Search results for: binding free energies

Authors: Murali Aarthy, Sanjeev Kumar Singh

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High risk human papillomaviruses are highly associated with the carcinoma of the cervix and the other genital tumors. Cervical cancer develops through the multistep process in which increasingly severe premalignant dysplastic lesions called cervical intraepithelial neoplastic progress to invasive cancer. The oncoprotein E7 of human papillomavirus expressed in the lower epithelial layers drives the cells into S-phase creating an environment conducive for viral genome replication and cell proliferation. The replication of the virus occurs in the terminally differentiating epithelium and requires the activation of cellular DNA replication proteins. To date, no suitable drug molecule is available to treat HPV infection whereas identification of potential drug targets and development of novel anti-HPV chemotherapies with unique mode of actions are expected. Hence, our present study aimed to identify the potential inhibitors analogous to EGCG, a green tea molecule which is considered to be safe to use for mammalian systems. A 3D similarity search on the natural small molecule library from natural product database using EGCG identified 11 potential hits based on their similarity score. The structure based docking strategies were implemented in the potential hits and the key interacting residues of protein with compounds were identified through simulation studies and binding free energy calculations. The conformational changes between the apoprotein and the complex were analyzed with the simulation and the results demonstrated that the dynamical and structural effects observed in the protein were induced by the compounds and indicated the dominance to the oncoprotein. Overall, our study provides the basis for the structural insights of the identified potential hits and EGCG and hence, the analogous compounds identified can be potent inhibitors against the HPV 16 E7 oncoprotein.

Keywords: EGCG, oncoprotein, molecular dynamics simulation, analogues

Procedia PDF Downloads 127

Authors: Farid Yuristiawan, Aulina R. Rahmi, Detty Iryani, Gunawan

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Glass ionomer cement is one of the filling material that often used in the field of dentistry because it is relatively less expensive and mostly available. Surface hardness is one of the most important properties of restoration material; it is the ability of material to stand against indentation, which is directly connected to the material compressive strength and its ability to withstand abrasion. The higher surface hardness of a material means it is better to withstand abrasion. The existence of glass ionomer cement in the mouth makes it susceptible to any substance that comes into mouth, one of them is mouthwash which is a solution that used for many purposes such as antiseptic, astringent, to prevent caries, and bad breath. The presence of alcohol in mouthwash could affect the properties of glass ionomer cement, surface hardness. Objective: To determine the comparison of surface hardness of glass ionomer cement which soaked in alcohol containing mouthwash and alcohol-free mouthwash. Methods: This research is a laboratory experimental type study. There were 30 samples made from GC FUJI IX GP EXTRA and then soaked in artificial saliva for the first 24 hours inside incubator which temperature and humidity were controlled. Samples then divided into three groups. The first group will be soaked in alcohol-containing mouthwash; second group will be soaked alcohol-free mouthwash and control group will be soaked in artificial saliva for 6 hours inside incubator. Listerine is the mouthwash that was used on this research and surface hardness was examined using Vickers Hardness Tester. The result of this research shows mean value for surface hardness of the first group is 16.36 VHN, 24.04 VHN for second group, and 43.60 VHN for control group. The result one way ANOVA with post hoc Bonferroni comparing test show significant results p = 0.00. Conclusions: The data showed there were statistically significant differences of surface hardness between each group, which surface hardness of the first group is lower than the second group, and both surface hardness of the first (alcohol mouthwash) and second group (alcohol-free mouthwash) are lowered than control group (p = 0.00).

Keywords: glass ionomer cement, mouthwash, surface hardness, Vickers hardness tester

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Authors: Elif Cakir, Görkem Özülkü, Hatice Bekiroğlu, Muhammet Arici, Osman Sağdic

