Search results for: laboratory molecular diagnostics

Authors: Samaneh Nabavi, Hadi Shirzad, Somayeh Khanjani, Shirin Jalili

Abstract:

Quantum dots (QDs) are semiconductor nanocrystals that exhibit intrinsic optical and electrical properties that are size dependent due to the quantum confinement effect. Quantum confinement is brought about by the fact that in bulk semiconductor material the electronic structure consists of continuous bands, and that as the size of the semiconductor material decreases its radius becomes less than the Bohr exciton radius (the distance between the electron and electron-hole) and discrete energy levels result. As a result QDs have a broad absorption range and a narrow emission which correlates to the band gap energy (E), and hence QD size. QDs can thus be tuned to give the desired wavelength of fluorescence emission.Due to their unique properties, QDs have attracted considerable attention in different scientific areas. Also, they have been considered for forensic applications in recent years. The ability of QDs to fluoresce up to 20 times brighter than available fluorescent dyes makes them an attractive nanomaterial for enhancing the visualization of latent fingermarks, or poorly developed fingermarks. Furthermore, the potential applications of QDs in the detection of nitroaromatic explosives, such as TNT, based on directive fluorescence quenching of QDs, electron transfer quenching process or fluorescence resonance energy transfer have been paid to attention. DNA analysis is associated tightly with forensic applications in molecular diagnostics. The amount of DNA acquired at a criminal site is inherently limited. This limited amount of human DNA has to be quantified accurately after the process of DNA extraction. Accordingly, highly sensitive detection of human genomic DNA is an essential issue for forensic study. QDs have also a variety of advantages as an emission probe in forensic DNA quantification.

Keywords: forensic science, quantum dots, DNA typing, explosive sensor, fingermark analysis

Procedia PDF Downloads 825

Authors: Igor B. Sivaev

Abstract:

Design of molecular machines is an extraordinary growing and very important area of research that it was recognized by awarding Sauvage, Stoddart and Feringa the Nobel Prize in Chemistry in 2016 'for the design and synthesis of molecular machines'. Based on the type of motion being performed, molecular machines can be divided into two main types: molecular motors and molecular switches. Molecular switches are molecules or supramolecular complexes having bistability, i.e., the ability to exist in two or more stable forms, among which may be reversible transitions under external influence (heating, lighting, changing the medium acidity, the action of chemicals, exposure to magnetic or electric field). Molecular switches are the main structural element of any molecular electronics devices. Therefore, the design and the study of molecules and supramolecular systems capable of performing mechanical movement is an important and urgent problem of modern chemistry. There is growing interest in molecular switches and other devices of molecular electronics based on transition metal complexes; therefore choice of suitable stable organometallic unit is of great importance. An example of such unit is bis(dicarbollide) complexes of transition metals [3,3’-M(1,2-C₂B₉H₁₁)₂]ⁿ⁻. The control on the ligand rotation in such complexes can be reached by introducing substituents which could provide stabilization of certain rotamers due to specific interactions between the ligands, on the one hand, and which can participate as Lewis bases in complex formation with external metals resulting in a change in the rotation angle of the ligands, on the other hand. A series of isomeric methyl sulfide derivatives of cobalt bis(dicarbollide) complexes containing methyl sulfide substituents at boron atoms in different positions of the pentagonal face of the dicarbollide ligands [8,8’-(MeS)₂-3,3’-Co(1,2-C₂B₉H₁₀)₂]⁻, rac-[4,4’-(MeS)₂-3,3’-Co(1,2-C₂B₉H₁₀)₂]⁻ and meso-[4,7’-(MeS)₂-3,3’-Co(1,2-C₂B₉H₁₀)₂]⁻ were synthesized by the reaction of CoCl₂ with the corresponding methyl sulfide carborane derivatives [10-MeS-7,8-C₂B₉H₁₁)₂]⁻ and [10-MeS-7,8-C₂B₉H₁₁)₂]⁻. In the case of asymmetrically substituted cobalt bis(dicarbollide) complexes the corresponding rac- and meso-isomers were successfully separated by column chromatography as the tetrabutylammonium salts. The compounds obtained were studied by the methods of ¹H, ¹³C, and ¹¹B NMR spectroscopy, single crystal X-ray diffraction, cyclic voltammetry, controlled potential coulometry and quantum chemical calculations. It was found that in the solid state, the transoid- and gauche-conformations of the 8,8’- and 4,4’-isomers are stabilized by four intramolecular CH···S(Me)B hydrogen bonds each one (2.683-2.712 Å and 2.709-2.752 Å, respectively), whereas gauche-conformation of the 4,7’-isomer is stabilized by two intramolecular CH···S hydrogen bonds (2.699-2.711 Å). The existence of the intramolecular CH·S(Me)B hydrogen bonding in solutions was supported by the 1H NMR spectroscopy. These data are in a good agreement with results of the quantum chemical calculations. The corresponding iron and nickel complexes were synthesized as well. The reaction of the methyl sulfide derivatives of cobalt bis(dicarbollide) with various labile transition metal complexes results in rupture of intramolecular hydrogen bonds and complexation of the methyl sulfide groups with external metal. This results in stabilization of other rotational conformation of cobalt bis(dicarbollide) and can be used in design of molecular switches. This work was supported by the Russian Science Foundation (16-13-10331).

