Search results for: molecular characterization

Authors: Devi Eka Septiyani Arifin, Jrjeng Ruan

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As an approach to manipulate the performance of polymer thin film, epitaxy crystallization within polymer blends of poly(vinylidene fluoride) (PVDF) and its copolymer poly(vinylidene fluoride-trifluoroethylene) P(VDF-TrFE) was studied in this research, which involves the competition between phase separation and crystal growth of constitutive semicrystalline polymers. The unique piezoelectric feature of poly(vinylidene fluoride) crystalline phase is derived from the packing of molecular chains in all-trans conformation, which spatially arranges all the substituted fluorene atoms on one side of the molecular chain and hydrogen atoms on the other side. Therefore, the net dipole moment is induced across the lateral packing of molecular chains. Nevertheless, due to the mutual repulsion among fluorene atoms, this all-trans molecular conformation is not stable, and ready to change above curie temperature, where thermal energy is sufficient to cause segmental rotation. This research attempts to explore whether the epitaxial interactions between piezoelectric crystals and crystal lattice of hexamethylbenzene (HMB) crystalline platelet is able to stabilize this metastable all-trans molecular conformation or not. As an aromatic crystalline compound, the melt of HMB was surprisingly found able to dissolve the poly(vinylidene fluoride), resulting in homogeneous eutectic solution. Thus, after quenching this binary eutectic mixture to room temperature, subsequent heating or annealing processes were designed to explore the involve phase separation and crystallization behavior. The phase transition behaviors were observed in-situ by X-ray diffraction and differential scanning calorimetry (DSC). The molecular packing was observed via transmission electron microscope (TEM) and the principles of electron diffraction were brought to study the internal crystal structure epitaxially developed within thin films. Obtained results clearly indicated the occurrence of heteroepitaxy of PVDF/PVDF-TrFE on HMB crystalline platelet. Both the concentration of poly(vinylidene fluoride) and the mixing ratios of these two constitutive polymers have been adopted as the influential factors for studying the competition between the epitaxial crystallization of PVDF and P(VDF-TrFE) on HMB crystalline. Furthermore, the involved epitaxial relationship is to be deciphered and studied as a potential factor capable of guiding the wide spread of piezoelectric crystalline form.

Keywords: epitaxy, crystallization, crystalline platelet, thin film and mixing ratio

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Authors: Opeyemi Atiba-Oyewo, Maurice S. Onyango, Christian Wolkersdorfer

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Characterization and nanostructure formation of banana peels as sorbent material are described in this paper. The transformation of this agricultural waste via mechanical milling to enhance its properties such as changed in microstructure and surface area for water pollution control and other applications were studied. Mechanical milling was employed using planetary continuous milling machine with ethanol as a milling solvent and the samples were taken at time intervals between 10 h to 30 h to examine the structural changes. The samples were characterised by X-ray diffraction (XRD), scanning electron microscopy (SEM), Fourier transform infra-red (FTIR), Transmission electron microscopy (TEM) and Brunauer Emmett and teller (BET). Results revealed three typical structures with different deformation mechanisms and the grain-sizes within the range of (71-12 nm), nanostructure of the particles and fibres. The particle size decreased from 65µm to 15 nm as the milling progressed for a period of 30 h. The morphological properties of the materials indicated that the particle shapes becomes regular and uniform as the milling progresses. Furthermore, particles fracturing resulted in surface area increment from 1.0694-4.5547 m2/g. The functional groups responsible for the banana peels capacity to coordinate and remove metal ions, such as the carboxylic and amine groups were identified at absorption bands of 1730 and 889 cm-1, respectively. However, the choice of this sorbent material for the sorption or any application will depend on the composition of the pollutant to be eradicated.

Keywords: characterization, nanostructure, nanosorbent, eco-friendly, banana peels, mechanical milling, water quality

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Authors: Su Mon Saw, Joe Rothnagel

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Short open reading frames (sORFs) located in 5’UTR of mRNAs are known as uORFs. Characterization of uORF-encoded peptides (uPEPs) i.e., a subset of short open reading frame encoded peptides (sPEPs) and their translation regulation lead to understanding of causes of genetic disease, proteome complexity and development of treatments. Existence of uORFs within cellular proteome could be detected by LC-MS/MS. The ability of uORF to be translated into uPEP and achievement of uPEP identification will allow uPEP’s characterization, structures, functions, subcellular localization, evolutionary maintenance (conservation in human and other species) and abundance in cells. It is hypothesized that a subset of sORFs are translatable and that their encoded sPEPs are functional and are endogenously expressed contributing to the eukaryotic cellular proteome complexity. This project aimed to investigate whether sORFs encode functional peptides. Liquid chromatography-mass spectrometry (LC-MS) and bioinformatics were thus employed. Due to probable low abundance of sPEPs and small in sizes, the need for efficient peptide enrichment strategies for enriching small proteins and depleting the sub-proteome of large and abundant proteins is crucial for identifying sPEPs. Low molecular weight proteins were extracted using SDS-PAGE from Human Embryonic Kidney (HEK293) cells and Strong Cation Exchange Chromatography (SCX) from secreted HEK293 cells. Extracted proteins were digested by trypsin to peptides, which were detected by LC-MS/MS. The MS/MS data obtained was searched against Swiss-Prot using MASCOT version 2.4 to filter out known proteins, and all unmatched spectra were re-searched against human RefSeq database. ProteinPilot v5.0.1 was used to identify sPEPs by searching against human RefSeq, Vanderperre and Human Alternative Open Reading Frame (HaltORF) databases. Potential sPEPs were analyzed by bioinformatics. Since SDS PAGE electrophoresis could not separate proteins <20kDa, this could not identify sPEPs. All MASCOT-identified peptide fragments were parts of main open reading frame (mORF) by ORF Finder search and blastp search. No sPEP was detected and existence of sPEPs could not be identified in this study. 13 translated sORFs in HEK293 cells by mass spectrometry in previous studies were characterized by bioinformatics. Identified sPEPs from previous studies were <100 amino acids and <15 kDa. Bioinformatics results showed that sORFs are translated to sPEPs and contribute to proteome complexity. uPEP translated from uORF of SLC35A4 was strongly conserved in human and mouse while uPEP translated from uORF of MKKS was strongly conserved in human and Rhesus monkey. Cross-species conserved uORFs in association with protein translation strongly suggest evolutionary maintenance of coding sequence and indicate probable functional expression of peptides encoded within these uORFs. Translation of sORFs was confirmed by mass spectrometry and sPEPs were characterized with bioinformatics.