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It is important to be able to formulate cakes with a wide consumption mass with gluten-free and high nutritional value ingredients to increase the consumption possibilities of people with limited nutrition opportunities. Although people do not prefer Prunus spinosa (PS)because of its sour taste and its use in the food industry is limited on a local scale, the potential of using PS, which is a naturally rich source of many micronutrients and bioactive compounds, in glutenfree cake production has been investigated. In this study, the potential of using PS, a natural wild fruit, in the production of functional gluten-free cakes was investigated. It was aimed to evaluate the effects of freeze-dried and powdered PS-enriched rice flour cakes on tech functionality, nutrition and eating quality. In terms of physicochemical properties, PS raises increased the ash, protein, and moisture values of the cakes. PS with high phenolic content, phenolic component content, and radical reducing power made by ABTS, FRAP, and DPPH techniques were higher in all samples than control, and the highest 4% PS was determined in cakes. In terms of the glycemic index (GI), which is an important feature of diet products, it was determined that the GI in cakes decreased by 86.30±1.04.75.05±1.16 and 69.38±1.21, respectively, with the increase in PS ratio. Except for the 1%, PS added sample, the increase in PS caused a decrease in specific volume, % porosity and increase in hardness, including 4 days of storage. PS increase decreased the L* and b* values and increased a* value and redness of the cake. Sensory liking of the cake samples containing PS was scored significantly (p<0.05) higher of control.

Keywords: Prunus spinosa, gluten-free cake, antioxidant, phenolic, glycemic index

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Authors: Ibnorachid Zakaria, El Bikri Khalid, Benamar Rhali, Farah Abdoun

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The aim of the present work is to study the linear free symmetric vibration of three-layer sandwich beam using the energy method. The zigzag model is used to describe the displacement field. The theoretical model is based on the top and bottom layers behave like Euler-Bernoulli beams while the core layer like a Timoshenko beam. Based on Hamilton’s principle, the governing equation of motion sandwich beam is obtained in order to calculate the linear frequency parameters for a clamped-clamped and simple supported-simple-supported beams. The effects of material properties and geometric parameters on the natural frequencies are also investigated.

Keywords: linear vibration, sandwich, shear deformation, Timoshenko zig-zag model

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Authors: A. Chellil, A. Nour, S. Lecheb, H. Mechakra, A. Bouderba, H. Kebir

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In this paper, the dynamic response for the instability of a composite rotor is presented, under dynamic loading response in the harmonic analysis condition. The analysis of the stress which operates the rotor is done. Calculations of different energies and the virtual work of the aerodynamic loads from the rotor blade is developed. The use of the composite material for the rotor, offers a good stability. Numerical calculations on the model develop of three dimensions prove that the damage effect has a negative effect on the stability of the rotor. The study of the composite rotor in transient system allowed to determine the vibratory responses due to various excitations.

Keywords: rotor, composite, damage, finite element, numerical

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Authors: Youn Young Shim, Ji Hye Kim, Jae Youl Cho, Martin JT Reaney

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Flaxseed (Linumusitatissimum L.) is gaining popularity in the food industry as a superfood due to its health-promoting properties. Linusorbs (LOs, a.k.a. Cyclolinopeptide) are bioactive compounds present in flaxseed exhibiting potential health effects. The study focused on the effects of processing and storage on the stability of flaxseed-derived LOs added to various bakery products. The flaxseed meal fortified gluten-free (GF) bakery bread was prepared, and the changes of LOs during the bread-making process (meal, fortified flour, dough, and bread) and storage (0, 1, 2, and 4 weeks) at different temperatures (−18 °C, 4 °C, and 22−23 °C) were analyzed by high-performance liquid chromatography-diode array detection. The total oxidative LOs and LO1OB2 were almost kept stable in flaxseed meals at storage temperatures of 22−23 °C, −18 °C, and 4 °C for up to four weeks. Processing steps during GF-bread production resulted in the oxidation of LOs. Interestingly, no LOs were detected in the dough sample; however, LOs appeared when the dough was stored at −18 °C for one week, suggesting that freezing destroyed the sticky structure of the dough and resulted in the release of LOs. The final product, flaxseed meal fortified bread, could be stored for up to four weeks at −18 °C and 4 °C, and for one week at 22−23 °C. All these results suggested that LOs may change during processing and storage and that flaxseed flour-fortified bread should be stored at low temperatures to preserve effective LOs components.