Keywords: molecular switches, NMR spectroscopy, single crystal X-ray diffraction, transition metal bis(dicarbollide) complexes, quantum chemical calculations

Procedia PDF Downloads 147

Authors: Ali M. EL-Soll

Abstract:

Physical properties of Sarir waxy crude oil was investigated, pour-point was determined using ASTM D-79 procedure, paraffin content and carbon number distribution of the paraffin was determined using gas liquid Chromatography(GLC), polymeric additives were prepared and their structures were confirmed using IR spectrophotometer. The molecular weight and molecular weigh distribution of these additives were determined by gel permeation chromatography (GPC). the performance of the synthesized additives as pour-point depressants was evaluated, for the mentioned crude oil.

Keywords: sarir, waxy, crude, pour point, depressants

Procedia PDF Downloads 435

Authors: A. Didaoui, N. Benhalima, M. Elkeurti, A. Chouaih, F. Hamzaoui

Abstract:

The monomer and dimer structures of the title molecule have been obtained from density functional theory (DFT) B3LYP method with 6-31G(d,p) as basis set calculations. The optimized geometrical parameters obtained by B3LYP/6-31G(d,p) method show good agreement with experimental X-ray data. The polarizability and first order hyperpolarizability of the title molecule were calculated and interpreted. The intermolecular N–H•••O hydrogen bonds are discussed in dimer structure of the molecule. The vibrational wave numbers and their assignments were examined theoretically using the Gaussian 03 set of quantum chemistry codes. The predicted frontier molecular orbital energies at B3LYP/6-31G(d,p) method set show that charge transfer occurs within the molecule. The frontier molecular orbital calculations clearly show the inverse relationship of HOMO–LUMO gap with the total static hyperpolarizability. The results also show that N-(2-Methylphenyl)-2-nitrobenzenesulfonamide molecule may have nonlinear optical (NLO) comportment with non-zero values.

Keywords: DFT, Gaussian 03, NLO, N-(2-Methylphenyl)-2-nitrobenzenesulfonamide, polarizability

Procedia PDF Downloads 302

Authors: R. Vishnu, K. S. Reddy, Amrendra Kumar

Abstract:

The present guideline for the construction of flexible pavement in India, IRC 37: 2012 recommends to use viscous grade VG 40 bitumen in both wearing and binder bituminous layers. However, most of the bitumen production plants in India are unable to produce the air-blown VG40 grade bitumen. This requires plant’s air-blowing technique modification, and often the manufactures finds it as uneconomical. In this context, stiffer grade bitumen can be produced if bitumen is modified. Gilsonite, which is naturally occurring asphalt have been found to be used for increasing the stiffness of binders. The present study evaluates the physical, rheological characteristics of Gilsonite modified binders and the performance characteristics of these binders when used in the mix.

Keywords: bitumen, gilsonite, stiffness, laboratory evaluation

Procedia PDF Downloads 444

Authors: Strahinja Kovačević, Sanja Podunavac-Kuzmanović, Lidija Jevrić, Milica Karadžić

Abstract:

The present study is based on the quantitative structure-activity relationship (QSAR) analysis of eighteen compounds with anti-prion activity. The structures and anti-prion activities (expressed in response units, RU%) of the analyzed compounds are taken from CHEMBL database. In the first step of analysis 85 molecular descriptors were calculated and based on them the hierarchical cluster analysis (HCA) and principal component analysis (PCA) were carried out in order to detect potential significant similarities or dissimilarities among the studied compounds. The calculated molecular descriptors were physicochemical, lipophilicity and ADMET (absorption, distribution, metabolism, excretion and toxicity) descriptors. The first stage of the QSAR analysis was simple linear regression modeling. It resulted in one acceptable model that correlates Henry's law constant with RU% units. The obtained 2D-QSAR model was validated by cross-validation as an internal validation method. The validation procedure confirmed the model’s quality and therefore it can be used for prediction of anti-prion activity. The next stage of the analysis of anti-prion activity will include 3D-QSAR and molecular docking approaches in order to select the most promising compounds in treatment of prion diseases. These results are the part of the project No. 114-451-268/2016-02 financially supported by the Provincial Secretariat for Science and Technological Development of AP Vojvodina.

Keywords: anti-prion activity, chemometrics, molecular modeling, QSAR

Procedia PDF Downloads 276

Authors: M. F. Elzarei, A. M. Alseaf

Abstract:

Hundred uncorrelated animal and thirty six markers were used in this study to study the molecular characterization of Saudi native Ardi goat (BM18189, ILSTS030, INRA005, OarFCB48, BM2113, ILSTS033, INRA023, RM088, CSRD247, ILSTS034, INRA063, SRCRSP1, ILSTS002, ILSTS044, INRA172, SRCRSP5, ILSTS005, ILSTS049, MAF70, SRCRSP8, ILSTS011, ILSTS058, OarAE54, SRCRSP9, ILSTS019, ILSTS059, OARCP34, TGLA53, ILSTS022, ILSTS082, OARE129, TGLA73, ILSTS029, ILSTS087, OARE193, and RM004). Ardi goat showed high variability. The mean number of alleles per locus ranged from 5 in SRCRSP1 locus to 13.5 in CSRD247 locus. Gene diversities varied within a wide range, from 0.53 in ILSTS002 locus to 0.86 in RM088 locus. Hardy-Weinberg equilibrium was tested in order to evaluate the significance of inbreeding occurring in each locus in Ardi population. Only SRCRSP9, INRA005, ILSTS030 loci showed significance in this way.

