Search results for: molecular oxygen

Authors: Xiuxia Sun, Yan Jin, Zilong Liu, Shiming Wei

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As a critical mineral component of shale, illite is essential in oil exploration and development due to its surface hydration characteristics and action mechanism. This paper, starting from the perspective of the molecular structure of organic matter, uses molecular dynamics simulation technology to deeply explore the interaction mechanism between organic molecules and the illite surface. In the study, we thoroughly considered the forces such as van der Waals force, electrostatic force, and steric hindrance and constructed an illite crystal model covering C8-C18 modifiers. Subsequently, we systematically analyzed surfactants' adsorption behavior and hydration characteristics with different alkyl chain numbers, lengths, and concentrations on the illite surface. The simulation results show that surfactant molecules with shorter alkyl chains present a lateral monolayer or inclined double-layer arrangement on the illite surface, and these two arrangements may coexist under different concentration conditions. In addition, with the increase in the number of alkyl chains, the interlayer spacing of illite increases significantly. In contrast, the change in alkyl chain length has a limited effect on surface properties. It is worth noting that the change in functional group structure has a particularly significant effect on the wettability of the illite surface, and its influence even exceeds the change in the alkyl chain structure. This discovery gives us a new perspective on understanding and regulating the wetting properties. The results obtained are consistent with the XRD analysis and wettability experimental data in this paper, further confirming the reliability of the research conclusions. This study deepened our understanding of illite's hydration characteristics and mechanism. We provided new ideas and directions for the molecular design and application development of oilfield chemicals.

Keywords: illite, surfactant, hydration, wettability, adsorption

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Authors: M. Omer Faruk, A. M. A. M. Zonaed Siddiki, M. Fazal Karim, Md. Masuduzzaman, S. Chowdhury, Md. Shafiqul Islam, M. Alamgir Hossain

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The dog tapeworms Echinococcus granulosus develop hydatid cysts in various organs in human and domestic animals worldwide including Bangladesh. The aim of this study was to identify and characterize the genotype of E. granulosus isolated from cattle using 12S rRNA and Cytochrome oxidase 1 (COX 1) genes. A total of 43 hydatid cyst samples were collected from 390 examined cattle samples derived from slaughterhouses. Among them, three cysts were fertile. Genomic DNA was extracted from germinal membrane and/or protoscoleces followed by PCR amplification of mitochondrial 12S rRNA and Cytochrome oxidase 1 gene fragments. The sequence data revealed existence of G1 (64.28%) and possible G3 (21.43%) genotypes for the first time in Bangladesh. The study indicates that common sheep strain G1 is the dominant subtype of E. granulosus in Chittagong region of Bangladesh. This will increase our understanding of the epidemiology of hydatidosis in the southern part of the country and will be useful to plan suitable control measures in the long run.

Keywords: Echinococcus granulosus, Cox1, 12S rRNA, molecular characterization, Bangladesh

Procedia PDF Downloads 339

Authors: Lucas Wilman Crispim, Patrícia Hallack, Maikel Ballester

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This work aims at modeling electric discharges in gas mixtures. The mathematical model mimics the ignition process in a commercial spark-plug when a high voltage is applied to the plug terminals. A longitudinal unidimensional Cartesian domain is chosen for the simulation region. Energy and mass transfer are considered for a macroscopic fluid representation, while energy transfer in molecular collisions and chemical reactions are contemplated at microscopic level. The macroscopic model is represented by a set of uncoupled partial differential equations. Microscopic effects are studied within a discrete model for electronic and molecular collisions in the frame of ZDPlasKin, a plasma modeling numerical tool. The BOLSIG+ solver is employed in solving the electronic Boltzmann equation. An operator splitting technique is used to separate microscopic and macroscopic models. The simulation gas is a mixture of atomic Argon neutral, excited and ionized. Spatial and temporal evolution of such species and temperature are presented and discussed.

Keywords: CFD, electronic discharge, ignition, spark plug

Procedia PDF Downloads 157

Authors: Hyuk Sung Yoon, In-Lee Choi, Mohammad Zahirul Islam, Jun Pill Baek, Ho-Min Kang

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The strawberry ‘Maehyang’ cultivated in South Korea has been increased to export to Southeast Asia. The degradation of quality often occurs in strawberries during short export period. Botrytis cinerea has been known to cause major damage to the export strawberries and the disease was caused during shipping and distribution. This study was conducted to find out the sterilized effect of chlorine dioxide(ClO2) gas and high concentration of CO2 gas injection for ‘Maehyang’ strawberry and it was packaged with oxygen transmission rate (OTR) films. The strawberry was harvested at 80% color changed stage and packaged with OTR film and perforated film (control). The treatments were a MAP used by with 20,000 cc·m-2·day·atm OTR film and gas injection in packages. The gas type of ClO2 and CO2 were injected into OTR film packages, and treatments were 6 mg/L ClO2, 15% CO2, and they were combined. The treated strawberries were stored at 3℃ for 30 days. Fresh weight loss rate was less than 1% in all OTR film packages but it was more than 15% in a perforated film treatment that showed severe deterioration of visual quality during storage. Carbon dioxide concentration within a package showed approximately 15% of the maximum CO2 concentration in all treatments except control until the 21st day, it was the tolerated range of maximum CO2 concentration of strawberry in recommended CA or MA conditions. But, it increased to almost 50% on the 30th day. Oxygen concentration showed a decrease down to approximately 0% in all treatments except control for 25 days. Ethylene concentration was shown to be steady until the 17th day, but it quickly increased on the 17th day and dropped down on the final storage day (30th day). All treatments did not show any significant differences in gas treatments. Firmness increased in CO2 (15%) and ClO2 (6mg/L) + CO2 (15%) treatments during storage. It might be the effect of high concentration CO2 known by reducing decay and cell wall degradation. The soluble solid decreased in all treatments during storage. These results were caused to use up the sugar by the increase of respiration during storage. The titratable acidity showed a similarity in all treatments. Incidence of fungi was 0% in CO2 (15%) and ClO2 (6mg/L)+ CO2 (15%), but was more than 20% in a perforated film treatment. Consequently, The result indicates that Chloride Dioxide(ClO2) and high concentration of CO2 inhibited fungi growth. Due to the fact that fresh weight loss rate and incidence of fungi were lower, the ClO2(6mg/L)+ CO2(15%) prove to be most efficient in sterilization. These results suggest that Chloride Dioxide (ClO2) and high concentration of CO2 gas injection treatments were an effective decontamination technique for improving the safety of strawberries.