Keywords: bioinformatics, HEK293 cells, liquid chromatography-mass spectrometry, ProteinPilot, Strong Cation Exchange Chromatography, SDS-PAGE, sPEPs

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Authors: Ime R. Udotong, Justina I. R. Udotong, Ofonime U. M. John

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Mobil Producing Nigeria Unlimited (MPNU), a subsidiary of ExxonMobil and the highest crude oil & condensate producer in Nigeria has its operational base and an oil terminal, the Qua Iboe terminal (QIT) located at Ibeno, Nigeria. Other oil companies like Network Exploration and Production Nigeria Ltd, Frontier Oil Ltd; Shell Petroleum Development Company Ltd; Elf Petroleum Nigeria Ltd and Nigerian Agip Energy, a subsidiary of the Italian ENI E&P operate onshore, on the continental shelf and in deep offshore of the Atlantic Ocean, respectively with the coastal waters of Ibeno, Nigeria as the nearest shoreline. This study was designed to delineate the oil-polluted sites in Ibeno, Nigeria using microbiological and physico-chemical characterization of soils, sediments and ground and surface water samples from the study area. Results obtained revealed that there have been significant recent hydrocarbon inputs into this environment as observed from the high counts of hydrocarbonoclastic microorganisms in excess of 1% at all the stations sampled. Moreover, high concentrations of THC, BTEX and heavy metals contents in all the samples analyzed corroborate the high recent crude oil input into the study area. The results also showed that the pollution of the different environmental media sampled were of varying degrees, following the trend: Ground water > surface water > sediments > soils.

Keywords: microbiological characterization, oil-polluted sites, physico-chemical analyses, total hydrocarbon content

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Authors: Fakhrosadat Sajjadian

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The majority of deaths in cancer patients are caused by distant metastasis. Breast cancer shows a unique spread pattern, often affecting bone, liver, lung, and brain. Breast cancer can be categorized into various subtypes according to gene expression patterns, and these subtypes exhibit specific preferences for organs where metastasis occurs. Breast tumors with luminal characteristics have a preference for spreading to the bone, whereas basal-like breast cancer (BLBC) shows a tendency to metastasize to the lungs. Still, the mechanisms behind this particular pattern of metastasis in organs have yet to be fully understood. In this evaluation, we will outline the latest progress in molecular signaling pathways and treatment methods for breast cancer lung metastasis.

Keywords: lung cancer, liver cancer, diagnosis, BLBC, metastasis

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Authors: Yuanhao Chang, Senbo Xiao, Zhiliang Zhang, Jianying He

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The role of nanoparticles (NPs) in enhanced oil recovery (EOR) is being increasingly emphasized. In this study, the motion of NPs and local stress distribution of tapped oil droplet/nanofluid in nanochannels are studied with coarse-grained modeling and molecular dynamic simulations. The results illustrate three motion patterns for NPs: hydrophilic NPs are more likely to adsorb on the channel and stay near the three-phase contact areas, hydrophobic NPs move inside the oil droplet as clusters and more mixed NPs are trapped at the oil-water interface. NPs in each pattern affect the flow of fluid and the interfacial thickness to various degrees. Based on the calculation of atomistic stress, the characteristic that the higher value of stress occurs at the place where NPs aggregate can be obtained. Different occurrence patterns correspond to specific local stress distribution. Significantly, in the three-phase contact area for hydrophilic NPs, the local stress distribution close to the pattern of structural disjoining pressure is observed, which proves the existence of structural disjoining pressure in molecular dynamics simulation for the first time. Our results guide the design and screen of NPs for EOR and provide a basic understanding of nanofluid applications.

Keywords: local stress distribution, nanoparticles, enhanced oil recovery, molecular dynamics simulation, trapped oil droplet, structural disjoining pressure

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Authors: Mondal Indranil, Bhakat Debjyoti, Mukhopadayay Asish K., Chatterjee Nabendu S.

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CS6 is the prevalent CF in our region and deciphering its molecular regulators would play a pivotal role in reducing the burden of ETEC pathogenesis. In prokaryotes, most of the genes are under the control of one operon and the promoter present upstream of the gene regulates the transcription of that gene. Here the promoter of CS6 was characterized by computational method and further analyzed by β-galactosidase assay and sequencing. Promoter constructs and deletions were prepared as required to analyze promoter activity. The effect of different additives on the CS6 promoter was analysed by the β-galactosidase assay. Bioinformatics analysis done by Softberry/BPROM predicted fur, lrp, and crp boxes, -10 and -35 region upstream of the CS6 gene. The promoter construction in no promoter plasmid pTL61T showed that region -573 to +1 is actually the promoter region as predicted. Sequential deletion of the region upstream of CS6 revealed that promoter activity remains the same when -573bp to -350bp is deleted. But after the deletion of the upstream region -350 bp to -255bp, promoter expression decreases drastically to 26%. Further deletion also decreases promoter activity up to a little range. So the region -355bp to -255bp holds the promoter sequence for the CS6 gene. Additives like iron, NaCl, etc., modulate promoter activity in a dose-dependent manner. From the promoter analysis, it can be said that the minimum region lies between -254 and +1. Important region(s) lies between -350 bp to -255 bp upstream in the promoter, which might have important elements needed to control CS6 gene expression.