Keywords: molecular characterization, microsatellite markers, Ardi goats, Hardy-Weinberg equilibrium

Procedia PDF Downloads 310

Authors: Asma Ahmed Aljohani, Mohammed Orif

Abstract:

The concentration of polycyclic aromatic hydrocarbons (PAH) in clam (A. glabrata) was examined in samples collected from Alseef Beach, 30 km south of Jeddah city. Gas chromatography-mass spectrometry (GC-MS) was used to analyse the 14 PAHs. The concentration of total PAHs was found to range from 11.521 to 40.149 ng/gdw with a mean concentration of 21.857 ng/gdw, which is lower compared to similar studies. The lower molecular weight PAHs with three rings comprised 18.14% of the total PAH concentrations in the clams, while the high molecular weight PAHs with four rings, five rings, and six rings account for 81.86%. Diagnostic ratios for PAH source distinction suggested pyrogenic or anthropogenic sources.

Keywords: bivalves, biomonitoring, hydrocarbons, PAHs

Procedia PDF Downloads 73

Authors: Hector Barrios-Piña, Georgia García-Arellano, Salvador García-Rodríguez, Gerardo Bocanegra-García, Shashi Kant

Abstract:

This work shows the methodology of application and the effectiveness of the Flipped Learning technique for Civil Engineering laboratory classes. It was experimented by some of the professors of the Department of Civil Engineering at Tecnológico de Monterrey while teaching their laboratory classes. A total of 28 videos were created. The videos primarily demonstrate instructions of the experimental practices other than the usage of tools and materials. The technique allowed the students to prepare for their classes in advance. A survey was conducted on the participating professors and students (semester of August-December 2019) to quantify the effectiveness of the Flipped Learning technique. The students reported it as an excellent way of improving their learning aptitude, including self-learning whereas, the professors felt it as an efficient technique for optimizing their class session, which also provided an extra slot for class-interaction. A comparison of grades was analyzed between the students of the traditional classes and with Flipped Learning. It did not distinguish the benefits of Flipped Learning. However, the positive responses from the students and the professors provide an impetus for continuing and promoting the Flipped Learning technique in future classes.

Keywords: flipped learning, laboratory classes, civil engineering, competences development

Procedia PDF Downloads 141

Authors: A. Douka, S. Vouyiouka, L. M. Papaspyridi, D. Korres, C. Papaspyrides

Abstract:

A "green" process was studied for the preparation of partially renewable aliphatic polyesters based on 1,4-butanediol and 1,8-octanediol with various diacids and derivatives, namely diethyl succinate, adipic acid, sebacic acid, 1,12-dodecanedioic acid and 1,14-tetradecanedioic acid. A first step of enzymatic prepolymerization was carried out in the presence of two different solvents, toluene and diphenylether, applying molecular sieves and vacuum, respectively, to remove polycondensation by-products. Poly(octylene adipate) (PE 8.6), poly(octylene dodecanate)(PE 8.12) and poly(octylene tetradecanate) (PE 8.14) were firstly enzymatically produced in toluene using molecular sieves giving however, low-molecular-weight products. Thereafter, the synthesis of PE 8.12 and PE 8.14 was examined under optimized conditions using diphenylether as solvent and a more vigorous by-product removal step, such as application of vacuum. Apart from these polyesters, the optimized process was also implemented for the production of another long-chain polyester-poly(octylene sebacate) (PE 8.10) and a short-chain polyester-poly(butylene succinate) (PE 4.4). Subsequently, bulk post-polymerization in the melt or solid state was performed. SSP runs involved absence of biocatalyst and reaction temperatures (T) in the vicinity of the prepolymer melting point (Tm-T varied between 15.5 up to 4oC). Focusing on PE 4.4 and PE 8.12, SSP took place under vacuum or flowing nitrogen leading to increase of the molecular weight and improvement of the end product physical appearance and thermal properties.

Keywords: aliphatic polyester, enzymatic polymerization, solid state polymerization, Novozym 435

Procedia PDF Downloads 301

Authors: Hamid Karimi, Naegar Mahdavi, Hossein Tayefi Nasrabadi

Abstract:

Spermatozoids production rate and its quality are more important factors in the diagnosis of infertility. Also, spematozids activity have a more important role in fertilization. Some medicinal plants as Asparagus(Asparagus officinalis) has many antioxidant component. Therefore, They can affect testes tissue to production more and high-quality spermatozoids. In this survey, Asparagus root extract is studied on spermatogenesis index in the laboratory mouse testes. Hydro-alcoholic extract of asparagus root is prepared and examined on four group of the mature male mouse. Blank group without extract, group 1,100ml/kg dose, group 2, 200 ml/kg dose and group 3, 300ml/kg dose. Then, mice are euthanized, and testes are removed. Testes are weighted, and paraffinized blocks are prepared. TDI(Tubular Differentiation Index) and SPI(Spermiation Index) are studied on histological sections by light microscope. This study results were showed that TDI and SPI in treatments groups with 200 and 300 ml/kg dose had significant enhancement (P<0.05). Consequently, Extract of Asparagus root can enhance spermatozoid production and, therefore, cause improve fertility in male laboratory mice.

