevity and quality of japonica rice seed if molecular breeding strategy such as QTLs analysis is combined.

Keywords: rice, longevity, germination, storage

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Authors: Tiah Rachmatiah, Subaryanti

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Plants of Lauraceae family are known to contain many chemical compounds which have potential bioactivity such as alkaloids, flavonoids, lactones, terpenes, etc. Actinodaphne macrophylla and Nectandra angustifolia are two species from Lauraceae. A previous study on the crude alkaloidal extract from the bark of Act. macrophylla and n-hexane extract from the bark of N. angustifolia showed antiplasmodial activity against Plasmodium falciparum. The study was continued to find antiplasmodial active compounds from the two extracts. The materials were obtained from Bogor Botanical Garden, West Java, Indonesia. Crude alkaloidal extract of Act. macrophylla was prepared by maceration in dichloromethane after moistened with NH4OH 25% and n-hexane extract of N. angustifolia was prepared by maceration in n-hexane. A major compound was isolated by column chromatography using silica gel and a mixture of CH2Cl2 and methanol as a gradient solvent system for the alkaloidal extract and mixture of n-hexane and ethyl acetate for n-hexane extract. Fine white needle crystals were obtained from the alkaloidal extract and rod crystals from n-hexane extract. Molecular structure of the compounds was determined by analysis of spectra of NMR, IR, MS and compared by references. In vitro bioactivity test of the compound was performed against Plasmodium falciparum. The results showed that the bark of Act. macrophylla contained an aporphine alkaloid, actinodaphnine, that had activity against P. falciparum with IC50 value of 0.095 µg/mL and the bark of N. angustifolia contained a lignan compound, sesamine, with IC50 of 0.122 µg/mL.

Keywords: actinodaphne macrophylla, alkaloid, antiplasmodial, lauraceae, lignan, nectandra angustifolia

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Authors: J. Subbalakshmi, G. Dhruvasamhith, S. M. Hussain

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Polyaniline (PANI) is one of the most extensively studied material among the conducting polymers due to its simple synthesis by chemical and electrochemical routes. PANIs have advantages of chemical stability and high conductivity making their commercial applications quite attractive. However, to our knowledge, very little work has been reported on the tensile strength properties of templated PANIs processed with polyvinyl alcohol and also, detailed study has not been carried out. We have investigated the effect of small molecule and polymers as templates on PANI. Stable aqueous colloidal suspensions of trisodium citrate (TSC), poly(ethylenedioxythiophene)-polystyrene sulfonate (PEDOT-PSS), and polyethylene glycol (PEG) templated PANIs were prepared through chemical synthesis, processed with polyvinyl alcohol (PVA) and were fabricated into films by solution casting. Absorption and infra-red spectra were studied to gain insight into the possible molecular interactions. Surface morphology was studied through scanning electron microscope and optical microscope. Interestingly, tensile testing studies revealed least strain for pure PVA when compared to the blends of templated PANI. Furthermore, among the blends, TSC templated PANI possessed maximum elasticity. The ultimate tensile strength for PVA processed, PEG-templated PANI was found to be five times more than other blends considered in this study. We establish structure–property correlation with morphology, spectral characterization and tensile testing studies.

Keywords: surface morphology, processed films, polyvinyl alcohol, templated polyanilines, tensile testing

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Authors: Sindhu Govardhan, Kenneth G. Crowther

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Modernisation of the water sector is leading to increased connectivity and integration of emerging technologies with traditional ones, leading to new security risks. The convergence of Information Technology (IT) with Operation Technology (OT) results in solutions that are spread across larger geographic areas, increasingly consist of interconnected Industrial Internet of Things (IIOT) devices and software, rely on the integration of legacy with modern technologies, use of complex supply chain components leading to complex architectures and communication paths. The result is that multiple parties collectively own and operate these emergent technologies, threat actors find new paths to exploit, and traditional cybersecurity controls are inadequate. Our approach is to explicitly identify and draw data flows that cross trust boundaries between owners and operators of various aspects of these emerging and interconnected technologies. On these data flows, we layer potential attack vectors to create a frame of reference for evaluating possible risks against connected technologies. Finally, we identify where existing controls, mitigations, and other remediations exist across industry partners (e.g., suppliers, product vendors, integrators, water utilities, and regulators). From these, we are able to understand potential gaps in security, the roles in the supply chain that are most likely to effectively remediate those security gaps, and test cases to evaluate and strengthen security across these partners. This informs a “shared responsibility” solution that recognises that security is multi-layered and requires collaboration to be successful. This shared responsibility security framework improves visibility, understanding, and control across the entire supply chain, and particularly for those water utilities that are accountable for safe and continuous operations.