Keywords: chloride dioxide, high concentration of CO2, modified atmosphere condition, oxygen transmission rate films

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Authors: C. I. Boshoff, S. Steenkamp-Jonker

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Cystic echinococcosis (CE), caused by Echinococcus granulosus is an important parasitic infection in livestock worldwide, with severe zoonotic potential. It is important to understand the variability of Echinococcus granulosus, as genotype variations may influence lifecycle patterns, development rate, and transmission. Cystic Echinococcus samples were collected from domestic animals in Eastern Cape Province, South Africa. A molecular study was performed on 14 hydatid cysts obtained from caprine, ovine and bovine livers in order to determine the Echinococcus granulosus strain present in these hosts. The sequencing of the mitochondrial cytochrome C oxidase subunit I (coxI) gene of the hydatid cysts produced sequences of 400 bp for each sample analysed. These sequences were aligned with those present in GenBank and a phylogenetic tree was constructed. Based on coxI genotype the isolates could be grouped into E. granulosus sensu stricto. The findings of the study represent a pilot molecular study on Echinococcus from domestic animals undertaken in South Africa.

Keywords: Echinococcus granulosus, genotypes, livestock, South Africa

Procedia PDF Downloads 426

Authors: Mohamed Fawzy Elzarei, Yousef Mohammed Al-Dakheel, Ali Mohamed Alseaf

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Modern molecular techniques, like single marker analysis for linked traits to these markers, can provide us with rapid and accurate genetic results. In the last two decades of the last century, the applications of molecular techniques were reached a faraway point in cattle, sheep, and pig. In goats, especially in our region, the application of molecular techniques is still far from other species. As reported by many researchers, microsatellites marker is one of the suitable markers for lie studies. The single marker linked to traits of interest is one technique allowed us to early select animals without the necessity for mapping the entire genome. Simplicity, applicability, and low cost of this technique gave this technique a wide range of applications in many areas of genetics and molecular biology. Also, this technique provides a useful approach for evaluating genetic differentiation, particularly in populations that are poorly known genetically. The expected breeding value (EBV) and yield deviation (YD) are considered as the most parameters used for studying the linkage between quantitative characteristics and molecular markers, since these values are raw data corrected for the non-genetic factors. A total of 17 microsatellites markers (from chromosomes 6, 14, 18, 20 and 23) were used in this study to search for areas that could be responsible for genetic variability for some milk traits and search of chromosomal regions that explain part of the phenotypic variance. Results of single-marker analyses were used to identify the linkage between microsatellite markers and variation in EBVs of these traits, Milk yield, Protein percentage, Fat percentage, Litter size and weight at birth, and litter size and weight at weaning. The estimates of the parameters from forward and backward solutions using stepwise regression procedure on milk yield trait, only two markers, OARCP9 and AGLA29, showed a highly significant effect (p≤0.01) in backward and forward solutions. The forward solution for different equations conducted that R2 of these equations were highly depending on only two partials regressions coefficient (βi,) for these markers. For the milk protein trait, four marker showed significant effect BMS2361, CSSM66 (p≤0.01), BMS2626, and OARCP9 (p≤0.05). By the other way, four markers (MCM147, BM1225, INRA006, andINRA133) showed highly significant effect (p≤0.01) in both backward and forward solutions in association with milk fat trait. For both litter size at birth and at weaning traits, only one marker (BM143(p≤0.01) and RJH1 (p≤0.05), respectively) showed a significant effect in backward and forward solutions. The estimates of the parameters from forward and backward solution using stepwise regression procedure on litter weight at birth (LWB) trait only one marker (MCM147) showed highly significant effect (p≤0.01) and two marker (ILSTS011, CSSM66) showed a significant effect (p≤0.05) in backward and forward solutions.

Keywords: microsatellites marker, estimated breeding value, stepwise regression, milk traits

Procedia PDF Downloads 88

Authors: Wesley A. Saltarelli, Nicolas R. Finkler, Adriana C. P. Miwa, Maria C. Calijuri, Davi G. F. Cunha

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The metabolism of the streams is an indicator of ecosystem disturbance due to the influences of the catchment on the structure of the water bodies. The study of the respiration and photosynthesis allows the estimation of energy fluxes through the food webs and the analysis of the autotrophic and heterotrophic processes. We aimed at evaluating the metabolism in streams located in the Brazilian savannah, Cerrado (Sao Carlos, SP), by determining and modeling the daily changes of dissolved oxygen (DO) in the water during one year. Three water bodies with minimal anthropogenic interference in their surroundings were selected, Espraiado (ES), Broa (BR) and Canchim (CA). Every two months, water temperature, pH and conductivity are measured with a multiparameter probe. Nitrogen and phosphorus forms are determined according to standard methods. Also, canopy cover percentages are estimated in situ with a spherical densitometer. Stream flows are quantified through the conservative tracer (NaCl) method. For the metabolism study, DO (PME-MiniDOT) and light (Odyssey Photosynthetic Active Radiation) sensors log data for at least three consecutive days every ten minutes. The reaeration coefficient (k2) is estimated through the method of the tracer gas (SF6). Finally, we model the variations in DO concentrations and calculate the rates of gross and net primary production (GPP and NPP) and respiration based on the one station method described in the literature. Three sampling were carried out in October and December 2015 and February 2016 (the next will be in April, June and August 2016). The results from the first two periods are already available. The mean water temperatures in the streams were 20.0 +/- 0.8C (Oct) and 20.7 +/- 0.5C (Dec). In general, electrical conductivity values were low (ES: 20.5 +/- 3.5uS/cm; BR 5.5 +/- 0.7uS/cm; CA 33 +/- 1.4 uS/cm). The mean pH values were 5.0 (BR), 5.7 (ES) and 6.4 (CA). The mean concentrations of total phosphorus were 8.0ug/L (BR), 66.6ug/L (ES) and 51.5ug/L (CA), whereas soluble reactive phosphorus concentrations were always below 21.0ug/L. The BR stream had the lowest concentration of total nitrogen (0.55mg/L) as compared to CA (0.77mg/L) and ES (1.57mg/L). The average discharges were 8.8 +/- 6L/s (ES), 11.4 +/- 3L/s and CA 2.4 +/- 0.5L/s. The average percentages of canopy cover were 72% (ES), 75% (BR) and 79% (CA). Significant daily changes were observed in the DO concentrations, reflecting predominantly heterotrophic conditions (respiration exceeded the gross primary production, with negative net primary production). The GPP varied from 0-0.4g/m2.d (in Oct and Dec) and the R varied from 0.9-22.7g/m2.d (Oct) and from 0.9-7g/m2.d (Dec). The predominance of heterotrophic conditions suggests increased vulnerability of the ecosystems to artificial inputs of organic matter that would demand oxygen. The investigation of the metabolism in the pristine streams can help defining natural reference conditions of trophic state.