Keywords: linum usitatissimum L., flaxseed, linusorb, stability, gluten-free, peptides, cyclolinopeptide

Procedia PDF Downloads 179

Authors: Reza Vakili

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This experiment was conducted to investigate the effect of duration water restriction of drinking water and salinity level on production performance, egg quality and biochemical and hematological blood indices of laying hens. A total of 240 Hy-Line laying hens were used in a completely randomized design with a 2 × 2 factorial arrangement of treatments. Experimental treatments were: 1) free access to drinking water and a low level of salinity (TDS below 500 mg/L) (FAW+LS), 2) free access to water and a high level of salinity (TDS above 1500 mg/L), (FAW+HS), 3) 12 h nightly water restriction and a low level of salinity (LAW+LS), and 4) 12 h water restriction and a high level of salinity (LAW+HS). Intake of feed, percentage of egg production and egg weight and mass were not affected by water restriction or salinity level (P > 0.05), however, a trend (P < 0.01) for lower water consumption was detected in water-restricted hens, regardless of salinity level (213 vs 187). A tendency for lower eggshell and yolk weights was observed in hens that had limited access to water with high salinity compared to those had free access to high saline water (P = 0.08). Serum total protein and glucose concentrations significantly reduced (P < 0.05) in hens drank high salinity water, regardless of water restriction. Moreover, saline water increased the concentration of uric acid, creatinine, and cholesterol when compared to low salinity drank-hens (P < 0.05). The concentrations of ALT and AST increased with salinity level (P < 0.05) and water restriction caused an increment in AST content (P < 0.05). In conclusion, Hy-Line laying hens could withstand water restriction, whilst could not tolerate water salinity of about 1500 mg/L.

Keywords: chemical pollutants, eggs, laying hens, salinity, water quality

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Authors: Suleiman Bashir Adamu, Lawan Sani Taura

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We study the role of boundary conditions via -symmetric quantum mechanics, where denotes parity operator and denotes time reversal operator. Using the one-dimensional Schrödinger Hamiltonian for a free particle in an infinite square well, we introduce symmetric boundary conditions. We find solutions of the 1D Klein-Gordon equation for a free particle in an infinite square well with Hermitian boundary and symmetry boundary conditions, where in both cases the energy eigenvalues and eigenfunction, respectively, are obtained.

Keywords: Eigenvalues, Eigenfunction, Hamiltonian, Klein- Gordon equation, PT-symmetric quantum mechanics

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Authors: Sakapas Saengchai

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This paper studied the participation of juvenile with driven of tobacco control in education institute: case study of Suan Sunandha Rajabhat University is qualitative research has objective to study participation of juvenile with driven of tobacco control in University, as guidance of development participation of juvenile with driven of tobacco control in education institute the university is also free-cigarette university. There are qualitative researches on collection data of participation observation, in-depth interview of group conversation and agent of student in each faculty and college and exchange opinion of student. Result of study found that participation in tobacco control has 3 parts; 1) Participation in campaign of tobacco control, 2) Academic training and activity of free-cigarette of university and 3) As model of juvenile in tobacco control. For guidelines on youth involvement in driven tobacco control is universities should promote tobacco control activities. Reduce smoking campaign continues include a specific area for smokers has living room as sign clearly, staying in the faculty / college and developing network of model students who are non-smoking. This is a key role in the coordination of university students driving to the free cigarette university. Including the strengthening of community in the area and outside the area as good social and quality of country.

Keywords: participation, juvenile, tobacco control, institute

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Authors: Lynn Lehmann, Dinorah Leyva, Ana Lazic, Stefan Duhr, Philipp Baaske

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Characterization of biomolecular interactions, such as protein-protein, protein-nucleic acid or protein-small molecule, provides critical insights into cellular processes and is essential for the development of drug diagnostics and therapeutics. Here we present a novel, label-free, and tether-free technology to analyze picomolar to millimolar affinities of biomolecular interactions by Microscale Thermophoresis (MST). The entropy of the hydration shell surrounding molecules determines thermophoretic movement. MST exploits this principle by measuring interactions using optically generated temperature gradients. MST detects changes in the size, charge and hydration shell of molecules and measures biomolecule interactions under close-to-native conditions: immobilization-free and in bioliquids of choice, including cell lysates and blood serum. Thus, MST measures interactions under close-to-native conditions, and without laborious sample purification. We demonstrate how MST determines the picomolar affinities of antibody::antigen interactions, and protein::protein interactions measured from directly from cell lysates. MST assays are highly adaptable to fit to the diverse requirements of different and complex biomolecules. NanoTemper´s unique technology is ideal for studies requiring flexibility and sensitivity at the experimental scale, making MST suitable for basic research investigations and pharmaceutical applications.