Keywords: histology, spermatozoid, ASP [aragus, testes

Procedia PDF Downloads 144

Authors: Strahinja Kovačević, Sanja Podunavac-Kuzmanović, Lidija Jevrić, Cristina Prandi, Piermichele Kobauri

Abstract:

The present study is based on molecular modeling of a series of twelve 5-(4-substituent-phenoxy)-3-methylfuran-2(5H)-one derivatives which have potential of strigolactones mimics toward Striga hermonthica. The first step of the analysis included the calculation of molecular descriptors which numerically describe the structures of the analyzed compounds. The descriptors ALOGP (lipophilicity), AClogS (water solubility) and BBB (blood-brain barrier penetration), served as the input variables in multiple linear regression (MLR) modeling of germination activity toward S. hermonthica. Two MLR models were obtained. The first MLR model contains ALOGP and AClogS descriptors, while the second one is based on these two descriptors plus BBB descriptor. Despite the braking Topliss-Costello rule in the second MLR model, it has much better statistical and cross-validation characteristics than the first one. The ALOGP and AClogS descriptors are often very suitable predictors of the biological activity of many compounds. They are very important descriptors of the biological behavior and availability of a compound in any biological system (i.e. the ability to pass through the cell membranes). BBB descriptor defines the ability of a molecule to pass through the blood-brain barrier. Besides the lipophilicity of a compound, this descriptor carries the information of the molecular bulkiness (its value strongly depends on molecular bulkiness). According to the obtained results of MLR modeling, these three descriptors are considered as very good predictors of germination activity of the analyzed compounds toward S. hermonthica seeds. This article is based upon work from COST Action (FA1206), supported by COST (European Cooperation in Science and Technology).

Keywords: chemometrics, germination activity, molecular modeling, QSAR analysis, strigolactones

Procedia PDF Downloads 265

Authors: Maria Pintea, Nigel Mason

Abstract:

Induced chemistry is one of the newest pathways in the nanotechnology field with applications in the focused electron beam induced processes for deposition of nm scale structures. Si(OPr)₄ and Ti(OEt)₄ are two of the precursors that have not been so extensively researched, though highly sought for semiconductor and medical applications fields, the two compounds make good candidates for FEBIP and are the subject of velocity slice map imaging analysis for deposition purposes, offering information on kinetic energies, fragmentation channels, and angular distributions. The velocity slice map imaging technique is a method used for the characterization of molecular dynamics of the molecule and the fragmentation channels as a result of induced chemistry. To support the gas-phase analysis, Meso-Bio-Nano simulations of irradiation dynamics studies are employed with final results on Fe(CO)₅ deposited on various substrates. The software is capable of running large scale simulations for complex biomolecular, nano- and mesoscopic systems with applications to thermos-mechanical DNA damage, complex materials, gases, nanoparticles for cancer research and deposition applications for nanotechnology, using a large library of classical potentials, many-body force fields, molecular force fields involved in the classical molecular dynamics.

Keywords: focused electron beam induced deposition, FEBID, induced chemistry, molecular dynamics, velocity map slice imaging

Procedia PDF Downloads 87

Authors: Sundus Mona, Atif Adnan, Babar Ali, Fareeha Arshad, Allah Rakha

Abstract:

Molecular diversity is the variation in the abundance of species. Forensic entomology is a neglected field in Pakistan. Insects collected from the crime scene should be handled by forensic entomologists who are currently virtually non-existent in Pakistan. Correct identification of insect specimen along with knowledge of their biodiversity can aid in solving many problems related to complicated forensic cases. Inadequate morphological identification and insufficient thermal biological studies limit the entomological utility in Forensic Medicine. Recently molecular identification of entomological evidence has gained attention globally. DNA barcoding is the latest and established method for species identification. Only proper identification can provide a precise estimation of postmortem intervals. Arthropods are known to be the first tourists scavenging on decomposing dead matter. The objective of the proposed study was to identify species by molecular techniques and analyze their phylogenetic importance with barcoded necrophagous insect species of early succession on human cadavers. Based upon this identification, the study outcomes will be the utilization of established DNA bar codes to identify carrion feeding insect species for concordant estimation of post mortem interval. A molecular identification method involving sequencing of a 658bp ‘barcode’ fragment of the mitochondrial cytochrome oxidase subunit 1 (CO1) gene from collected specimens of unknown dipteral species from cadavers of Lahore was evaluated. Nucleotide sequence divergences were calculated using MEGA 7 and Arlequin, and a neighbor-joining phylogenetic tree was generated. Three species were identified, Chrysomya megacephala, Chrysomya saffranea, and Chrysomya rufifacies with low genetic diversity. The fixation index was 0.83992 that suggests a need for further studies to identify and classify forensically relevant insects in Pakistan. There is an exigency demand for further research especially when immature forms of arthropods are recovered from the crime scene.