Keywords: cyber security, shared responsibility, IIOT, threat modelling

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Authors: M. A. Gad, A. Z. Al-Herrawy

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Microsporidia comprises various pathogenic species can infect humans by means of water. Moreover, chlorine disinfection of drinking-water has limitations against this protozoan pathogen. A total of 48 water samples were collected from two drinking water treatment plants having two different filtration systems (slow sand filter and rapid sand filter) during one year period. Samples were collected from inlet and outlet of each plant. Samples were separately filtrated through nitrocellulose membrane (142 mm, 0.45 µm), then eluted and centrifuged. The obtained pellet from each sample was subjected to DNA extraction, then, amplification using genus-specific primer for microsporidia. Each microsporidia-PCR positive sample was performed by two species specific primers for Enterocytozoon bieneusi and Encephalitozoon intestinalis. The results of the present study showed that the percentage of removal for microsporidia through different treatment processes reached its highest rate in the station using slow sand filters (100%), while the removal by rapid sand filter system was 81.8%. Statistically, the two different drinking water treatment plants (slow and rapid) had significant effect for removal of microsporidia. Molecular identification of microsporidia-PCR positive samples using two different primers for Enterocytozoon bieneusi and Encephalitozoon intestinalis showed the presence of the two pervious species in the inlet water of the two stations, while Encephalitozoon intestinalis was detected in the outlet water only. In conclusion, the appearance of virulent microsporidia in treated drinking water may cause potential health threat.

Keywords: removal, efficacy, microsporidia, drinking water treatment plants, PCR

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Authors: Forrest Kaatz, Adhemar Bultheel

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We use an informational statistical mechanics approach to study the catalytic thermodynamics of platinum and palladium cuboctahedral nanoclusters. Nanoclusters and their adatoms are viewed as chemical graphs with a nearest neighbor adjacency matrix. We use the Morse potential to determine bond energies between cluster atoms in a coordination type calculation. We use adsorbate energies calculated from density functional theory (DFT) to study the adatom effects on the thermodynamic quantities, which are derived from a Hamiltonian. Oxygen radical and molecular adsorbates are studied on platinum clusters and hydrogen on palladium clusters. We calculate the entropy, free energy, and total energy as the coverage of adsorbates increases from bridge and hollow sites on the surface. Thermodynamic behavior versus adatom coverage is related to the structural distribution of adatoms on the nanocluster surfaces. The thermodynamic functions are characterized using a simple adsorption model, with linear trends as the coverage of adatoms increases. The data exhibits size effects for the measured thermodynamic properties with cluster diameters between 2 and 5 nm. Entropy and enthalpy calculations of Pt-O2 compare well with previous theoretical data for Pt(111)-O2, and our Pd-H results show similar trends as experimental measurements for Pd-H2 nanoclusters. Our methods are general and may be applied to wide variety of nanocluster adsorbate systems.