Keywords: microbiology, promoter, colonization factor, ETEC

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Authors: Elif Doğru, Bülent Kızılduman, Huriye İcil

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Throughout history, Cyprus has been involved in various commercial and cultural relationships with different civilizations, owing to its strategic location. Particularly during the Late Bronze Age, Cyprus emerged as a significant region engaged in interactions with the Mycenaeans and other Mediterranean civilizations. Presently, findings from archaeological excavations provide valuable insights into Cyprus' cultural history and its connections with other civilizations. Painted Mycenaean ceramics discovered during the excavations at Kaleburnu-Kral Tepesi (Galinaporni-Vasili), dated to the Late Bronze Age in Cyprus, are considered significant archaeological findings that carry traces of the art and culture of that era, reflecting the island's commercial and cultural connections. Considering these findings, there is a need for archaeometric studies to aid in the understanding of the commercial and cultural ties at Kaleburnu-Kral Tepesi. In line with this need, analytical studies have been initiated concerning the provenance and production techniques of the Mycenaean ceramics discovered in the excavations at Kaleburnu-Kral Tepesi, dated to the Late Bronze Age. In the context of origin analysis studies, it is advocated that understanding the techniques and materials used for the figures and designs applied on Mycenaean ceramics would significantly contribute to a better comprehension of historical contexts. Hence, the adopted approach involves not only the analysis of the ceramic raw material but also the characterization of the pigments on the ceramics as a whole. In light of this, in addition to the studies aimed at determining the provenance and production techniques of the Mycenaean ceramic bodies, the characterization of the pigments used in the decorations of the relevant ceramics has been included in the research scope. Accordingly, this study aims to characterize the pigments used in the decorations of Mycenaean ceramics discovered at Kaleburnu-Kral Tepesi, dated to the Late Bronze Age. The X-Ray diffraction (XRD), Fourier Transform Infrared Spectroscopy (FTIR), and Scanning Electron Microscopy with Energy Dispersive X-ray Spectroscopy (SEM-EDX) methods have been employed to determine the surface morphology and chemical properties of the Mycenaean pigments. The characterization has been conducted through the combination of multiple analytical methods. The characterization of the pigments of Mycenaean ceramics aims to enhance the scientific perspective adopted for understanding the contributions of Mycenaean ceramics found in Cyprus to the island's culture, by providing scientific data on the types and origins of pigments used during the Late Bronze Age.

Keywords: mycenaean, ceramic, provenance, pigment

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Authors: Misbah Khan, Jian Wen, Muhammad Asif Shakoori

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The Organic Rankine Cycle (ORC) plays an important role in converting low-temperature heat sources into electrical power by using refrigerants as working fluids. The thermophysical properties of working fluids are essential for designing ORC. HFO-1336mzz(Z) (cis-1,1,1,4,4,4-hexafluoro-2-butene) considered as working fluid and have almost 99% low GWP and relatively same thermophysical properties used as a replacement of HFC-245fa (1,1,1,3,3-pentafluoro-propane). The environmental, safety, healthy and thermophysical properties of HFO-1336mzz(Z) are needed to use it in a practical system. In this paper, Molecular dynamics simulations were used to investigate the Homogeneous condensation, thermophysical and structural properties of HFO-1336mzz(Z) and HFC-245fa. The effect of various temperatures and pressures on thermophysical properties and condensation was extensively investigated. The liquid densities and isobaric heat capacities of this refrigerant was simulated at 273.15K to 353.15K temperatures and pressure0.5-4.0MPa. The simulation outcomes were compared with experimental data to validate our simulation method. The mean square displacement for different temperatures was investigated for dynamical analysis. The variations in potential energies and condensation rate were simulated to get insight into the condensation process. The radial distribution function was simulated at the micro level for structural analysis and revealed that the phase transition of HFO-1336mzz(Z) did not affect the intramolecular structure.

Keywords: homogenous condensation, refrigerants, molecular dynamics simulations, organic rankine cycle

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Authors: Irmak Karaduman, Tugba Corlu, Sezin Galioglu, Burcu Akata, M. Ali Yildirim, Aytunç Ateş, Selim Acar

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Breath analysis represents a promising non-invasive, fast and cost-effective alternative to well-established diagnostic and monitoring techniques such as blood analysis, endoscopy, ultrasonic and tomographic monitoring. Portable, non-invasive, and low-cost breath analysis devices are becoming increasingly desirable for monitoring different diseases, especially asthma. Beacuse of this, NO gas sensing at low concentrations has attracted progressive attention for clinical analysis in asthma. Recently, nanomaterials based sensors are considered to be a promising clinical and laboratory diagnostic tool, because its large surface–to–volume ratio, controllable structure, easily tailored chemical and physical properties, which bring high sensitivity, fast dynamic processand even the increasing specificity. Among various nanomaterials, semiconducting metal oxides are extensively studied gas-sensing materials and are potential sensing elements for breathanalyzer due to their high sensitivity, simple design, low cost and good stability.The sensitivities of metal oxide semiconductor gas sensors can be enhanced by adding noble metals. Doping contents, distribution, and size of metallic or metal oxide catalysts are key parameters for enhancing gas selectivity as well as sensitivity. By manufacturing doping MOS structures, it is possible to develop more efficient sensor sensing layers. Zeolites are perhaps the most widely employed group of silicon-based nanoporous solids. Their well-defined pores of sub nanometric size have earned them the name of molecular sieves, meaning that operation in the size exclusion regime is possible by selecting, among over 170 structures available, the zeolite whose pores allow the pass of the desired molecule, while keeping larger molecules outside.In fact it is selective adsorption, rather than molecular sieving, the mechanism that explains most of the successful gas separations achieved with zeolite membranes. In view of their molecular sieving and selective adsorption properties, it is not surprising that zeolites have found use in a number of works dealing with gas sensing devices. In this study, the Cu doped ZnO nanostructure film was produced by SILAR method and investigated the NO gas sensing properties. To obtain the selectivity of the sample, the gases including CO,NH3,H2 and CH4 were detected to compare with NO. The maximum response is obtained at 85 C for 20 ppb NO gas. The sensor shows high response to NO gas. However, acceptable responses are calculated for CO and NH3 gases. Therefore, there are no responses obtain for H2 and CH4 gases. Enhanced to selectivity, Cu doped ZnO nanostructure film was coated with zeolite A thin film. It is found that the sample possess an acceptable response towards NO hardly respond to CO, NH3, H2 and CH4 at room temperature. This difference in the response can be expressed in terms of differences in the molecular structure, the dipole moment, strength of the electrostatic interaction and the dielectric constant. The as-synthesized thin film is considered to be one of the extremely promising candidate materials in electronic nose applications. This work is supported by The Scientific and Technological Research Council of Turkey (TUBİTAK) under Project No, 115M658 and Gazi University Scientific Research Fund under project no 05/2016-21.