Keywords: molecular diversity, DNA barcoding, species identification, forensically relevant

Procedia PDF Downloads 122

Authors: A. Chouaih, N. Benhalima, N. Boukabcha, R. Rahmani, F. Hamzaoui

Abstract:

Zwitterionic compounds have received the interest of chemists and physicists due to their applications as nonlinear optical materials. Recently, zwitterionic compounds exhibiting high nonlinear optical activity have been investigated. In this context, the molecular electron charge density distribution of the title compound is described accurately using the multipolar model of Hansen and Coppens. The net atomic charge and the molecular dipole moment have been determined in order to understand the nature of inter- and intramolecular charge transfer. The study reveals the nature of intermolecular interactions including charge transfer and hydrogen bonds in the title compound. In this crystal, the molecules form dimers via intermolecular hydrogen bonds. The dimers are further linked by C–H...O hydrogen bonds into chains along the c crystallographic axis. This study has also allowed us to determine various nonlinear optical properties such as molecular electrostatic potential, polarizability, and hyperpolarizability of the title compound.

Keywords: organic compounds, polarizability, hyperpolarizability, dipole moment

Procedia PDF Downloads 396

Authors: Luguang Qi, Chuang Xie

Abstract:

In recent years, there has been an increase in the number of reports on cocrystal polymorphism and stoichiomorphism. However, the research on the factors that influence these phenomena is limited. Herein, picolinamide (PAM), nicotinamide (NAM), and isonicotinamide (INA) were selected as co-formers to form multicomponent solids with 4-chloro-3-sulfamoylbenzoic acid (CSBA). Six new cocrystal forms of CSBA were discovered, and their crystal structures were determined. It was found that PAM and NAM can only form one cocrystal with CSBA, while INA can form up to four cocrystals, including both cocrystal polymorphism and stoichiomorphism. Molecular electrostatic potential analysis and crystal structure analysis showed that the functional group position of PAM limited the diversity of cocrystal synthons, while the lattice energy limited the diversity of cocrystal synthons when NAM acted as a co-former. Only INA was not subject to these restrictions when forming cocrystals. Finally, the influence of solvents on cocrystals was illustrated by determining the ternary phase diagrams. The mechanism of two similar solvents, ethyl acetate, and acetone, controlling the crystallization of cocrystal polymorphism was analyzed by molecular simulations.

Keywords: cocrystal polymorphism, cocrystal stoichiomorphism, phase diagram, molecular simulation

Procedia PDF Downloads 52

Authors: Sarah K. Taylor, Miratun M. Saharuddin, Zabri A. Talib

Abstract:

Cybercrime is on the rise, and yet many Law Enforcement Agencies (LEAs) in Malaysia have no Digital Forensics Laboratory (DFL) to assist them in the attrition and analysis of digital evidence. From the estimated number of 30 LEAs in Malaysia, sadly, only eight of them owned a DFL. All of the DFLs are concentrated in the capital of Malaysia and none at the state level. LEAs are still depending on the national DFL (CyberSecurity Malaysia) even for simple and straightforward cases. A survey was conducted among LEAs in Malaysia owning a DFL to understand their history of establishing the DFL, the challenges that they faced and the significance of the DFL to their case investigation. The results showed that the while some LEAs faced no challenge in establishing a DFL, some of them took seven to 10 years to do so. The reason was due to the difficulty in convincing their management because of the high costs involved. The results also revealed that with the establishment of a DFL, LEAs were better able to get faster forensic result and to meet agency’s timeline expectation. It is also found that LEAs were also able to get more meaningful forensic results on cases that require niche expertise, compared to sending off cases to the national DFL. Other than that, cases are getting more complex, and hence, a continuous stream of budget for equipment and training is inevitable. The result derived from the study is hoped to be used by other LEAs in justifying to their management the benefits of establishing an in-house DFL.

Keywords: digital evidence, digital forensics, digital forensics laboratory, law enforcement agency

Procedia PDF Downloads 150

Authors: Ruqaiya Khalil, Saman Usmani, Zaheer Ul-Haq

Abstract:

The accurate characterization of ligand binding affinity is indispensable for designing molecules with optimized binding affinity. Computational tools help in many directions to predict quantitative correlations between protein-ligand structure and their binding affinities. Molecular dynamics (MD) simulation is a modern state-of-the-art technique to evaluate the underlying basis of ligand-protein interactions by characterizing dynamic and energetic properties during the event. Autoimmune diseases arise from an abnormal immune response of the body against own tissues. The current regimen for the described condition is limited to immune-modulators having compromised pharmacodynamics and pharmacokinetics profiles. One of the key player mediating immunity and tolerance, thus invoking autoimmunity is Interleukin-2; a cytokine influencing the growth of T cells. Molecular dynamics simulation techniques are applied to seek insight into the inhibitory mechanisms of newly synthesized compounds that manifested immunosuppressant potentials during in silico pipeline. In addition to estimation of free energies associated with ligand binding, MD simulation yielded us a great deal of information about ligand-macromolecule interactions to evaluate the pattern of interactions and the molecular basis of inhibition. The present study is a continuum of our efforts to identify interleukin-2 inhibitors of both natural and synthetic origin. Herein, we report molecular dynamics simulation studies of Interluekin-2 complexed with different antagonists previously reported by our group. The study of protein-ligand dynamics enabled us to gain a better understanding of the contribution of different active site residues in ligand binding. The results of the study will be used as the guide to rationalize the fragment based synthesis of drug-like interleukin-2 inhibitors as immune-modulators.