Keywords: catalytic thermodynamics, palladium nanocluster absorbates, platinum nanocluster absorbates, statistical mechanics

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Authors: Islam Abou El-Magd, Elham Ali, Moahmed Zakzouk, Nesreen Khairy, Naglaa Zanaty

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Maine environment and coastal zone are wealthy with natural resources that contribute to the local economy of Egypt. The Gulf of Suez and Red Sea area accommodates diverse human activities that contribute to the local economy, including oil exploration and production, touristic activities, export and import harbors, etc, however, it is always under the threat of pollution due to human interaction and activities. This research aimed at integrating in-situ measurements and remotely sensed data with hydrodynamic model to map and simulate the oil pollution. High-resolution satellite sensors including Sentinel 2 and Plantlab were functioned to trace the oil pollution. Spectral band ratio of band 4 (infrared) over band 3 (red) underpinned the mapping of the point source pollution from the oil industrial estates. This ratio is supporting the absorption windows detected in the hyperspectral profiles. ASD in-situ hyperspectral device was used to measure experimentally the oil pollution in the marine environment. The experiment used to measure water behavior in three cases a) clear water without oil, b) water covered with raw oil, and c) water after a while from throwing the raw oil. The spectral curve is clearly identified absorption windows for oil pollution, particularly at 600-700nm. MIKE 21 model was applied to simulate the dispersion of the oil contamination and create scenarios for crises management. The model requires precise data preparation of the bathymetry, tides, waves, atmospheric parameters, which partially obtained from online modeled data and other from historical in-situ stations. The simulation enabled to project the movement of the oil spill and could create a warning system for mitigation. Details of the research results will be described in the paper.

Keywords: oil pollution, remote sensing, modelling, Red Sea, Egypt

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Authors: Hendradi Hardhienata, Tony Sumaryada, Sri Setyaningsih

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Current progress in the field of nonlinear optics has enabled precise surface characterization in semiconductor materials. Nonlinear optical techniques are favorable due to their nondestructive measurement and ability to work in nonvacuum and ambient conditions. The advance of the bond hyperpolarizability models opens a wide range of nanoscale surface investigation including the possibility to detect molecular orientation at the surface of silicon and zincblende semiconductors, investigation of electric field induced second harmonic fields at the semiconductor interface, detection of surface impurities, and very recently, study surface defects such as twin boundary in wurtzite semiconductors. In this work, we show using nonlinear optical techniques, e.g. nonlinear bond models how arbitrary polarization of the incoming electric field in Rotational Anisotropy Spectroscopy experiments can provide more information regarding the origin of the nonlinear sources in zincblende and wurtzite semiconductor structure. In addition, using hyperpolarizability consideration, we describe how the nonlinear susceptibility tensor describing SHG can be well modelled using only few parameter because of the symmetry of the bonds. We also show how the third harmonic intensity feature shows considerable changes when the incoming field polarization angle is changed from s-polarized to p-polarized. We also propose a method how to investigate surface reconstruction and defects in wurtzite and zincblende structure at the nanoscale level.

Keywords: surface characterization, bond model, rotational anisotropy spectroscopy, effective hyperpolarizability

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Authors: Diana La Forgia, Jean Baptiste Thibord, François Verheggen

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Volatiles Organic Compound (VOCs) are one of the many features of defense used by plants in their eternal fight against pests. Their main role is to attract the natural enemies of the herbivores. But on another hand, they can be used by the same herbivores to locate plants while foraging. In an attempt to fill a gap of knowledge in a complex web of interactions, we focused on wireworms (Coleoptera:Elateridae). Wireworms whose larvae feed on roots are one of the most spread pests of valuable crops such as maize and potatoes, causing important economical damage. Little is known about the root compounds that are playing a role in the attraction of the larvae. In order to know more about these compounds, we compared four different maize varieties (Zea mays mays) that are known to have different levels of attraction, from weak to strong, for wireworms in fields. We tested the attraction of larvae in laboratory conditions in dual-choice olfactometer assays where they were offered all possible combinations of the four maize varieties. Contemporary, we collected the VOCs of each variety during 24h using a push-and-pull system. The collected samples were then analyzed by gas chromatography coupled with a mass spectrometer (GC-MS) to identify their molecular profiles. The choice of the larvae was dependent on the offered combination and some varieties were preferred to others. Differences were also observed in terms of quantitative and qualitative emissions of volatile profiles between the maize varieties. Our aim is to develop traps based on VOCs from maize roots to open a new frontier in wireworms management.