Keywords: low-order streams, metabolism, net primary production, trophic state

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Authors: Barbara Farinon, Maurizio E. Picarella, Lorenzo Mancini, Andrea Mazzucato

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Italy is notoriously a secondary center of diversification for cultivated tomatoes (Solanum lycopersicum L.). The study of phenotypic and genetic diversity in landrace collections is important for germplasm conservation and biodiversity protection. Here, we set up to study the germplasm collected in the region of Lazio in Central Italy with a focus on the distinctiveness among landraces and the attribution of membership to unnamed accessions. Our regional collection included 30 accessions belonging to six different locally recognized landraces and 21 unnamed accessions. All accessions were gathered in Lazio and belonged to the collection held at the Regional Agency for the Development and Innovation of Agriculture in Lazio (ARSIAL, in the application of the Regional Act n. 15/2000, funded by Lazio Rural Development Plan 2014 – 2020 Agro-environmental Measure, Action 10.2.1) and at the University of Tuscia. We included 13 control genotypes as references. The collection showed wide phenotypic variability for several traits, such as fruit weight (range 14-277 g), locule number (2-12), shape index (0.54-2.65), yield (0.24-3.08 kg/plant), and soluble solids (3.4-7.5 °B). A few landraces showed uncommon phenotypes, such as potato leaf, colorless fruit epidermis, or delayed ripening. Multivariate analysis of 25 cardinal phenotypic variables grouped the named varieties and allowed to assign of some of the unnamed to recognized groups. A case study for distinctiveness is presented for the flattened-ribbed types that presented overlapping distribution according to the phenotypic data. Molecular markers retrieved by previous studies revealed differences compared to the phenotyping clustering, indicating that the named varieties “Scatolone di Bolsena” and “Pantano Romanesco” belong to the Marmande group, together with the reference landrace from Tuscany “Costoluto Fiorentino”. Differently, the landrace “Spagnoletta di Formia e Gaeta” was clearly distinct from the former at the molecular level. Therefore, a genotypic analysis of the analyzed collection appears needed to better define the molecular distinctiveness among the flattened-ribbed accessions, as well as to properly attribute the membership group of the unnamed accessions.

Keywords: distinctiveness, flattened-ribbed fruits, regional landraces, tomato

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Authors: Laurence G. Almoguera, Vitaliana U. Malamug, Armando N. Espino, Marvin M. Cinense

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The mangrove pens were modified to produce mud crab (Scylla serrata) and milkfish (Chanos chanos) in a polyculture system. The modification of mangrove pens was done by adding excavations inside the pen. The water quality parameters (dissolved oxygen, pH, salinity, and temperature) were monitored, the recovery and the production rate in each pen were evaluated. The experiment was conducted for a rearing period of 143 days in nine mangrove pens, each having an area of 32 m² with an average net enclosure height of 3 m from the soil surface. The three different pens constructed (existing design - with canal only, with 43% excavation by area, and 54% excavation by area) were designated as T₁, T₂, and T₃, respectively. All experimental units were stocked with 31 pieces of crablets (with 33.3 g average weight) and additional 130 pieces of milkfish fingerlings (with 0.11 g average weight) to the modified mangrove pens. The water quality parameters recorded in the pens were favorable for the growth and recovery of the mud crab and milkfish, except for dissolved oxygen (DO). It was found to be the reason for the total mortality of the stocked milkfish. For mud crab, the highest mean recovery was recorded in T₂ (34.41%), followed by T₃ (26.91%) and the lowest in T1 (21.50%). The production rate followed the same trend as the recovery, where T₂ (74.49 g/m²) obtained the highest, followed by T₃ (55 g/m2) and the lowest was in T₁ (34.87 g/m²). The statistical analysis revealed that the variations of the mud crab recovery were not significant, while in terms of production rate, modified mangrove pens were found to be more effective than the existing design. Due to the total mortality of the cultured milkfish, the current set-up of modified mangrove pens was found to be not suitable for the polyculture system of milkfish and mud crab production.

Keywords: aquasilviculture, milkfish, modified mangrove pen, mud crab, polyculture, production rate

Procedia PDF Downloads 192

Authors: Ria Ghosh, Soumendra Singh, Dipanjan Mukherjee, Susmita Mondal, Monojit Das, Uttam Pal, Aniruddha Adhikari, Aman Bhushan, Surajit Bose, Siddharth Sankar Bhattacharyya, Debasish Pal, Tanusri Saha-Dasgupta, Maitree Bhattacharyya, Debasis Bhattacharyya, Asim Kumar Mallick, Ranjan Das, Samir Kumar Pal

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Drug delivery to a target without adverse effects is one of the major criteria for clinical use. Herein, we have made an attempt to explore the delivery efficacy of SDS surfactant in a monomer and micellar stage during the delivery of the model drug, Toluidine Blue (TB) from the micellar cavity to DNA. Molecular recognition of pre-micellar SDS encapsulated TB with DNA occurs at a rate constant of k1 ~652 s 1. However, no significant release of encapsulated TB at micellar concentration was observed within the experimental time frame. This originated from the higher binding affinity of TB towards the nano-cavity of SDS at micellar concentration which does not allow the delivery of TB from the nano-cavity of SDS micelles to DNA. Thus, molecular recognition controls the extent of DNA recognition by TB which in turn modulates the rate of delivery of TB from SDS in a concentration-dependent manner.

Keywords: DNA, drug delivery, micelle, pre-micelle, SDS, toluidine blue

Procedia PDF Downloads 109

Authors: Sundaram Arulmozhiraja, Kanade Shimizu, Yuta Yamamoto, Satoshi Ichikawa, Maenaka Katsumi, Hiroaki Tokiwa