Keywords: Cu doped ZnO, electrical characterization, gas sensing, zeolite

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Authors: A. Attaf A., I. Bouhaf Kharkhachi

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Spray ultrasonic deposition technique of tin disulfide (SnS2) thin films know wide application due to their adequate physicochemical properties for microelectronic applications and especially for solar cells. SnS2 film was deposited by spray ultrasonic technique, on pretreated glass substrates at well-determined conditions.The effect of SnS2 concentration on different optical properties of SnS2 Thin films, such us MEB, XRD, and UV spectroscopy visible spectrum was investigated. MEB characterization technique shows that the morphology of this films is uniform, compact and granular. x-ray diffraction study detects the best growth crystallinity in hexagonal structure with preferential plan (001). The results of UV spectroscopy visible spectrum show that films deposited at 0.1 mol/l is large transmittance greater than 25% in the visible region.The band gap energy is 2.54 Ev for molarity 0.1 mol/l.

Keywords: MEB, thin disulfide, thin films, ultrasonic spray, X-Ray diffraction, UV spectroscopy visible

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Authors: Yushinta Fujaya, Andi Ivo Asphama, Andi Parenrengi, Andi Tenriulo

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Blue Swimming crab (Portunus pelagicus) is an important commercial species throughout the subtropical waters and as such constitutes part of the fisheries resources. Data are lacking on the morphological variations of selected fast-growing crabs reared in a pond. This study aimed to analyze the morphological and molecular character of a selected fast-growing crab reared in ponds in South of Sulawesi. The crab seeds were obtained from local fish-trap and hatchery. A study on the growth was carried out in the population of crabs. The dimensions analyzed were carapace width (CW) measured after 3 months of grow out. Morphological character states were examined based on the pattern of spots on the carapace. Molecular analysis was performed using RAPD (Random Amplified Polymorphic DNA). Genetic distance was analysed using TFPGA (Tools for Population Genetic Analyses) version 1.3. The results showed that there were variations in the growth of crabs. These crabs clustered morphologically into three quite distinct groups. The crab with white spots irregularly spread over its carapace was the largest size while the crab with large white spots scattered over the carapace was the smaller size (3%). The crab with small white spots scattered over the carapace was the smallest size found in this study. Molecular analysis showed that there are morphologically and genetically different between groups of crabs. Genetic distances among crabs ranged from 0.1527 to 0.5856. Thus, this study provides information the use of white spots pattern over carapace as indicators to identify the type of blue swimming crabs.

Keywords: crab, portunus pelagicus, morphology, RAPD, Carapace

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Authors: Vatasta Koul, Vaibhav Sharma, Ayush Gupta, Rajesh Yadav

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Exploratory missions to Mars and Titan have increased recently with various endeavors to find an alternate home to humankind. The use of surface rovers has its limitations due to rugged and uneven surfaces of these planetary bodies. The use of aerial robots requires the complete aerodynamic characterization of these vehicles in the atmospheric conditions of these planetary bodies. The dynamic stall phenomenon is extremely important for rotary wings performance under low Reynolds number that can be encountered in Martian and Titan’s atmosphere. The current research focuses on the aerodynamic characterization and exploration of the dynamic stall phenomenon of two different airfoils viz. E387 and Selig-Donovan7003 in Martian and Titan’s atmosphere at low Reynolds numbers of 10000 and 50000. The two-dimensional numerical simulations are conducted using commercially available finite volume solver with multi-species non-reacting mixture of gases as the working fluid. The k-epsilon (k-ε) turbulence model is used to capture the unsteady flow separation and the effect of turbulence. The dynamic characteristics are studied at a fixed different constant rotational extreme of angles of attack. This study of airfoils at different low Reynolds number and atmospheric conditions on Mars and Titan will be resulting in defining the aerodynamic characteristics of these airfoils for unmanned aerial missions for outer space exploration.

Keywords: aerodynamics, dynamic stall, E387, SD7003

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Authors: S. Merazga, F. Boudeffar, A. Bouaoua, A. Cheriet, M. Berouaken, M. Mebarki, K. Ayouz, N. Gabouze

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Several anode materials as transition metal oxides (Fe3O4, SnO2 a, SnO2, LiCoO2, and Li₄Ti₅O₁₂) has been used. Although titanium oxide has attracted great attention as a; superior electrode for Li-ion batteries due tohis excellent characteristic such as: high capacity, low cost and non-toxicity. In this work, the Synthesis and Characterization of Si Doped Li₄Ti₅O₁₂ with hydrothermal Method was electrochemically evaluated. The SEM images shows that the morphology of LTO powders sizes in the range 70nm.The electrochemical properties of synthesizer nanopowders are investigated for use as an anode active material for lithium-ion batteries by galvanostatic techniques in Li-half cells, obtaining reversible discharge capacity of 173.8 mAh/g at 0.1C even upon 100 cycles.Though the doped powders exhibit an upgrade in The electrical conductivity , This is suitable for use as a high-power cathode material for lithium-ion batteries.

Keywords: LTO, li-ion, battteries, anode

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Authors: Fangting Gao

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With the accelerated pace of industrialization and urbanization, the economic level has been significantly improved, and at the same time, the air quality situation has also become a focus of attention, which not only affects people's health but also has certain impacts on the economy and ecology. As the capital city of China, the air quality situation in Beijing has attracted much attention. In this paper, based on the day-by-day PM2.5, PM10, CO, NO₂, SO₂ and O₃ conditions in Beijing from 2018 to 2022, the characterization of pollutants is launched, and the seasonal decomposition and prediction of the main pollutants, PM2.5, PM10 and O3, are performed in STL. The results of the study show that (1) the overall air quality of Beijing has significantly improved from 2018 to 2022, and the main pollutants are PM2.5, PM10, and O₃; (2) the seasonal intensities of the main pollutants are higher, and they are influenced by seasonal factors; and (3) it is predicted that the O₃ concentration will have a trend of slowly increasing from 2023 to 2026, and the PM10 and PM2.5 pollution situation slowly improves.

Keywords: air pollutants, Beijing, characteristic analysis, STL

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Authors: Sachinkumar Patil, Sonali Patil, Shitalkumar Patil

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Nanoparticles played important role in the biomedicine. New advanced methods having great potential apllication in the diagnosis and therapy of cancer. Now a day’s magnetic nanoparticles used in cancer therapy. Cancer is the major disease causes death. Magnetic nanoparticles show response to the magnetic field on the basis of this property they are used in cancer therapy. Cancer treated with hyperthermia by using magnetic nanoparticles it is unconventional but more safe and effective method. Magnetic nanoparticles prepared by using different innovative techniques that makes particles in uniform size and desired effect. Magnetic nanoparticles already used as contrast media in magnetic resonance imaging. A magnetic nanoparticle has been great potential application in cancer diagnosis and treatment as well as in gene therapy. In this review we will discuss the progress in cancer therapy based on magnetic nanoparticles, mainly including magnetic hyperthermia, synthesis and characterization of magnetic nanoparticles, mechanism of magnetic nanoparticles and application of magnetic nanoparticles.