Keywords: integrated pest management, maize roots, plant defense, volatile organic compounds, wireworms

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Authors: Jacob Hatherell, Jason Matthews, Arnaud Marmier

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Anvil Staking is a cold-forming process that is used in the assembly of plain spherical bearings into a rod-end housing. This process ensures that the bearing outer lip conforms to the chamfer in the matching rod end to produce a lightweight mechanical joint with sufficient strength to meet the pushout load requirement of the assembly. Finite Element (FE) analysis is being used extensively to predict the behaviour of metal flow in cold forming processes to support industrial manufacturing and product development. On-going research aims to validate FE models across a wide range of bearing and rod-end geometries by systematically isolating and understanding the uncertainties caused by variations in, material properties, load-dependent friction coefficients and strain rate sensitivity. The improved confidence in these models aims to eliminate the costly and time-consuming process of experimental trials in the introduction of new bearing designs. Previous literature has shown that friction coefficients do not remain constant during cold forming operations, however, the understanding of this phenomenon varies significantly and is rarely implemented in FE models. In this paper, a new approach to evaluate the normal contact pressure versus friction coefficient relationship is outlined using friction calibration charts generated via iterative FE models and ring compression tests. When compared to previous research, this new approach greatly improves the prediction of forming geometry and the forming load during the staking operation. This paper also aims to standardise the FE approach to modelling ring compression test and determining the friction calibration charts.

Keywords: anvil staking, finite element analysis, friction coefficient, spherical plain bearing, ring compression tests

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Authors: David Oluwole Moses, Odeyemi Adebowale Toba, Olawale Adetunji Kola

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Candida auris, an emerging fungus, has been reported in more than 30 countries around the world since its first detection in 2009. Due to its several virulence factors, resistance to antifungals, and persistence in hospital settings, Candida auris has been reported to cause treatment-failure infections. This study was therefore carried out to determine the incidence of Candida auris in a tertiary hospital in Ekiti State, Nigeria. In this study, a total of 115 samples were screened for Candida species using cultural and molecular methods. The carriage of virulence factors and antifungal resistance among C. auris was detected using standard microbiological methods. Candida species isolated from the samples were 15 (30.0%) in clinical samples and 22 (33.85%) in hospital equipment screened. Non-albicans Candida accounted for 3 (20%) and 8 (36.36%) among the isolates from the clinical samples and equipment, respectively. Only five of the non-albicans Candida isolates were C. auris. All the isolates produced biofilm, gelatinase, and hemolysin, while none produced germ tubes. Two of the isolates were resistant to all the antifungals tested. Also, all the isolates were resistant to fluconazole and itraconazole. Nystatin appeared to be the most effective among the tested antifungals. The isolation of Candida auris is being reported for the second time in Nigeria, further confirming that the fungus has spread beyond Lagos and Ibadan, where it was first reported. The extent of the spread of the nosocomial fungus needed to be further investigated and curtailed in Nigeria before its outbreak in healthcare facilities.

Keywords: candida auris, virulence factors, antifungals, pathogen, hospital, infection

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Authors: E. Karacabey, Ş. G. Özçelik, M. S. Turan, C. Baltacıoğlu, E. Küçüköner

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Changes in textural properties of any food material during processing is significant for further consumer’s evaluation and directly affects their decisions. Thus any food material should be considered in terms of textural properties after any process. In the present study zucchini slices were partially predried to control and reduce the product’s final oil content. A conventional oven was used for partially dehydration of zucchini slices. Following frying was carried in an industrial fryer having temperature controller. This study was based on the effect of this predrying process on textural properties of fried zucchini slices. Texture profile analysis was performed. Hardness, elasticity, chewiness, cohesiveness were studied texture parameters of fried zucchini slices. Temperature and weight loss were monitored parameters of predrying process, whereas, in frying, oil temperature and process time were controlled. Optimization of two successive processes was done by response surface methodology being one of the common used statistical process optimization tools. Models developed for each texture parameters displayed high success to predict their values as a function of studied processes’ conditions. Process optimization was performed according to target values for each property determined for directly fried zucchini slices taking the highest score from sensory evaluation. Results indicated that textural properties of predried and then fried zucchini slices could be controlled by well-established equations. This is thought to be significant for fried stuff related food industry, where controlling of sensorial properties are crucial to lead consumer’s perception and texture related ones are leaders. This project (113R015) has been supported by TUBITAK.