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Drug discovery is shifting from small molecule based drugs targeting local active site to middle molecules (MM) targeting large, flat, and groove-shaped binding sites, for example, protein-protein interface because at least half of all targets assumed to be involved in human disease have been classified as “difficult to drug” with traditional small molecules. Hence, MMs such as peptides, natural products, glycans, nucleic acids with various high potent bioactivities become important targets for drug discovery programs in the recent years as they could be used for ‘undruggable” intracellular targets. Cell membrane permeability is one of the key properties of pharmacodynamically active MM drug compounds and so evaluating this property for the potential MMs is crucial. Computational prediction for cell membrane permeability of molecules is very challenging; however, recent advancement in the molecular dynamics simulations help to solve this issue partially. It is expected that MMs with high membrane permeability will enable drug discovery research to expand its borders towards intracellular targets. Further to understand the chemistry behind the permeability of MMs, it is necessary to investigate their conformational changes during the permeation through membrane and for that their interactions with the membrane field should be studied reliably because these interactions involve various non-bonding interactions such as hydrogen bonding, -stacking, charge-transfer, polarization dispersion, and non-classical weak hydrogen bonding. Therefore, parameters-based classical mechanics calculations are hardly sufficient to investigate these interactions rather, quantum mechanical (QM) calculations are essential. Fragment molecular orbital (FMO) method could be used for such purpose as it performs ab initio QM calculations by dividing the system into fragments. The present work is aimed to study the cell permeability of middle molecules using molecular dynamics simulations and FMO-QM calculations. For this purpose, a natural compound syringolin and its analogues were considered in this study. Molecular simulations were performed using NAMD and Gromacs programs with CHARMM force field. FMO calculations were performed using the PAICS program at the correlated Resolution-of-Identity second-order Moller Plesset (RI-MP2) level with the cc-pVDZ basis set. The simulations clearly show that while syringolin could not permeate the membrane, its selected analogues go through the medium in nano second scale. These correlates well with the existing experimental evidences that these syringolin analogues are membrane-permeable compounds. Further analyses indicate that intramolecular -stacking interactions in the syringolin analogues influenced their permeability positively. These intramolecular interactions reduce the polarity of these analogues so that they could permeate the lipophilic cell membrane. Conclusively, the cell membrane permeability of various middle molecules with potent bioactivities is efficiently studied using molecular dynamics simulations. Insight of this behavior is thoroughly investigated using FMO-QM calculations. Results obtained in the present study indicate that non-bonding intramolecular interactions such as hydrogen-bonding and -stacking along with the conformational flexibility of MMs are essential for amicable membrane permeation. These results are interesting and are nice example for this theoretical calculation approach that could be used to study the permeability of other middle molecules. This work was supported by Japan Agency for Medical Research and Development (AMED) under Grant Number 18ae0101047.

Keywords: fragment molecular orbital theory, membrane permeability, middle molecules, molecular dynamics simulation

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Authors: Amna J. Ghith, Khaled Abu Zid, Khairia Youssef, Nasser Saad

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Backgrounds: The multikinase and vascular endothelial growth factor (VEGF) receptor inhibitors interrupt the pathway by which angiogenesis becomes established and promulgated, resulting in the inadequate nourishment of metastatic disease. VEGFR-2 has been the principal target of anti-angiogenic therapies. We disclose the new thieno pyrimidines as inhibitors of VEGFR-2 designed by a molecular modeling approach with increased synergistic activity and decreased side effects. Purpose: 2-substituted thieno pyrimidines are designed and synthesized with anticipated anticancer activity based on its in silico molecular docking study that supports the initial pharmacophoric hypothesis with a same binding mode of interaction at the ATP-binding site of VEGFR-2 (PDB 2QU5) with high docking score. Methods: A series of compounds were designed using discovery studio 4.1/CDOCKER with a rational that mimic the pharmacophoric features present in the reported active compounds that targeted VEGFR-2. An in silico ADMET study was also performed to validate the bioavailability of the newly designed compounds. Results: The Compounds to be synthesized showed interaction energy comparable to or within the range of the benzimidazole inhibitor ligand when docked with VEGFR-2. ADMET study showed comparable results most of the compounds showed absorption within (95-99) zone varying according to different substitutions attached to thieno pyrimidine ring system. Conclusions: A series of 2-subsituted thienopyrimidines are to be synthesized with anticipated anticancer activity and according to docking study structure requirement for the design of VEGFR-2 inhibitors which can act as powerful anticancer agents.

Keywords: docking, discovery studio 4.1/CDOCKER, heterocycles based anticancer agents, 2-subsituted thienopyrimidines

Procedia PDF Downloads 241

Authors: Sandrine Dourdain, Cesar Lopez, Tamir Sukhbaatar, Guilhem Arrachart, Stephane Pellet-Rostaing

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A promising challenge in solvent extraction is to replace the conventional organic solvents, with ionic liquids (IL). Depending on the extraction systems, these new solvents show better efficiency than the conventional ones. Although some assumptions based on ions exchanges have been proposed in the literature, these properties are not predictable because the involved mechanisms are still poorly understood. It is well established that the mechanisms underlying solvent extraction processes are based not only on the molecular chelation of the extractant molecules but also on their ability to form supra-molecular aggregates due to their amphiphilic nature. It is therefore essential to evaluate how IL affects the aggregation properties of the extractant molecules. Our aim is to evaluate the influence of IL structure and polarity on solvent extraction mechanisms, by looking at the aggregation of the extractant molecules in IL. We compare extractant systems that are well characterized in common solvents and show thanks to SAXS and SANS measurements, that in the absence of IL ion exchange mechanisms, extraction properties are related to aggregation.

Keywords: solvent extraction in Ionic liquid, aggregation, Ionic liquids structure, SAXS, SANS

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Authors: Juan Antonio Mondragon Sanchez, Ruben Santamaria

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The DNA G-quadruplex is a four-stranded DNA structure formed by stacked planes of four base paired guanines (G-quartet). Guanine rich DNA sequences appear in many sites of genomic DNA and can potential form G-quadruplexes, such as those occurring at 3'-terminus of the human telomeric DNA. The formation and stabilization of a G-quadruplex by small ligands at the telomeric region can inhibit the telomerase activity. In turn, the ligands can be used to down regulate oncogene expression making G-quadruplex an attractive target for anticancer therapy. Many G-quadruplex ligands have been proposed with a planar core to facilitate the pi–pi stacking and electrostatic interactions with the G-quartets. However, many drug candidates are impossibilitated to discriminate a G-quadruplex from a double helix DNA structure. In this context, it is important to investigate the site topology for the interaction of a G-quadruplex with a ligand. In this work, we determine the free energy surface of a G-quadruplex-ligand to study the binding modes of the G-quadruplex (TG4T) with the daunomycin (DM) drug. The complex TG4T-DM is studied using classical molecular dynamics in combination with metadynamics simulations. The metadynamics simulations permit an enhanced sampling of the conformational space with a modest computational cost and obtain free energy surfaces in terms of the collective variables (CV). The free energy surfaces of TG4T-DM exhibit other local minima, indicating the presence of additional binding modes of daunomycin that are not observed in short MD simulations without the metadynamics approach. The results are compared with similar calculations on a different structure (the mutated mu-G4T-DM where the 5' thymines on TG4T-DM have been deleted). The results should be of help to design new G-quadruplex drugs, and understand the differences in the recognition topology sites of the duplex and quadruplex DNA structures in their interaction with ligands.

Keywords: g-quadruplex, cancer, molecular dynamics, metadynamics

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Authors: Gloria James, S. K. Nema, T. S. Anantha Singh, P. Vadivel Murugan

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The usage of tyre has increased enormously in day to day life. The used tyre and rubber products pose major threat to the environment. Conventional thermal techniques such as low temperature pyrolysis and incineration produce high molecular organic compounds (condensed and collected as aromatic oil) and carbon soot particles. Plasma gasification technique can dispose tyre waste and generate combustible gases and avoid the formation of high molecular aromatic compounds. These gases generated in plasma gasification process can be used to generate electricity or as fuel wherever required. Although many experiments have been done on plasma pyrolysis of tyres, very little work has been done on plasma gasification of tyres. In this work plasma gasification of waste tyres have been conducted in a fixed bed reactor having graphite electrodes and direct current (DC) arc plasma system. The output of this work has been compared with the previous work done on plasma pyrolysis of tyres by different authors. The aim of this work is to compare different process based on gas generation, efficiency of the process and explore the most effective option for energy recovery from waste tyres.