Keywords: magnetic nanoparticles, synthesis, characterization, cancer therapy, hyperthermia, application

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Authors: Elmira Ghanbari, Jan Van Esch, Stephen J. Picken, Sahil Aggarwal

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Low-molecular-weight organogelators form gels by self-assembly into the crystalline network which immobilizes the organic solvent. For single bisamide organogelator systems, the effect of the molecular structure on the molecular interaction and their self-assembly behavior has been explored. The spatial arrangement of bisamide molecules in the gel-state is driven by a combination of hydrogen bonding and Van der Waals interactions. The hydrogen-bonding pattern between the amide groups of bisamide molecules is regulated by the number of methylene spacers; the even number of methylene spacers between two amide groups, in even-spaced bisamides, leads to the antiparallel position of amide groups within a molecule. An even-spaced bisamide molecule with antiparallel amide groups can make two pairs of hydrogen bonding with the molecules on the same plane. The odd-spaced bisamide with a parallel directionality of amide groups can form four independent hydrogen bonds with four other bisamide molecules on different planes. The arrangement of bisamide molecules in the crystalline state and the interaction of these molecules depends on the molecular structure, particularly the parity of the spacer length between the amide groups in the bisamide molecule. In this study, the directionality of amide groups has been exploited as a structural characteristic to affect the arrangement of molecules in the crystalline state and produce different binary bisamide gelators with different degrees of crystallinities. Single odd- and even-spaced single bisamides were synthesized and blended to produce binary bisamide organogelators to be characterized in order to understand the effect of the different directionality of amide groups on the molecular interaction in the crystalline state. The pattern of molecular interactions between these blended molecules, mixing or phase separation, has been monitored via differential scanning calorimetry (DSC) and crystallography techniques; X-ray powder diffraction (XRD) and Small-angle X-ray scattering (SAXS). The formation of lamellar structures for odd- and even-spaced bisamide gelators was confirmed by using SAXS and XRD techniques. DSC results have shown that binary bisamide organogelators with different parity of methylene spacers (odd-even binary blends) have a higher tendency for phase separation compared to the binary bisamides with the same parity (odd-odd or even-even binary blends). Phase separation in binary odd-even bisamides was confirmed by the presence of individual (100) reflections of odd and even lamellar structures. The structural characteristic of bisamide organogelators, the parity of spacer length in binary systems, is a promising tool to control the arrangement of molecules and their crystalline structure.

Keywords: binary bisamide organogelators, crystalline structure, phase separation, self-assembly behavior

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Authors: Lavinia Ciungu

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We introduce the notion of quantum-Wajsberg algebras by redefining the quantum-MV algebras starting from involutive BE algebras. We give a characterization of quantum-Wajsberg algebras, investigate their properties, and show that, in general, quantum-Wajsberg algebras are not (commutative) quantum-B algebras. We also define the ∨-commutative quantumWajsberg algebras and study their properties. Furthermore, we prove that any Wajsberg algebra (bounded ∨-commutative BCK algebra) is a quantum-Wajsberg algebra, and we give a condition for a quantum-Wajsberg algebra to be a Wajsberg algebra. We prove that Wajsberg algebras are both quantum-Wajsberg algebras and commutative quantum-B algebras. We establish the connection between quantum-Wajsberg algebras and quantum-MV algebras, proving that the quantum-Wajsberg algebras are definitionally equivalent to quantum-MV algebras. We show that, in general, the quantum-Wajsberg algebras are not commutative quantum-B algebras, and if a quantum-Wajsberg algebra is self-distributive, then the corresponding quantum-MV algebra is an MV algebra.

Keywords: quantum-Wajsberg algebra, quantum-MV algebra, MV algebra, Wajsbergalgebra, BE algebra, quantum-B algebra

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Authors: Rauan Sakenov, Peter Bukovics, Peter Gaszler, Veronika Tokacs-Kollar, Beata Bugyi

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FH2 (formin homology-2) domains of several proteins, collectively known as formins, including DAAM, DAAM1 and mDia1, promote G-actin nucleation and elongation. FH2 domains of these formins exist as oligomers. Chain dimerization by ring structure formation serves as a structural basis for actin polymerization function of FH2 domain. Proper single chain configuration and specific interactions between its various regions are necessary for individual chains to form a dimer functional in G-actin nucleation and elongation. FH1 and WH2 domain-containing formins were shown to behave as intrinsically disordered proteins. Thus, the aim of this research was to study structural dynamics of FH2 domain of DAAM. To investigate structural features of FH2 domain of DAAM, molecular dynamics simulation of chain A of FH2 domain of DAAM solvated in water box in 50 mM NaCl was conducted at temperatures from 293.15 to 353.15K, with VMD 1.9.2, NAMD 2.14 and Amber Tools 21 using 2z6e and 1v9d PDB structures of DAAM was obtained on I-TASSER webserver. Calcium and ATP bound G-actin 3hbt PDB structure was used as a reference protein with well-described structural dynamics of denaturation. Topology and parameter information of CHARMM 2012 additive all-atom force fields for proteins, carbohydrate derivatives, water and ions were used in NAMD 2.14 and ff19SB force field for proteins in Amber Tools 21. The systems were energy minimized for the first 1000 steps, equilibrated and produced in NPT ensemble for 1ns using stochastic Langevin dynamics and the particle mesh Ewald method. Our root-mean square deviation (RMSD) analysis of molecular dynamics of chain A of FH2 domains of DAAM revealed similar insignificant changes of total molecular average RMSD values of FH2 domain of these formins at temperatures from 293.15 to 353.15K. In contrast, total molecular average RMSD values of G-actin showed considerable increase at 328K, which corresponds to the denaturation of G-actin molecule at this temperature and its transition from native, ordered, to denatured, disordered, state which is well-described in the literature. RMSD values of lasso and tail regions of chain A of FH2 domain of DAAM exhibited higher than total molecular average RMSD at temperatures from 293.15 to 353.15K. These regions are functional in intra- and interchain interactions and contain highly conserved tryptophan residues of lasso region, highly conserved GNYMN sequence of post region and amino acids of the shell of hydrophobic pocket of the salt bridge between Arg171 and Asp321, which are important for structural stability and ordered state of FH2 domain of DAAM and its functions in FH2 domain dimerization. In conclusion, higher than total molecular average RMSD values of lasso and post regions of chain A of FH2 domain of DAAM may explain disordered state of FH2 domain of DAAM at temperatures from 293.15 to 353.15K. Finally, absence of marked transition, in terms of significant changes in average molecular RMSD values between native and denatured states of FH2 domain of DAAM at temperatures from 293.15 to 353.15K, can make it possible to attribute these formins to the group of intrinsically disordered proteins rather than to the group of intrinsically ordered proteins such as G-actin.