Keywords: immuno-modulators, MD simulation, protein-ligand interaction, structure-based drug design

Procedia PDF Downloads 235

Authors: Anita Jäger, Andrew Salazar, Jörg von Hagen, Harald Kolmar

Abstract:

In the treatment of individuals with sensitive and psoriatic skin, several inflammation and itch-related molecular and cellular targets have been identified, but many of these have yet to be characterized. In this study, we present two potential targets in the skin that can be linked to the inflammation and itch cycle. 11ßHSD1 is the enzyme responsible for converting inactive cortisone to active cortisol used to transmit signals downstream. The activation of the receptor NK1R correlates with promoting inflammation and the perception of itch and pain in the skin. In this study, both targets have been investigated based on their involvement in inflammation. The role of both identified targets was characterized based on the secretion of inflammation cytokine- IL6, IL-8, and CCL2, as well as phosphorylation and signaling pathways. It was found that treating skin cells with molecules able to inhibit inflammatory pathways results in the reduction of inflammatory signaling molecules secreted by skin cells and increases their proliferative capacity. Therefore, these molecular targets and their associated pathways show therapeutic potential and can be mitigated via small molecules. This research can be used for further studies in inflammation and itch pathways and can help to treat pathological symptoms.

Keywords: inflammation, itch, signaling pathway, skin

Procedia PDF Downloads 98

Authors: A. G. Barua, Uttam Rajkhowa, Pranjal Moni Nath, Nur Abdul Kadir

Abstract:

Mycobacterium tuberculosis (MTB) is one of the most closely-related intracellular bacterial pathogens, grouped as the M. tuberculosis complex (MTC). MTB, the primary agent of human tuberculosis (TB), can develop clinical TB in animals as 75 percent of canine mycobacterial infection is caused by close contact with an infected human being. In the present study, molecular detection of TB in dogs in three North-eastern states of India, Assam Mizoram, and Nagaland was carried out. So far, there has been a lack of systematic study in these regions, hampered by slow diagnostic methods and poor infrastructure. In an attempt to rectify this situation, molecular epidemiology was carried out for nine months to detect canine TB in a sample of 340 dogs. Isolation of DNA was done with swabs (throat/nasal), nodules of lungs and fluids from 100 suspected dogs and the molecular study were carried out with the help of conventional and real-time PCR. Post-mortem study was also carried out. Our results showed that the prevalence of clinical TB in dogs from a high-risk setting was 1 percent. However, the prevalence of immunological sensitization to M. tuberculosis antigen in dogs living in contact with sputum smeared positive TB cases was almost 50 percent. The latter setting had the maximum impact in terms of TB transmission. During the study period, a survey with a standard questionnaire was carried out in the TB hospitals to study reverse zoonosis. It was observed that an infected human being was one of the major risk factors for dogs to contract the infection. This observation was drawn by examining the probable airborne transmission from humans to their pets or strays. The present study helped to discover the nuances of TB transmission more clearly and systematically as compared to other sporadic tests to detect MTB in canine.

Keywords: Assam and Nagaland, canine TB, India, molecular detection, tuberculosis

Procedia PDF Downloads 124

Authors: Sihana Ahmeti Lika, Merita Dauti, Ledjan Malaj

Abstract:

The objective of this study is to analyze the prophylactic usage of low molecular weight heparine (LMWH) along pregnancy and the correlation between their usage and month/week of pregnancy, in the Department of Gynecology and Obstetrics, at Clinical Hospital in Tetovo. A retrospective study was undertaken during 01 January–31 December 2012. Over of one year, the total number of patients was 4636. Among the 1447 (32.21%) pregnant women, 298 (20.59%) of them were prescribed LMWH. The majority of patients given LMWH, 119 (39.93%) were diagnosed hypercoagulable. The age group with the highest attendance was 25-35, 141 patients (47.32%). For 195 (65.44%) patients, this was their first pregnancy. Earliest stage of using LMWH was the second month of pregnancy 4 (1.34%) cases. The most common patients, were 70 women along the seventh month (23.49%), followed by 68 in the ninth month of pregnancy (22.81%). Women in the 28th gestational week, were found to be the most affected, a total of 55 (78.57%) were in that week. Clexane 2000 and Fraxiparine 0.3 were the most common for which low molecular weight heparine was prescribed. The number of patients which received Clexane 2000 was 84 (28.19%), followed by those with Fraxiparine 0.3 81 (27.18%). The administration of LMWH is associated with long hospitalization (median 14,6 days).