Keywords: plasma, gasification, syngas, tyre waste

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Authors: Michael Josef Schwerer

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Background: Analyzing any aircraft accident is mandatory based on the regulations of the International Civil Aviation Organization and the respective country’s criminal prosecution authorities. Legal medicine investigations are unavoidable when fatalities involve the flight crew or when doubts arise concerning the pilot’s aeromedical health status before the event. As a result of frequently tremendous blunt and sharp force trauma along with the impact of the aircraft to the ground, consecutive blast or fire exposition of the occupants or putrefaction of the dead bodies in cases of delayed recovery, relevant findings can be masked or destroyed and therefor being inaccessible in standard pathology practice comprising just forensic autopsy and histopathology. Such cases are of considerable risk of remaining unsolved without legal consequences for those responsible. Further, no lessons can be drawn from these scenarios to improve flight safety and prevent future mishaps. Aims and Methods: To learn from previously unsolved aircraft accidents, re-evaluations of the investigation files and modern molecular pathology studies were performed. Genetic testing involved predominantly PCR-based analysis of gene regulation, studying DNA promotor methylations, RNA transcription and posttranscriptional regulation. In addition, the presence or absence of infective agents, particularly DNA- and RNA-viruses, was studied. Technical adjustments of molecular genetic procedures when working with archived sample material were necessary. Standards for the proper interpretation of the respective findings had to be settled. Results and Discussion: Additional molecular genetic testing significantly contributes to the quality of forensic pathology assessment in aviation mishaps. Previously undetected cardiotropic viruses potentially explain e.g., a pilot’s sudden incapacitation resulting from cardiac failure or myocardial arrhythmia. In contrast, negative results for infective agents participate in ruling out concerns about an accident pilot’s fitness to fly and the aeromedical examiner’s precedent decision to issue him or her an aeromedical certificate. Care must be taken in the interpretation of genetic testing for pre-existing diseases such as hypertrophic cardiomyopathy or ischemic heart disease. Molecular markers such as mRNAs or miRNAs, which can establish these diagnoses in clinical patients, might be misleading in-flight crew members because of adaptive changes in their tissues resulting from repeated mild hypoxia during flight, for instance. Military pilots especially demonstrate significant physiological adjustments to their somatic burdens in flight, such as cardiocirculatory stress and air combat maneuvers. Their non-pathogenic alterations in gene regulation and expression will likely be misinterpreted for genuine disease by inexperienced investigators. Conclusions: The growing influence of molecular pathology on legal medicine practice has found its way into aircraft accident investigation. As appropriate quality standards for laboratory work and data interpretation are provided, forensic genetic testing supports the medico-legal analysis of aviation mishaps and potentially reduces the number of unsolved events in the future.

Keywords: aviation medicine, aircraft accident investigation, forensic pathology, molecular pathology

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Authors: Abdalla A. Elbashir, Maali Saad Mokhtar, FakhrEldin O. Suliman

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The inclusion complexes of imazapyr (IMA) with 2-hydroxypropyl(β/γ) cyclodextrins (HP β/γ-CD), have been studied in aqueous media and in the solid state. In this work, fluorescence spectroscopy, electrospray-ionization mass spectrometry (ESI-MS), and HNMR were used to investigate and characterize the inclusion complexes of IMA with the cyclodextrins in solutions. The solid-state complexes were obtained by freeze-drying and were characterized by Fourier transform infrared spectroscopy (FTIR), and powder X-ray diffraction (PXRD). The most predominant complexes of IMA with both hosts are the 1:1 guest: host complexes. The association constants of IMA-HP β-CD and IMA-HP γ -CD were 115 and 215 L mol⁻¹, respectively. Molecular dynamic (MD) simulations were used to monitor the mode of inclusion and also to investigate the stability of these complexes in aqueous media at atomistic levels. The results obtained have indicated that these inclusion complexes are highly stable in aqueous media, thereby corroborating the experimental results. Additionally, it has been demonstrated that in addition to hydrophobic interactions and van der Waals interactions the presence of hydrogen bonding interactions of the type H---O and CH---O between the guest and the host have enhanced the stability of these complexes remarkably.

Keywords: imazapyr, inclusion complex, herbicides, 2-hydroxypropyl-β/γ-cyclodextrin

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Authors: Rostika Flora, Muhammad Zulkarnain, Syokumawena

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Background: Aerobic physical exercises are recommended to keep body fit and healthy although physical exercises themselves can increase body metabolism and oxygen and can lead into tissue hypoxia. Oxygen pressure can serve as Vascular Endhothelial Growth Factor (VEGF) regulator. Hypoxia increases gene expression of VEGF through ascendant regulation of HIF-1. VEGF is involved in regulating angiogenesis process. Aerobic physical exercises can increase the concentration of VEGF in brain and enables angiogenesis process. We have investigated the influence of aerobic physical exercise to the VGEF concentration of wistar rat’s brain. Methods: This was experimental study using post test only control group design. Independent t-test was used as statistical test. The samples were twenty four wistar rat (Rattus Norvegicus) which were divided into four groups: group P1 (control group), group P2 (treatment group with once-a-week exercise), group P3 (treatment group with three time-a-week exercise), and group P4 (treatment group with seven time-a-week exercise). Group P2, P3, and P4 were treated with treadmil with speed of 20 m/minute for 30 minutes. The concentration of VEGF was determined by ELISA. Results: There was a significant increase of VEGF in treatment group compared with control one (<0.05). The maximum increase was found in group P2 (129.02±64.49) and the minimum increase was in group P4 (96.98±11.20). Conclusion: The frequency of aerobic physical exercises influenced the concentration of Vascular Endhothelial Growth Factor (VEGF) of brain tissue of Rattus Norvegicus.