Keywords: FH2 domain, DAAM, formins, molecular modelling, computational biophysics

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Authors: A. Alshebani, Y. Swesi, S. Mrayed, F. Altaher

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This paper present some preliminary work on the preparation and physicochemical caracterization of nanocomposite MFI-alumina structures based on alumina hollow fibres. The fibers are manufactured by a wet spinning process. α-alumina particles were dispersed in a solution of polysulfone in NMP. The resulting slurry is pressed through the annular gap of a spinneret into a precipitation bath. The resulting green fibres are sintered. The mechanical strength of the alumina hollow fibres is determined by a three-point-bending test while the pore size is characterized by bubble-point testing. The bending strength is in the range of 110 MPa while the average pore size is 450 nm for an internal diameter of 1 mm and external diameter of 1.7 mm. To characterize the MFI membranes various techniques were used for physicochemical characterization of MFI–ceramic hollow fibres membranes: The nitrogen adsorption, X-ray diffractometry, scanning electron microscopy combined with X emission microanalysis. Scanning Electron Microscopy (SEM) and Energy Dispersive Microanalysis by the X-ray were used to observe the morphology of the hollow fibre membranes (thickness, infiltration into the carrier, defects, homogeneity). No surface film, has been obtained, as observed by SEM and EDX analysis and confirmed by high temperature variation of N2 and CO2 gas permeances before cation exchange. Local analysis and characterise (SEM and EDX) and overall (by ICP elemental analysis) were conducted on two samples exchanged to determine the quantity and distribution of the cation of cesium on the cross section fibre of the zeolite between the cavities.

Keywords: physicochemical characterization of MFI, ceramic hollow fibre, CO2, ion-exchange

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Authors: Richa Dhingra, Monika, Manav Malhotra, Tilak Raj Bhardwaj, Neelima Dhingra

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5-Alpha-reductases (5AR), a membrane bound, NADPH dependent enzyme and convert male hormone testosterone (T) into more potent androgen dihydrotestosterone (DHT). DHT is the required for the development and function of male sex organs, but its overproduction has been found to be associated with physiological conditions like Benign Prostatic Hyperplasia (BPH). Thus the inhibition of 5ARs could be a key target for the treatment of BPH. In present study, 2D and 3D Quantitative Structure Activity Relationship (QSAR) pharmacophore models have been generated for 5AR based on known inhibitory concentration (IC₅₀) values with extensive validations. The four featured 2D pharmacophore based PLS model correlated the topological interactions (–OH group connected with one single bond) (SsOHE-index); semi-empirical (Quadrupole2) and physicochemical descriptors (Mol. wt, Bromines Count, Chlorines Count) with 5AR inhibitory activity, and has the highest correlation coefficient (r² = 0.98, q² =0.84; F = 57.87, pred r² = 0.88). Internal and external validation was carried out using test and proposed set of compounds. The contribution plot of electrostatic field effects and steric interactions generated by 3D-QSAR showed interesting results in terms of internal and external predictability. The well validated 2D Partial Least Squares (PLS) and 3D k-nearest neighbour (kNN) models were used to search novel 5AR inhibitors with different chemical scaffold. To gain more insights into the molecular mechanism of action of these steroidal derivatives, molecular docking and in silico absorption, distribution, metabolism, and excretion (ADME) studies were also performed. Studies have revealed the hydrophobic and hydrogen bonding of the ligand with residues Alanine (ALA) 63A, Threonine (THR) 60A, and Arginine (ARG) 456A of 4AT0 protein at the hinge region. The results of QSAR, molecular docking, in silico ADME studies provide guideline and mechanistic scope for the identification of more potent 5-Alpha-reductase inhibitors (5ARI).

Keywords: 5α-reductase inhibitor, benign prostatic hyperplasia, ligands, molecular docking, QSAR

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Authors: M. Chňapek, M. Tomka, R. Peroutková, Z. Gálová

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Processes of plant breeding, testing and licensing of new varieties, patent protection in seed production, relations in trade and protection of copyright are dependent on identification, differentiation and characterization of plant genotypes. Therefore, we focused our research on utilization of wheat storage proteins as genetic markers suitable not only for differentiation of individual genotypes, but also for identification and characterization of their considerable properties. We analyzed a collection of 102 genotypes of bread wheat (Triticum aestivum L.), 41 genotypes of spelt wheat (Triticum spelta L.), and 35 genotypes of durum wheat (Triticum durum Desf.), in this study. Our results show, that genotypes of bread wheat and durum wheat were homogenous and single line, but spelt wheat genotypes were heterogenous. We observed variability of HMW-GS composition according to environmental factors and level of breeding and predict technological quality on the basis of Glu-score calculation.