Keywords: optimization, response surface methodology, texture profile analysis, conventional oven, modelling

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Authors: Shu-Lien Chou, Chung-Feng Liu

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Self-health management of chronic illnesses plays an important part in chronic illness treatments. However, various kinds of health information (health education materials) which government or healthcare institutions provide for patients may not achieve the expected outcome. One of the critical reasons affecting patients’ use intention could be patients’ perceived Information overload regarding the health information. This study proposed an extended model of Theory of Planned Behavior, which integrating perceived information overload as another construct to explore patients’ use intention of the health information for self-health management. The independent variables are attitude, subject norm, perceived behavior control and perceived information overload while the dependent variable is behavior intention to use the health information. The cross-sectional study used a structured questionnaire for data collection, focusing on the chronic patients with coronary artery disease (CAD), who are the potential users of the health information, in a medical center in Taiwan. Data were analyzed using descriptive statistics of the basic information distribution of the questionnaire respondents, and the Partial Least Squares (PLS) structural equation model to study the reliability and construct validity for testing our hypotheses. A total of 110 patients were enrolled in this study and 106 valid questionnaires were collected. The PLS analysis result indicates that the patients’ perceived information overload of health information contributes the most critical factor influencing the behavioral intention. Subjective norm and perceived behavioral control of TPB constructs had significant effects on patients’ intentions to use health information also, whereas the attitude construct did not. This study demonstrated a comprehensive framework, which extending perceived information overload into TPB model to predict patients’ behavioral intention of using heath information. We expect that the results of this study will provide useful insights for studying health information from the perspectives of academia, governments, and healthcare providers.

Keywords: chronic patients, health information, information overload, theory of planned behavior

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Authors: Nidhi Chadha, A. K. Tiwari, Marilyn D. Milton, Anil K. Mishra

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Translocator protein (18 kDa) TSPO is highly expressed during microglia activation in neuroinflammation. Although a number of PET ligands have been developed for the visualization of activated microglia, one of the advantageous approaches is to develop potential optical imaging (OI) probe. Our study involves computational screening, synthesis and evaluation of TSPO ligand through various imaging modalities namely PET/SPECT/Optical. The initial computational screening involves pharmacophore modeling from the library designing having oxo-benzooxazol-3-yl-N-phenyl-acetamide groups and synthesis for visualization of efficacy of these compounds as multimodal imaging probes. Structure modeling of monomer, Ala147Thr mutated, parallel and anti-parallel TSPO dimers was performed and docking analysis was performed for distinct binding sites. Computational analysis showed pattern of variable binding profile of known diagnostic ligands and NBMP via interactions with conserved residues along with TSPO’s natural polymorphism of Ala147→Thr, which showed alteration in the binding affinity due to considerable changes in tertiary structure. Preliminary in vitro binding studies shows binding affinity in the range of 1-5 nm and selectivity was also certified by blocking studies. In summary, this skeleton was found to be potential probe for TSPO imaging due to ease in synthesis, appropriate lipophilicity and reach to specific region of brain.

Keywords: TSPO, molecular modeling, imaging, docking

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Authors: Marwa T. Badawy, Alaa F. Bakr, Nesrine Hegazi, Mohamed A. Farag, Ahmed Abdellatif