Keywords: biochemistry, biophysics, molecular interactions, quantitative techniques

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Authors: A. Shahsavar, Z. Jakub

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Due to the outstanding properties of the 2D metal-organic frameworks (MOF), intensive computational and experimental studies have been done. However, the lack of fundamental studies of MOFs on the graphene backbone is observed. This work studies Fe and Ni as metal and tetracyanoquinodimethane (TCNQ) with a high electron affinity as an organic linker functionalized on graphene. Here we present DFT calculations results to unveil the electronic and magnetic properties of iron and nickel-TCNQ physisorbed on graphene. Adsorption and Fermi energies, structural, and magnetic properties will be reported. Our experimental observations prove Fe- and NiTCNQ@Gr/Ir(111) are thermally highly stable up to 500 and 250°C, respectively, making them promising materials for single-atom catalysts or high-density storage media.

Keywords: DFT, graphene, MTCNQ, self-assembly

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Authors: A. Jameel, G. A. Harmain, Y. Anand, J. H. Masoodi, F. A. Najar

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The present study investigates the effect of inclusions on the shape and size of crack tip plastic zones in engineering materials subjected to static loads by employing the element free Galerkin method (EFGM). The modeling of the discontinuities produced by cracks and inclusions becomes independent of the grid chosen for analysis. The standard displacement approximation is modified by adding additional enrichment functions, which introduce the effects of different discontinuities into the formulation. The level set method has been used to represent different discontinuities present in the domain. The effect of inclusions on the extent of crack tip plastic zones is investigated by solving some numerical problems by the EFGM.

Keywords: EFGM, stress intensity factors, crack tip plastic zones, inclusions

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Authors: Min Dai, Hong Liu, Shuaijie Qian

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We study a portfolio selection problem of an investor who faces constraints on rebalancing frequency, which is common in pension fund investment. We formulate it as a multiple optimal stopping problem and utilize the dynamic programming principle. By numerically solving the corresponding Hamilton-Jacobi-Bellman (HJB) equation, we find a series of free boundaries characterizing optimal strategy, and the constraints significantly impact the optimal strategy. Even in the absence of transaction costs, there is a no-trading region, depending on the number of the remaining trading chances. We also find that the equivalent wealth loss caused by the constraints is large. In conclusion, our model clarifies the impact of the constraints on transaction frequency on the optimal strategy.

Keywords: portfolio selection, rebalancing frequency, optimal strategy, free boundary, optimal stopping

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Authors: Hermalina Sinay, Estri L. Arumingtyas

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The research objective was to determine the expression level of dehydration responsive element binding/DREB gene of local corn cultivars from Kisar Island Maluku. The study design was a randomized block design with single factor consist of six local corn cultivars obtained from farmers in Kisar Island and one reference varieties wich has been released by the government as a drought-tolerant varieties and obtained from Cereal Crops Research Institute (ICERI) Maros South Sulawesi. Leaf samples were taken is the second leaf after the flag leaf at the 65 days after planting. Isolation of total RNA from leaf samples was carried out according to the protocols of the R & A-BlueTM Total RNA Extraction Kit and was used as a template for cDNA synthesis. The making of cDNA from total RNA was carried out according to the protocol of One-Step Reverse Transcriptase PCR Premix Kit. Real Time-PCR was performed on cDNA from reverse transcription followed the procedures of Real MODTM Green Real-Time PCR Master Mix Kit. Data obtained from the real time-PCR results were analyzed using relative quantification method based on the critical point / Cycle Threshold (CP / CT). The results of gene expression analysis of DREB gene showed that the expression level of the gene was highest obtained at Deep Yellow local corn cultivar, and the lowest one was obtained at the Rubby Brown Cob cultivar. It can be concluded that the expression level of DREB gene of Deep Yellow local corn cultivar was highest than other local corn cultivars and Srikandi variety as a reference variety.

Keywords: expression, level, DREB gene, local corn cultivars, Kisar Island, Maluku

Procedia PDF Downloads 299

Authors: Liu-Chao Qiu

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The damage caused by surge waves generated in water bodies by flow-like landslides can be very high in terms of human lives and economic losses. The complicated phenomena occurred in this highly unsteady process are difficult to model because three interacting phases: air, water and sediment are involved. The problem therefore is challenging since the effects of non-Newtonian fluid describing the rheology of the flow-like landslides, multi-phase flow and free surface have to be included in the simulation. In this work, the commercial computational fluid dynamics (CFD) package FLUENT is used to model the surge waves due to flow-like landslides. The comparison between the numerical results and experimental data reported in the literature confirms the accuracy of the method.