Keywords: genotype identification, HMW-GS, wheat quality, polymorphism

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Authors: Y. Z. Gad

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Disorders of Sex Development (DSD) are defined as congenital conditions in which development of chromosomal, gonadal or anatomical sex is atypical. The DSD are relatively prevalent in Egypt. In spite of that, the relative rarity of the individual disease types or their molecular pathologies frequently resulted in reporting on single or few cases. This augmented the challenging nature of phenotype-genotype correlation in this disease group and its utilization in the management of such medical emergency. Through critical assessment of the published DSD reports, the current review aims at analyzing the clinical characteristics of the various DSD forms in relation to the underlying molecular pathologies. A systematic literature search was done in Pubmed, using relevant keywords (Egypt versus DSD, genital ambiguity or ambiguous genitalia, the old terms of 'intersex, hermaphroditism and pseudohermaphroditism', and a list of the DSD entities and their related genes). The search yielded 24 reports of molecular data in Egyptian patients presenting with ambiguous genitalia. However, only 21 publications fulfilled the criteria of inclusion of detailed clinical descriptions and definitive molecular diagnoses of individual patients. Curation of the data yielded a total of 53 cases that were ascertained from 40 families. Fifty-one patients present with ambiguous genitalia only while 2 had multiple congenital anomalies. Parental consanguinity was noted in 60% of cases. Sex of rearing at initial presentation was female in 75% and 60% in 46,XY and 46,XX DSD cases, respectively. The external genital phenotype in 2/3 of the 46,XY DSD cases showed moderate undermasculinization [Quigley scores 3 & 4] and 1/3 had severe presentations [scores 5 & 6]. For 46,XX subjects, 1 had severe virilization of the external genitalia while 8 had moderate phenotype. Hormonal data were inconclusive or contradictory to final diagnosis in a forth of cases. Collectively, 31 families [31/40, 77.5%] with 46,XY DSD had molecular defects in the genes, 5 alpha reductase 2 (SRD5A2) [12/31], 17 beta-hydroxysteroid dehydrogenase 3 [8/31], androgen receptor [7/31], Steroidogenic factor 1 [2/31], luteinizing hormone receptor [1/31], and fibroblast growth factor receptor 1 [1/31]. In a multiethnic study, 9 families afflicted with 46,XX DSD due to 11 beta hydroxylase (CYP11B1) deficiency were documented. Two recurrent mutations, G34R and N160D, in SRD5A2 were present, respectively, in 42 and 17% of cases. Similarly, 4 recurrent mutations resulted in 89% of the CYP11B1 presentations. In conclusion, this analysis highlights the importance of autosomal recessive inheritance and inbreeding among DSD presentations, the importance of founder effect in at least 2 disorders, the difficulties in relating the genotype with the indeterminate genital phenotype, the under-reporting of some DSD subtypes, and the notion that the reported mutational profiles among Egyptian DSD cases are relatively different from those reported in other ethnic groups.

Keywords: disorders of sex development, genital ambiguity, mutation, molecular diagnosis, Egypt

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Authors: Chunyang Miao, Bingxin Li, Shanglong Ning, Christopher J. B. Ford

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While it is challenging to fabricate electronic devices close to atomic dimensions in conventional top-down lithography, molecular electronics is promising to help maintain the exponential increase in component densities via using molecular building blocks to fabricate electronic components from the bottom up. It offers smaller, faster, and more energy-efficient electronic and photonic systems. A self-assembled monolayer (SAM) of molecules is a layer of molecules that self-assembles on a substrate. They are mechanically flexible, optically transparent, low-cost, and easy to fabricate. A large-area multi-layer structure has been designed and investigated by the team, where a SAM of designed molecules is sandwiched between graphene and gold electrodes. Each molecule can act as a quantum dot, with all molecules conducting in parallel. When a source-drain bias is applied, significant current flows only if a molecular orbital (HOMO or LUMO) lies within the source-drain energy window. If electrons tunnel sequentially on and off the molecule, the charge on the molecule is well-defined and the finite charging energy causes Coulomb blockade of transport until the molecular orbital comes within the energy window. This produces ‘Coulomb diamonds’ in the conductance vs source-drain and gate voltages. For different tunnel barriers at either end of the molecule, it is harder for electrons to tunnel out of the dot than in (or vice versa), resulting in the accumulation of two or more charges and a ‘Coulomb staircase’ in the current vs voltage. This nanostructure exhibits highly reproducible Coulomb-staircase patterns, together with additional oscillations, which are believed to be attributed to molecular vibrations. Molecules are more isolated than semiconductor dots, and so have a discrete phonon spectrum. When tunnelling into or out of a molecule, one or more vibronic states can be excited in the molecule, providing additional transport channels and resulting in additional peaks in the conductance. For useful molecular electronic devices, achieving the optimum orbital alignment of molecules to the Fermi energy in the leads is essential. To explore it, a drop of ionic liquid is employed on top of the graphene to establish an electric field at the graphene, which screens poorly, gating the molecules underneath. Results for various molecules with different alignments of Fermi energy to HOMO have shown highly reproducible Coulomb-diamond patterns, which agree reasonably with DFT calculations. In summary, this large-area SAM molecular junction is a promising candidate for future electronic circuits. (1) The small size (1-10nm) of the molecules and good flexibility of the SAM lead to the scalable assembly of ultra-high densities of functional molecules, with advantages in cost, efficiency, and power dissipation. (2) The contacting technique using graphene enables mass fabrication. (3) Its well-observed Coulomb blockade behaviour, narrow molecular resonances, and well-resolved vibronic states offer good tuneability for various functionalities, such as switches, thermoelectric generators, and memristors, etc.

Keywords: molecular electronics, Coulomb blokade, electron-phonon coupling, self-assembled monolayer

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Authors: Sasan Talebnezhad, Parviz Hamidia

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GPC and RMS analysis showed no distinct difference between PE 100 On, Off, and Reference grade. But FTIR spectra and multiple endothermic peaks obtained from SSA analysis, attributed to heterogeneity of ethylene sequence length, lamellar thickness and also the non-uniformity of short chain branching, showed sharp discrepancy and proposed a blend structure of high-density polyethylenes in PE 100 grade. Catalysis along with process parameters dictates poly blend PE 100 structure. This in-reactor blend is a mixture of compatible co-crystallized phases with different crystalinity, forming a physical semi hard and soft segment network responsible for improved impact properties in PE 100 pipe grade. We propose a new approach for PE100 evaluation that is more efficient than normal microstructure characterization.