Keywords: hypercoagulable state, low moleculare weight heparine, month of pregnancy, pregnant women

Procedia PDF Downloads 332

Authors: Walid Mousa, Mohamed Nayel, Ahmed Zaghawa, Akram Salama, Ahmed El-Sify, Hesham Rashad, Dina El-Shafey

Abstract:

Mycoplasmosis in small ruminants constitutes a serious contagious problem in smallholders causing severe economic losses worldwide. This study was conducted to determine the clinical, Minimum Inhibitory Concentration (MIC) and molecular characterization of Mycoplasma species associated in sheep breeding herds in Menoufiya governorate, Egypt. Out of the examination of 400 sheep, 104 (26%) showed respiratory manifestations, nasal discharges, cough and conjunctivitis with systemic body reaction. Meanwhile, out of these examined sheep, only 56 (14%) were positive for mycoplasma isolation onto PPLO(Pleuropneumonia-like organisms) specific medium. The MIC for evaluating the efficacy of sensitivity of Mycoplasma isolates against different antibiotics groups revealed that both the Linospectin and Tylosin with 2ug, 0.25ug/ml concentration were the most effective antibiotics for Mycoplasma isolates. The application of PCR was the rapid, specific and sensitive molecular approach for detection of M. ovipneumoniae, and M. arginine at 390 and 326 bp, respectively, in all tested isolates. In conclusion, the diagnosis of Mycoplsamosis in sheep is important to achieve effective control measures and minimizing the disease dissemination among sheep herds.

Keywords: MIC, mycoplasmosis, PCR, sheep

Procedia PDF Downloads 202

Authors: Hosam Abdelhady

Abstract:

Filming the behaviors of individual DNA molecules in their environment when they interact with individual medicinal nano-polymers in a molecular scale has opened the door to understand the effect of the molecular shape, size, and incubation time with nanocarriers on optimizing the design of robust genetic Nano molecules able to resist the enzymatic degradation, enter the cell, reach to the nucleus and kill individual cancer cells in their environment. To this end, we will show how we applied the 4D AFM as a guide to finetune the design of genetic nanoparticles and to film the effects of these nanoparticles on the nanomechanical and morphological profiles of individual cancer cells.

Keywords: AFM, dendrimers, nanoparticles, DNA, gene therapy, imaging

Procedia PDF Downloads 53

Authors: Oscar Corredor, Alexander Guzman, Adan Leon

Abstract:

Density is a bulk physical property that indicates the quality of a petroleum fraction. It is also a useful property to estimate various physicochemical properties of fraction and petroleum fluids; however, the determination of density of extra heavy residual (EHR) fractions by standard methodologies, (ASTM D70) shows limitations for samples with higher densities than 1.0879 g/cm3. For this reason, a dilution methodology was developed in order to determinate density for those particular fractions, 87 (EHR) fractions were obtained as products of the fractionation of Colombian typical Vacuum Distillation Residual Fractions using molecular distillation (MD) and extraction with Solvent N-hexane in Supercritical Conditions (SFEF) pilot plants. The proposed methodology showed reliable results that can be demonstrated with the standard deviation of repeatability and reproducibility values of 0.0031 and 0.0061 g/ml respectively. In the same way, it was possible to determine densities in fractions EHR up to 1.1647g/cm3 and °API values obtained were ten times less than the water reference value.

Keywords: API, density, vacuum residual, molecular distillation, supercritical fluid extraction

Procedia PDF Downloads 251

Authors: Vahid Ayan, Joshua R Omer, Alireza Khavandi, Mukesh C Limbachiya

Abstract:

In Iran, utilization of reclaimed asphalt pavement (RAP) aggregate has become a common practice in pavement rehabilitation during the last ten years. Such developments in highway engineering have necessitated several studies to clarify the technical and environmental feasibility of other alternative materials in road rehabilitation and maintenance. The use of recycled concrete aggregates (RCA) in asphalt pavements is one of the major goals of municipality of Tehran. Nevertheless little research has been done to examine the potential benefits of local RCA. The objective of this study is laboratory investigation of incorporating RCA into RAP for use in unbound subbase application. Laboratory investigation showed that 50%RCA+50%RAP is both technically and economically appropriate for subbase use.

Keywords: Roads & highways, Sustainability, Recycling & reuse of materials

Procedia PDF Downloads 464

Authors: Bartosz Kedra, Robert Malkowski

Abstract:

This paper provides description and presentation of laboratory test unit built basing on 150 kVA power frequency converter and Simulink RealTime platform. Assumptions, based on criteria which load and generator types may be simulated using discussed device, are presented, as well as control algorithm structure. As laboratory setup contains transformer with thyristor controlled tap changer, a wider scope of setup capabilities is presented. Information about used communication interface, data maintenance, and storage solution as well as used Simulink real-time features is presented. List and description of all measurements are provided. Potential of laboratory setup modifications is evaluated. For purposes of Rapid Control Prototyping, a dedicated environment was used Simulink RealTime. Therefore, load model Functional Unit Controller is based on a PC computer with I/O cards and Simulink RealTime software. Simulink RealTime was used to create real-time applications directly from Simulink models. In the next step, applications were loaded on a target computer connected to physical devices that provided opportunity to perform Hardware in the Loop (HIL) tests, as well as the mentioned Rapid Control Prototyping process. With Simulink RealTime, Simulink models were extended with I/O cards driver blocks that made automatic generation of real-time applications and performing interactive or automated runs on a dedicated target computer equipped with a real-time kernel, multicore CPU, and I/O cards possible. Results of performed laboratory tests are presented. Different load configurations are described and experimental results are presented. This includes simulation of under frequency load shedding, frequency and voltage dependent characteristics of groups of load units, time characteristics of group of different load units in a chosen area and arbitrary active and reactive power regulation basing on defined schedule.