Keywords: flow-like landslide, surge wave, VOF, non-Newtonian fluids, multi-phase flows, free surface flow

Procedia PDF Downloads 416

Authors: Chengliang Xie, Jinhyun Ryu, Hyun Joon Kim, Gyeong Jae Cho, Wan Sung Choi, Sang Soo Kang, Kye Man Cho, Dong Hoon Lee

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Obesity has become a global health problem and a source of major metabolic diseases like type-2 diabetes, hypertension, heart disease, nonalcoholic fatty liver and cancer. Synthetic anti-obesity drugs are effective but very costly and with undesirable side effects, so natural products such as soybean are needed as an alternative for obesity treatment. Lactobacillus Plantarum P1201is a probiotic bacterial strain reported to produce conjugated linoleic acid (CLA) and increase the ratio of aglycone-isoflavone of soybean, both of which have anti-obesity effect. In this study, the anti-obesity effect of the fermented soybean extract with P1201 (FSE) will be evaluated compared with that of the soybean extract (SE) by 3T3-L1 cells as an in vitro model of adipogenesis. 3T3-L1 cells were treated with SE and FSE during the nine days of the differentiation, lipid accumulation was evaluated by oil-red staining and triglyceride content and the mRNA expression level of adipogenic or lipogenic genes were analyzed by RT-PCR and qPCR. The results showed that formation of lipid droplets in differentiated 3T3-L1 cells was inhibited and triglyceride content was reduced by 23.1% after treated with 1000 μg/mL of FSE compared with control. For SE-treated groups, no delipidating effect was observed. The effect of FSE on adipogenesis inhibition can be attributed to the down-regulation of mRNA expressionof CCAAT/enhancer binding protein (C/EBP-α), lipoprotein lipase (LPL), adiponectin, adipocyte fatty acid-binding protein (aP2), fatty acid synthesis (FAS) and CoA carboxylase (ACC). Our results demonstrated that the anti-obesity effect of soybean can be improved by fermentation with P1201, and P1201can be used as a potential probiotic bacterial strain to produce natural anti-obesity food.

Keywords: fermentation, Lactobacillus plantarum P1201, obesity, soybean

Procedia PDF Downloads 333

Authors: Panadda Rojpibulstit, Suthathip Kittisenachai, Songchan Puthong, Sirikul Manochantr, Pornpen Gamnarai, Sasichai Kangsadalampai, Sittiruk Roytrakul

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Hepatocellular carcinoma (HCC) is the most primary hepatic cancer worldwide. Nowadays a targeted therapy via monoclonal antibodies (mAbs) specific to tumor-associated antigen is continually developed in HCC treatment. In this regard, after establishing and consequently exploring Hep88 mAb’s tumoricidal effect on hepatocellular carcinoma cell line (HepG2 cell line), the Hep88 mAb’s specific Ag from both membrane and cytoplasmic fractions of HepG2 cell line was identified by 2-D gel electrophoresis and western blot analysis. After in-gel digestion and subsequent analysis by liquid chromatography-mass spectrometry (LC-MS), mortalin (HSPA9) and alpha-enolase were identified. The recombinant proteins specific to Hep88 mAb were cloned and expressed in E.coli BL21 (DE3). Moreover, alteration of HepG2 and Chang liver cell line after being induced by Hep88 mAb for 1-3 days was investigated using a transmission electron microscope. The result demonstrated that Hep88 mAb can bind to the recombinant mortalin (HSPA9) andalpha-enolase. In addition, gradual appearance of mitochondria vacuolization and endoplasmic reticulum dilatation were observed. Taken together, paraptosis-like programmed cell death (PCD) of HepG2 is induced by binding of mortalin (HSPA9) and alpha-enolase to Hep88 mAb. Mortalin depletion by formation of Hep88 mAb-mortalin (HSPA9) complex might initiate transcription-independent of p53-mediated apoptosis. Additionally, Hep88 mAb-alpha-enolase complex might initiate HepG2 cells energy exhaustion by glycolysis pathway obstruction. These results imply that Hep88 mAb might be a promising tool for development of an effective treatment of HCC in the next decade.