Keywords: HDPE, pipe grade, in-reactor blend, hard and soft segments

Procedia PDF Downloads 441

Authors: Elisa Y. M. Ang, Teng Yong Ng, Jingjie Yeo, Rongming Lin, Zishun Liu, K. R. Geethalakshmi

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By stacking carbon nanotubes (CNT) one on top of another, single layer CNT arrays can perform water-salt separation with ultra-high permeability and selectivity. Such outer-wall CNT slit membrane is named as the transverse flow CNT membrane. By adjusting the slit size between neighboring CNTs, the membrane can be configured to sieve out different solutes, right down to the separation of monovalent salt ions from water. Molecular dynamics (MD) simulation results show that the permeability of transverse flow CNT membrane is more than two times that of conventional axial-flow CNT membranes, and orders of magnitude higher than current reverse osmosis membrane. In addition, by carrying out MD simulations with different CNT size, it was observed that the variance in desalination performance with CNT size is small. This insensitivity of the transverse flow CNT membrane’s performance to CNT size is a distinct advantage over axial flow CNT membrane designs. Not only does the membrane operate well under constant pressure desalination operation, but MD simulations further indicate that oscillatory operation can further enhance the membrane’s desalination performance, making it suitable for operation such as electrodialysis reversal. While there are still challenges that need to be overcome, particularly on the physical fabrication of such membrane, it is hope that this versatile membrane design can bring the idea of using low dimensional structures for desalination closer to reality.

Keywords: carbon nanotubes, membrane desalination, transverse flow carbon nanotube membrane, molecular dynamics

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Authors: Huda Qari, I. A. Hassan

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The brown alga Padina boryanawas was used for bioassay of polycyclic aromatic hydrocarbons (PAHs) accumulation at the seashore of Jeddah city. PAHs were determined in the coastal water and algal tissues by GC-MS. Acenaphthene (Ace) and dibenzo (a,h) anthracene (dB(a,h)An) were the main PAHs in seawater (50.02 and 46.18) and algal tissues (64.67 and 72.45), respectively. The ratios of low molecular weight/high molecular weight hydrocarbons (1.76 – 1.44), fluoranthene/pyrene (1.57 – 1.52) and phenanthrene/anthracene (0.86 – 0.67) in seawater and algal tissues, respectively, indicated the origin of the PAHs to be mainly petrogenic. This study has demonstrated the utility of using Padina boryanawas as a biomonitor of PAH contamination and bioavailability in the coastal waters.

Keywords: polycyclic aromatic hydrocarbons, Padina boryanawas, bioaccumulation, waste water

Procedia PDF Downloads 283

Authors: Parnaz Boodagh, Danila Vella, Antonio Damore, Laura Modica De Mohac, Sang-Ho Ye, Garret Coyan, Gaetano Burriesci, William Wagner, Federica Cosentino

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The use of cardiac patches is among the main therapeutic solution for cardiovascular diseases, a leading mortality cause in the world with an increasing trend, responsible of 19 millions deaths in 2020. Several classes of biomaterials serve that purpose, both of synthetic origin and biological derivation, and many bioengineered treatment alternatives were proposed to satisfy two main requirements, providing structural support and promoting tissue remodeling. The objective of this paper is to compare the mechanical properties and the characterization of four cardiac patches: the Adeka, PhotoFix, CorPatch, and CardioCel patches. In vitro and in vivo tests included: biaxial, uniaxial, ball burst, suture retention for mechanical characterization; 2D surface topography, 3D volume and microstructure, and histology assessments for structure characterization; in vitro test to evaluate platelet deposition, calcium deposition, and macrophage polarization; rat right ventricular outflow tract (RVOT) models at 8- and 16-week time points to characterize the patch-host interaction. Lastly, the four patches were used to produce four stented aortic valve prosthesis, subjected to hydrodynamic assessment as well as durability testing to verify compliance with the standard ISO.

Keywords: cardiac patch, cardiovascular disease, cardiac repair, blood contact biomaterial

Procedia PDF Downloads 144

Authors: Samir Hmaimou, Marouane Ait Lahcen, Mohamed Adardour, Mohamed Maatallah, Abdesselam Baouid

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Due to (3 + 2) cycloaddition and condensation reaction, a wide range of synthetic routes can be used to obtain biologically active heterocyclic compounds. Condensation and (3+2) cycloaddition reactions in heterocyclic syntheses are versatile due to the wide variety of possible combinations of several atoms of the reactants. In this article, we first outline the synthesis of benzodiazepine 4 with two dipolarophilic centers (C=C and C=N) by condensation reaction. Then, we use it for cycloaddition reactions (3+2) with nitrile oxides to prepare oxadiazole-benzodiazepines and pyrazole-benzodiazepine compounds. ¹H and ¹³C NMR are used to establish all the structures of the synthesized products. These condensation and cycloaddition reactions were then analyzed using density functional theory (DFT) calculations at the B3LYP/6-311G(d,p) theoretical level. In this study, the mechanism of the one-step cycloaddition reaction was investigated. Molecular electrostatic potential (MEP) was used to identify the electrophilic and nucleophilic attack sites of the molecules studied. Additionally, Fukui investigations (electrophilic f- and nucleophilic f+) in the various reaction centers of the reactants demonstrate that, whether in the condensation reaction or cycloaddition, the reaction proceeds through the atomic centers with the most important Fukui functions, which is in full agreement with experimental observations. In the condensation reaction, thermodynamic control of regio, chemo, and stereoselectivity is observed, while those of cycloaddition are subject to kinetic control.

Keywords: cycloaddition reaction, regioselectivity, mechanism reaction, NMR analysis

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Authors: A. I. Khalafalla, K. A. Al-Busada, I. M. El-Sabagh

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Pox and pox-like diseases of camels are a group of exanthematous skin conditions that have become increasingly important economically. They may be caused by three distinct viruses: camelpox virus (CMPV), camel contagious ecthyma virus (CCEV) and camel papillomavirus (CAPV). These diseases are difficult to differentiate based on clinical presentation in disease outbreaks. Molecular methods such as PCR targeting species-specific genes have been developed and used to identify CMPV and CCEV, but not simultaneously in a single tube. Recently, multiplex PCR has gained reputation as a convenient diagnostic method with cost- and time–saving benefits. In the present communication, we describe the development, optimization and validation a multiplex PCR assays able to detect simultaneously the genome of the three viruses in one single test allowing for rapid and efficient molecular diagnosis. The assay was developed based on the evaluation and combination of published and new primer sets, and was applied to the detection of 110 tissue samples. The method showed high sensitivity, and the specificity was confirmed by PCR-product sequencing. In conclusion, this rapid, sensitive and specific assay is considered a useful method for identifying three important viruses in specimens from camels and as part of a molecular diagnostic regime.

Keywords: multiplex PCR, diagnosis, pox and pox-like diseases, camels

Procedia PDF Downloads 463