Keywords: MATLAB, power converter, Simulink Real-Time, thyristor-controlled tap changer

Procedia PDF Downloads 300

Authors: Shagufta Tabassum

Abstract:

The study of dielectric properties in a binary mixture of liquids is very useful to understand the liquid structure, molecular interaction, dynamics, and kinematics of the mixture. Time-domain reflectometry (TDR) is a powerful tool for studying the cooperation and molecular dynamics of the H-bonded system. In this paper, we discuss the basic calibration and normalization procedure for time-domain reflectometry measurements. Our approach is to explain the different types of error occur during TDR measurements and how these errors can be eliminated or minimized.

Keywords: time domain reflectometry measurement techinque, cable and connector loss, oscilloscope loss, and normalization technique

Procedia PDF Downloads 182

Authors: Nisha Prakash, Kritika Anand, Arun Barvat, Prabir Pal, Sonachand Adhikari, Suraj P. Khanna

Abstract:

Group-III nitride semiconductors (GaN, AlN, InN and their ternary and quaternary compounds) have attracted a great deal of attention for the development of high-performance Ultraviolet (UV) photodetectors. Any midgap defect states in the epitaxial grown film have a direct influence on the photodetectors responsivity. The proportion of the midgap defect states can be controlled by the growth parameters. To study this we have grown high quality epitaxial GaN films on MOCVD- grown GaN template using plasma-assisted molecular beam epitaxy (PAMBE) with different growth parameters. Optical and electrical properties of the films were characterized by room temperature photoluminescence and photoconductivity measurements, respectively. The observed persistent photoconductivity behaviour is proportional to the yellow luminescence (YL) and the absolute responsivity has been found to decrease with decreasing YL. The results will be discussed in more detail later.

Keywords: gallium nitride, plasma-assisted molecular beam epitaxy, photoluminescence, photoconductivity, persistent photoconductivity, yellow luminescence

Procedia PDF Downloads 295

Authors: R. Daïra, V. Chalvidan

Abstract:

We present the speckle interferometry method to determine the deformation of a piece. This method of holographic imaging using a CCD camera for simultaneous digital recording of two states object and reference. The reconstruction is obtained numerically. This latest method has the advantage of being simpler than the methods currently available, and it does not suffer the holographic configuration faults online. Furthermore, it is entirely digital and avoids heavy analysis after recording the hologram. This work was carried out in the laboratory HOLO 3 (optical metrology laboratory in Saint Louis, France) and it consists in controlling qualitatively and quantitatively the deformation of object by using a camera CCD connected to a computer equipped with software of Fringe Analysis.

Keywords: speckle, nondestructive testing, interferometry, image processing

Procedia PDF Downloads 478

Authors: Godfrey Muiya Mukala

Abstract:

This research looks at an array of fields in Sub-Saharan Africa comprising agriculture, food enterprises, medicine, organisms genetically modified, microbiology, and nanotechnology that can be gained from biotechnological research and development. Findings into dangerous organisms, mainly bacterial germs, rickettsia, fungi, parasites, or organisms that are genetically engineered, have immensely posed questions attributed to the biological danger they bring forth to human beings and the environment because of their uncertainties. In addition, the recurrence of previously managed diseases or the inception of new diseases are connected to biosafety challenges, especially in rural set-ups in low and middle-income countries. Notably, biotechnology laboratories are required to adopt biosafety measures to protect their workforce, community, environment, and ecosystem from unforeseen materials and organisms. Sensitization and inclusion of educational frameworks for laboratory workers are essential to acquiring a solid knowledge of harmful biological agents. This is in addition to human pathogenicity, susceptibility, and epidemiology to the biological data used in research and development. This article reviews and analyzes research intending to identify the proper implementation of universally accepted practices in laboratory safety and biological hazards. This research identifies ideal microbiological methods, adequate containment equipment, sufficient resources, safety barriers, specific training, and education of the laboratory workforce to decrease and contain biological hazards. Subsequently, knowledge of standardized microbiological techniques and processes, in addition to the employment of containment facilities, protective barriers, and equipment, is far-reaching in preventing occupational infections. Similarly, reduction of risks and prevention may be attained by training, education, and research on biohazards, pathogenicity, and epidemiology of the relevant microorganisms. In this technique, medical professionals in rural setups may adopt the knowledge acquired from the past to project possible concerns in the future.

Keywords: sub-saharan africa, biotechnology, laboratory, infections, health

Procedia PDF Downloads 61