Keywords: brain tissue, hypoxia, physical exercises, vascular endhothelial growth factor

Procedia PDF Downloads 487

Authors: Ilirjan Malollari, Redi Buzo, Lorina Lici

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This study was done for the characterization of polyphenols changes of anthocyanins, flavonoids, the color intensity and total polyphenols index, maturity and oxidation index during the process of micro-oxygenation of wine that comes from a specific geographic area in the southeastern region of the country. Also, through mathematical modeling of the oxygen distribution within solution of wort for wine fermentation, was shown the strong impact of carbon dioxide present in the liquor. Analytical results show periodic increases of color intensity and tonality, reduction level of free anthocyanins and flavonoids free because of polycondensation reactions between tannins and anthocyanins, increased total polyphenols index and decrease the ratio between the flavonoids and anthocyanins offering a red stabilize wine proved by sensory degustation tasting for color intensity, tonality, body, tannic perception, taste and remained back taste which comes by specific area associated with environmental indications. Micro-oxygenation of wine is a wine-making technique, which consists in the addition of small and controlled amounts of oxygen in the different stages of wine production but more efficiently after end of alcoholic fermentation. The objectives of the process include improved mouth feel (body and texture), color enhanced stability, increased oxidative stability, and decreased vegetative aroma during polyphenols changes process. A very important factor is polyphenolics organic grape composition strongly associated with the environment geographical specifics area in which it is grown the grape.

Keywords: micro oxygenation, polyphenols, environment, wine stability, diffusion modeling

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Authors: Dhivya Arumugam, Kaliyappan Thananjeyan

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The monomer of (3-((4-(methacryloyloxy)phenylimino)methyl)-2-hydroxybenzoic acid) schiff base polymer was prepared by reacting methacryloyl chloride with imine compound derived from 3-formylsalisylic acid and 4- aminophenol. The monomer was polymerized in DMF at 70oC using benzoyl peroxide as free radical initiator. Polymer metal complex was obtained in DMF solution of polymer with aqueous solution of metal ions. The polymer and the polymer metal complex were characterized by elemental analysis and spectral studies. The elemental analysis data suggest that the metal to ligand ratio is 1:1 and hence, it acts as a binucleating compartmental ligand. The IR spectral data of these complexes suggest that the metals are coordinated through nitrogen of the imine group, the oxygen of carboxylate ion and the oxygen of the phenolic –OH group which also acts as the bridging ligand. The electronic spectra and magnetic moments of the polychelates shows that octahedral and square planar structure for Ni(II) and Cu(II) complexes respectively. X-ray diffraction studies revealed that polychelates are highly crystalline. The thermal and electrical properties, catalytic activity, structure property relationships are discussed. Further the synthesized polymer was used for metal uptake studies from waste water, which is one of the effective waste water treatment strategies. And also, the polymers and polychelates were investigated for antimicrobial activity with various microorganisms by using agar well diffusion method and the results have been discussed.

Keywords: acyclic compartmental ligands, binucleating ligand, 3-formylsalicylic acid, free radical polymerization, polluting ions, polychelate

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Authors: W. S. Thulasitha, N. Umasuthan, G. I. Godahewa, Jehee Lee

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In fish, innate immune defense is the first immune response against microbial pathogens which consists of several antimicrobial components. Galectins are one of the carbohydrate binding lectins that have the ability to identify pathogen by recognition of pathogen associated molecular patterns. Galectins play a vital role in the regulation of innate and adaptive immune responses. Rock bream Oplegnathus fasciatus is one of the most important cultured species in Korea and Japan. Considering the losses due to microbial pathogens, present study was carried out to understand the molecular and functional characteristics of a galectin in normal and pathogenic conditions, which could help to establish an understanding about immunological components of rock bream. Complete cDNA of rock bream galectin like protein B (rbGal like B) was identified from the cDNA library, and the in silico analysis was carried out using bioinformatic tools. Genomic structure was derived from the BAC library by sequencing a specific clone and using Spidey. Full length of rbGal like B (contig14775) cDNA containing 517 nucleotides was identified from the cDNA library which comprised of 435 bp in the open reading frame encoding a deduced protein composed of 145 amino acids. The molecular mass of putative protein was predicted as 16.14 kDa with an isoelectric point of 8.55. A characteristic conserved galactose binding domain was located from 12 to 145 amino acids. Genomic structure of rbGal like B consisted of 4 exons and 3 introns. Moreover, pairwise alignment showed that rock bream rbGal like B shares highest similarity (95.9 %) and identity (91 %) with Takifugu rubripes galectin related protein B like and lowest similarity (55.5 %) and identity (32.4 %) with Homo sapiens. Multiple sequence alignment demonstrated that the galectin related protein B was conserved among vertebrates. A phylogenetic analysis revealed that rbGal like B protein clustered together with other fish homologs in fish clade. It showed closer evolutionary link with Takifugu rubripes. Tissue distribution and expression patterns of rbGal like B upon immune challenges were performed using qRT-PCR assays. Among all tested tissues, level of rbGal like B expression was significantly high in gill tissue followed by kidney, intestine, heart and spleen. Upon immune challenges, it showed an up-regulated pattern of expression with Edwardsiella tarda, rock bream irido virus and poly I:C up to 6 h post injection and up to 24 h with LPS. However, In the presence of Streptococcus iniae rbGal like B showed an up and down pattern of expression with the peak at 6 - 12 h. Results from the present study revealed the phylogenetic position and role of rbGal like B in response to microbial infection in rock bream.

Keywords: galectin like protein B, immune response, Oplegnathus fasciatus, molecular characterization

Procedia PDF Downloads 351

Authors: Rupak Kumar Sarma, Ratul Saikia

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Macrophytes encompass major functional group in eutrophic wetland ecosystems. As a key functional element of freshwater lakes, they play a crucial role in regulating various wetland biogeochemical cycles, as well as maintain the biodiversity at the ecosystem level. The high carbon-rich underground biomass of macrophyte populations may harbour diverse microbial community having significant potential in maintaining different biogeochemical cycles. The present investigation was designed to study the macrophyte-microbe interaction in coupled nitrification and denitrification, considering Deepor Beel Lake (a Ramsar conservation site) of North East India as a model eutrophic system. Highly eutrophic sites of Deepor Beel were selected based on sediment oxygen demand and inorganic phosphorus and nitrogen (P&N) concentration. Sediment redox potential and depth of the lake was chosen as the benchmark for collecting the plant and sediment samples. The average highest depth in winter (January 2016) and summer (July 2016) were recorded as 20ft (6.096m) and 35ft (10.668m) respectively. Both sampling depth and sampling seasons had the distinct effect on variation in macrophyte community composition. Overall, the dominant macrophytic populations in the lake were Nymphaea alba, Hydrilla verticillata, Utricularia flexuosa, Vallisneria spiralis, Najas indica, Monochoria hastaefolia, Trapa bispinosa, Ipomea fistulosa, Hygrorhiza aristata, Polygonum hydropiper, Eichhornia crassipes and Euryale ferox. There was a distinct correlation in the variation of major sediment physicochemical parameters with change in macrophyte community compositions. Quantitative estimation revealed an almost even accumulation of nitrate and nitrite in the sediment samples dominated by the plant species Eichhornia crassipes, Nymphaea alba, Hydrilla verticillata, Vallisneria spiralis, Euryale ferox and Monochoria hastaefolia, which might have signified a stable nitrification and denitrification process in the sites dominated by the selected aquatic plants. This was further examined by a systematic analysis of microbial populations through culture dependent and independent approach. Culture-dependent bacterial community study revealed the higher population of nitrifiers and denitrifiers in the sediment samples dominated by the six macrophyte species. However, culture-independent study with bacterial 16S rDNA V3-V4 metagenome sequencing revealed the overall similar type of bacterial phylum in all the sediment samples collected during the study. Thus, there might be the possibility of uneven distribution of nitrifying and denitrifying molecular markers among the sediment samples collected during the investigation. The diversity and abundance of the nitrifying and denitrifying molecular markers in the sediment samples are under investigation. Thus, the role of different aquatic plant functional types in microorganism mediated nitrogen cycle coupling could be screened out further from the present initial investigation.