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Diabetes Mellitus (DM) is a chronic disease affecting a large population worldwide. Africa is rich in native medicinal plants with myriad health benefits, though less explored towards the development of specific drug therapy as in diabetes. This study aims to determine the in vivo antidiabetic potential of the well-reported and traditionally used fruits of Baobab (Adansonia digitata L.) using STZ induced diabetic model. The in-vitro cytotoxic and antioxidant properties were examined using MTT assay on L-929 fibroblast cells and DPPH antioxidant assays, respectively. The extract showed minimal cytotoxicity with an IC50 value of 105.7 µg/mL. Histopathological and immunohistochemical investigations showed the hepatoprotective and the renoprotective effects of A. digitata fruits’ extract, implying its protective effects against diabetes complications. These findings were further supported by biochemical assays, which showed that i.p., injection of a low dose (150 mg/kg) of A. digitata twice a week lowered the fasting blood glucose levels, lipid profile, hepatic and renal markers. For a comprehensive overview of extract metabolites composition, ultrahigh performance (UHPLC) analysis coupled to high-resolution tandem mass spectrometry (HRMS/MS) in synchronization with molecular networks led to the annotation of 77 metabolites, among which 50% are reported for the first time in A. digitata fruits.

Keywords: adansonia digital, diabetes mellitus, metabolomics, streptozotocin, Sprague, dawley rats

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Authors: Zunnu Raen Akhtar, U. Irshad, M. Majid

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Due to the widespread cultivation of transgenic cotton, intense selection pressure resulted in resistant allele in pink bollworm, Pectinophora gossypiella (Gelechiidae: Lepidoptera). A resistant strain of pink bollworm against transgenic cotton has become a challenge to Integrated Resistance Management (IRM) in the World. Laboratory and field studies were conducted to determine the resistant strains of pink bollworm by performing bioassay, extracting the DNA, conducting PCR of both laboratory as well as field collected pink bollworms to observe the developed resistance. In all of the studies, two Bt varieties FH-142 and FH-118 expressing Cry1Ac compared to non-Bt (Control) were tested against pink bollworm. In the laboratory, bioassay results showed that there was no significant mortality difference between Bt and non-Bt varieties. Similar mortality percentage was observed in transgenic and non-transgenic (control) variety. Insects which were survived after bioassay, as well as those collected from the Bt cotton fields, were selected for further molecular studies. DNA extraction followed by PCR was conducted to check the resistant strains in pink bollworm. In field studies, we also observed the population dynamics of pink boll worms on Bt as compared to non-Bt varieties. Laboratory and field studies confirmed that resistant strains occurs in Pakistani Bt cotton fields. Different strategies should be adopted to combat that serious prevailing resistance issues.

Keywords: transgenic cotton, resistance, pectinophora gossypiella, , integrated resistance management (IRM), polymerase chain reaction (PCR)

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Authors: Alisha Akya, Afsaneh salami

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Background and Objective: Pseudomonas aeruginosa is an opportunistic pathogen associated with nosocomial infections. One of the major concerns for the treatment of P. aeruginosa infections is its resistant to a variety of antibiotics. The purpose of this study was to assess the dissemination of p. aeruginosa isolates obtained from major hospitals in Kermanshah, west of Iran. Materials and Methods: Antibiotic susceptibility testing was performed using the minimal inhibitory concentrations. Mettalo-beta-lactamase was investigated using the double disk diffusion (DDST) test and PCR. Molecular typing was performed by pulsed-field gel electrophoresis (PFGE). Results: The 60 P. aeruginosa isolates, 30 (50%) were resistant to gentamicin, 38 (63/3%) to piperacilin, 42 (70%) to ceftazidime, and 45 (75%) to cefepime. Twenty-nine (48/3%) isolates were MBLs producer based on the DDST test. Five (8/3%) isolates were positive for VIM gene and 4 of them were from burn specimens. PFGE analysis among MBLs producers revealed 12 distinct genotype patterns. A pattern covering the highest number of strains was determined as the dominant clone. Conclusions: Our study showed that P. aeruginosa strains can be spread between patients in hospitals or acquired from different environmental sources. P. aeruginosa isolates were highly resistant to antibiotics and, therefore, the susceptibility of isolates to antibiotics should be tested before treatment. Given the clinical significance of MBLs producing isolates, identification of these organisms is essential in the hospitals in order to get a better therapeutic response and control of bacterial dissemination.

Keywords: clonal dissemination, mettalo-beta-lactamase, Pseudomonas aeruginosa, PFGE

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