Keywords: denitrification, macrophyte, metagenome, microorganism, nitrification

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Authors: Fangtian Fan, Zhaoguo Liu, Yin Lu

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Early recurrence (ER) (< 1 year) after liver resection is one of the most important factors that impacts the prognosis of patients with hepatocellular carcinoma (HCC). However, the molecular mechanisms and predictive indexes of ER after curative resection remain largely unknown. The present study aimed to exploit the role of EGFR signaling in EMT and early recurrence of HCC after curative resection and elucidate the molecular mechanisms. Our results showed that nuclear beta-catenin / PKM2 was a independent predictor of early recurrence after curative resection in EGFR-overexpressed HCC. Mechanistic investigation indicated that nuclear accumulation of beta-catenin and PKM2 induced by EGFR signal promoted HCC cell invasion and proliferation, which were required for early recurrence of HCC. These effects were mediated by PI3K/AKT and ERK pathways rather than the canonical Wnt signaling. In conclusions, EGFR signal induced-nuclear translocation of beta-catenin and PKM2 promotes HCC malignancy and indicates early recurrence after curative resection.

Keywords: beta-catenin, early recurrence, hepatocellular carcinoma, malignancy, PKM2

Procedia PDF Downloads 354

Authors: Innocent O. Arukalam, Emeka E. Oguzie

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Interest in the development of eco-friendly anti-corrosion coatings using bio-based renewable materials is gaining momentum recently. To this effect, chitin biopolymer, which is non-toxic, biodegradable, and inherently possesses anti-microbial property, was successfully synthesized from snail shells and used as a filler in the preparation of epoxy coating. The chitin particles were characterized with contact angle goniometer, scanning electron microscope (SEM), Fourier transform infrared (FTIR) spectrophotometer, and X-ray diffractometer (XRD). The performance of the coatings was evaluated by immersion and electrochemical impedance spectroscopy (EIS) tests. Electronic structure properties of the coating ingredients and molecular level interaction of the corrodent and coated Q235 steel were appraised by quantum chemical computations (QCC) and molecular dynamics (MD) simulation techniques, respectively. The water contact angle (WCA) measurement of chitin particles was found to be 129.3o while that of chitin particles modified with amino trimethoxy silane (ATMS) was 149.6o, suggesting it is highly hydrophobic. Immersion and EIS analyses revealed that epoxy coating containing silane-modified chitin exhibited lowest water absorption and highest barrier as well as anti-corrosion performances. The QCC showed that quantum parameters for the coating containing silane-modified chitin are optimum and therefore corresponds to high corrosion protection. The high negative value of adsorption energies (Eads) for the coating containing silane-modified chitin indicates the coating molecules interacted and adsorbed strongly on the steel surface. The observed results have shown that silane-modified epoxy-chitin coating would perform satisfactorily for surface protection of metal structures in saline environment.

Keywords: chitin, EIS, epoxy coating, hydrophobic, molecular dynamics simulation, quantum chemical computation

Procedia PDF Downloads 90

Authors: Ju Young Kim, Mohammad Zahirul Islam, Mahmuda Akter Mele, Su Jeong Han, Hyuk Sung Yoon, In-Lee Choi, Ho-Min Kang

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Strawberry and tomato fruits were harvested at the red ripens maturity stage in the Republic of Korea. The fruits were dipped in fungi solution and afterwards were sterilized with sodium hypochlorite (NaOCl) and chlorine dioxide (ClO2) gas. Some fruits were dipped in 150μL/L NaOCl solution for 10 minutes, and others were treated with 5μL/L ClO2 gas for 12 hours and packed with 20,000 cc OTR (oxygen transmission rate) film, the rest were packed in 10,000 cc OTR film inserted with 5μL/L ClO2 gas. 5μL/L ClO2 gas insert treatment showed the lowest carbon dioxide and ethylene, and the highest oxygen concentration was on the final storage day (15th day) in both strawberry and tomato fruits. Tomato fruits showed the lowest fresh weight loss in 5μL/L ClO2 gas insert treatment. The visual quality as well as shelf life showed the highest in 5μL/L ClO2 gas insert treatment of both strawberry and tomato fruits. In addition, the fungal incidence of strawberry and tomato fruits were the most suppressed in 5μL/L ClO2 gas insert treatment. 5μL/L ClO2 gas insert treatment showed higher firmness and soluble solids in both strawberry and tomato fruits. So, 5μL/L ClO2 gas insert treatment may be useful to prevent the fungal incidence as well as retaining the postharvest quality, and increase the shelf life of strawberry and tomato fruits for long term storage. This study was supported by Export Promotion Technology Development Program (314027-03), IPET, Ministry of Agriculture, Food and Rural Affairs, Republic of Korea.

Keywords: chlorine dioxide, ethylene, fungi, sodium hypochlorite

Procedia PDF Downloads 361

Authors: Subodh Kumar, Sanjeev Kumar Sharma, Gaurav Kaushik, Pramod Avti, Phulen Sarma, Bikash Medhi, Krishan Lal Khanduja

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Background: It is well known that cigarette smoke is one of the causative factors in various lung diseases especially cancer. Carcinogens and oxidant molecules present in cigarette smoke not only damage the cellular constituents (lipids, proteins, DNA) but may also regulate the molecular pathways involved in inflammation and cancer. Continuous oxidative stress caused by the constituents of cigarette smoke leads to higher PhospholipaseA₂ (PLA₂) activity, resulting in elevated levels of secondary metabolites whose role is well defined in cancer. To reduce the burden of chronic inflammation as well as oxidative stress, and higher levels of secondary metabolites, we checked the curative potential of PLA₂ inhibitor Bromoenol Lactone (BEL) during continuous exposure of cigarette smoke condensate (CSC). Aim: To check the therapeutic potential of Bromoenol Lactone (BEL), an inhibitor of PhospholipaseA₂s, in pathways of CSC-induced changes in type I and type II alveolar epithelial cells. Methods: Effect of BEL on CSC-induced PLA2 activity were checked using colorimetric assay, cellular toxicity using cell viability assay, membrane integrity using fluorescein di-acetate (FDA) uptake assay, reactive oxygen species (ROS) levels and apoptosis markers through flow cytometry, and cellular regulation using MAPKinases levels, in lung epithelium. Results: BEL significantly mimicked CSC-induced PLA₂ activity, ROS levels, apoptosis, and kinases level whereas improved cellular viability and membrane integrity. Conclusions: Current observations revealed that BEL may be a potential therapeutic agent during Cigarette smoke-induced anomalies in lung epithelium.

Keywords: cigarette smoke condensate, phospholipase A₂, oxidative stress, alveolar epithelium, bromoenol lactone

Procedia PDF Downloads 183

Authors: Nicholas Bayfield, Mark Newman

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Case Presentation: A 48-year-old male was brought in by ambulance after an out-of-hospital cardiac arrest, with 20 minutes of good-quality cardiopulmonary resuscitation in the community. Return of spontaneous circulation was achieved with defibrillation, revealing an inferior ST-elevation myocardial infarction. He was revascularized emergently in the cath lab and stabilised. Following the procedure, he was noted to have paradoxical respiratory movements of the sternum and high oxygen requirements. CT imaging demonstrated a flail chest with bilateral anterior rib 1-7 fractures as well as a large left-sided extra-pleural haematoma and small haemopneumothorax, secondary to CPR. The patient’s ventilation was stabilised with oxygen via a high-flow humidifier. Pain relief was provided. The anatomy of his rib fractures was not easily amenable to operative fixation. In addition, he was considered to be a high-risk operative candidate due to his recent arrest. He was managed thus non-operatively with an external vacuum dressing applied to the anterior chest wall to minimise respiratory compromise and minimise pain from the motion around the rib fracture sites. Non-operative management was successful, and the patient was reviewed one month later. The paradoxical sternal movement had abated. Discussion: External vacuum dressing has been trialled for non-operative management of rib fractures with varying success. It provides an external brace to minimise fracture site movement during respiration and coughing, thus minimising pain. This modality should be considered a low-cost, high-reward adjunct to non-operative management of bony thoracic trauma.

Keywords: thoracic surgery, thoracic trauma, rib fractures, negative pressure dressing

Procedia PDF Downloads 153

Authors: C. Asha Poorna, N. S. Pradeep

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The biological function of lipase is to catalyze the hydrolysis of triacylglycerols to give free fatty acid, diacylglycerols, mono-acylglycerols and glycerol. They constitute the most important group of biocatalysts for biotechnological applications. The aim of the present study was to identify the lipolytic activity of Streptomyces sp. From soil sample collected from the sacred groves of southern Kerala. The culture conditions of the isolate were optimised and the enzyme was purified and characterised. The purification was attempted with acetone precipitation. The isolate observed to have high lipolytic activity and identified to be of Streptomyces strain. The purification was attempted with acetone precipitation. The purified enzyme observed to have an apparent molecular mass of ~60kDa by sodium dodecyl sulphate polyacrylamide gel electrophoresis (SDS-PAGE). The enzyme showed maximum activity at 60oC and pH-8. The lipase showed tolerance towards different organic solvents like ethanol and methanol that are commonly used in transesterification reactions to displace alcohol from triglycerides contained in renewable resources to yield fatty acid alkyl esters known as biodiesel.

Keywords: lipase, Streptomyces, biodiesel, fatty acid, transesterification

Procedia PDF Downloads 322

Authors: Naveeda Akhtar Qureshi, Wajiha

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Coccidiosis is a protozoan parasitic disease of genus Eimeria. It is an avian infection causing a great economic loss of 3 billion USD per year globally. A number of anticoccidial drugs are in use however many of them have side effects and cost effective. With increase in poultry demand throughout the world there is a need of more drugs and vaccines against coccidiosis. The present study is based upon the use of F. racemosa a medicinal plant to be a potential source of anticoccidial agents. The methanolic leaves extract was fractionated by column and thin layer chromatography and got nineteen fractions. Each fraction different concentrations was evaluated for its anticoccidial properties in an invitro experiment against E. tenella, E. necatrix and E. mitis. The anticoccidial active fractions were further characterized by spectroscopy (UV-Vis, FTIR) and GC-MS analysis. The in silico molecular docking of active fractions identified compounds were carried out. Among all fractions significantly maximum sporulation inhibition efficacy was shown by F-19 (67.11±2.18) followed by F-15 (65.21±1.34) at concentration of 30mg/ml against E. tenella. The significantly highest sporozoites viability inhibition was shown by F-19 (69.23±2.11) followed by F-15 (67.14±1.52) against E. necatrix at concentration 30mg/ml. Anticoccidial active fractions 15 and 19 showed peak spectrum at 207 and 202nm respectively by UV analysis. Their FTIR analysis confirmed the presence of carboxylic acid, amines, phenols, etc. Anticoccidial active compounds like Cyclododecane methanol, oleic acid, Octadecanoic acid, etc were identified by GC-MS analysis. Identified compounds in silico molecular docking study showed that cyclododecane methanol of F-19 and oleic acid of F-15 showed highest binding affinity with target S-Adenosylmethionine synthase. Hence for further authentication in vivo anticoccidial studies are recommended.

Keywords: ficus racemosa, cluster fig, column chromatography, anticoccidial fractions, GC-MS, molecular docking., s-adenosylmethionine synthase

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Authors: Suliman Khan, Rabeea Siddique, Mengzhou Xue

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Background: Patients with neurological disorders often display altered circadian rhythms. The disrupted circadian rhythms through chronic jetlag or shiftwork are thought to increase the risk and severity of human disease, including cancer, psychiatric, and related brain diseases. In this study, we investigated the impact of shiftwork or chronic jetlag (CJL) like conditions on mice’s brains. Transcriptome profiling based on RNA sequencing revealed that genes associated with serious neurological disorders were differentially expressed in the nucleus accumbens (NAc) and prefrontal cortex (PFC). According to the qPCR analysis, several key regulatory genes associated with neurological disorders were significantly altered in the NAc, PFC, hypothalamus, hippocampus, and striatum. Serotonin levels and the expression levels of serotonin transporters and receptors were significantly altered in mice treated with CJL. Overall, these results indicate that CJL may increase the risk of neurological disorders by disrupting the key regulatory genes, biological functions, serotonin, and corticosterone. These molecular linkages can further be studied to investigate the mechanism underlying CJL or shiftwork-mediated neurological disorders in order to develop treatment strategies.

Keywords: chronic jetlag, molecular profiles, brain disorders, circadian rhythms

Procedia PDF Downloads 116