Keywords: Hepatocellular carcinoma, Monoclonal antibody, Paraptosis-like program cell death, Transmission electron microscopy, mortalin (HSPA9), alpha-enolase

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Authors: Hassina Harkat, Samiha Taybe, Salima Loucif, Valérie Beneteau, Patrick Pale

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Indole and its derivatives have attracted great interest because of their importance in the synthetic organic and medicinal chemistry. They are widely used as anti hypertension, anti tubercular, anticancer activity, antiviral, Alzheimer's disease, antioxidant properties, and free radical induced lipid peroxidation. Many drugs and natural products contain indole moiety, such as the vinca alkaloids, fungal metabolites and marine natural products. Generally applicable synthetic methods for indole moiety involve ring closure to form the pyrrole. Indole derivatives can also be accessed by further functionalization of the indole nucleus. Therefore we report a mild and efficient protocol for the synthesis of analogues of indole catalyzed via zeolithe USY doped with CuI under solvent-free conditions.

Keywords: indole, zeolithe, USY-CuI, heterogeneous catalysis

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Authors: Sahar Javadi-Novashnagh, Mohammad Moradi-Shahrbabak, Mostafa Sadeghi, Katarzyna Ropka-Molik, Hossein Moradi-Shahrbabak, Maria Consuelo Mura

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The objective of this study was to investigate two single nucleotide polymorphisms located in exon 2 (g.939A > G) and intron 3 (g.4349A > G) of fatty acid binding protein 3 (FABP3) gene in two Iranian sheep breeds, Lori-Bakhtiari and Zel, using polymerase chain reaction -restriction fragment length polymorphism (PCR-RFLP) approach. The association of the polymorphisms with growth traits and blood parameters was also examined. Results revealed a g.939A > G SNP (single nucleotide polymorphism) in the exon 2 exhibiting three genotypes: AA, AG, and GG. Statistical analysis indicated that this polymorphism significantly influenced blood triglyceride (P < 0.05) and cholesterol (P < 0.08) levels as well as weaning weight (P < 0.05). Animals with AG genotype had the highest blood triglyceride level and weaning weight while the highest amount of blood cholesterol was observed in animals with GG genotype. On the other hand, no significant effect was observed on birth and fat-tail weight traits. The intron 3 (g.4349A > G) was monomorphic across the studied samples. Lori-Bakhtiari breed showed significantly higher blood triglyceride and cholesterol levels, as also birth and weaning weight compared to Zel breed (P < 0.01). Considering that the literature is bereft of any report on the association study between FABP3 SNPs and sheep growth traits and blood parameters, our findings suggest that the investigated polymorphism might be one of the main genetic factors affecting growth and physiological traits in sheep.

Keywords: FABP3 gene, fatness, weaning weight, blood triglyceride, cholesterol, Zel, Lori-Bakhtiari

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Authors: Rezaul K. Sk., Mohammad Ashiq, Avinash K. Srivastava

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The use of radiation shielding technology ranging from EMI to high energy gamma rays in various areas such as devices, medical science, defense, nuclear power plants, medical diagnostics etc. is increasing all over the world. However, exposure to different radiations such as X-ray, gamma ray, neutrons and EMI above the permissible limits is harmful to living beings, the environment and sensitive laboratory equipment. In order to solve this problem, there is a need to develop effective radiation shielding materials. Conventionally, lead and lead-based materials are used in making shielding materials, as lead is cheap, dense and provides very effective shielding to radiation. However, the problem associated with the use of lead is its toxic nature and carcinogenic. So, to overcome these drawbacks, there is a great need for lead-free radiation shielding materials and that should also be economically sustainable. Therefore, it is necessary to look for the synthesis of radiation-shielding glass by using other heavy metal oxides (HMO) instead of lead. The lead-free BaO-doped TeZnCaB glass systems have been synthesized by the traditional melt-quenching method. X-ray diffraction analysis confirmed the glassy nature of the synthesized samples. The densities of the developed glass samples were increased by doping the BaO concentration, ranging from 4.292 to 4.725 g/cm3. The vibrational and bending modes of the BaO-doped glass samples were analyzed by Raman spectroscopy, and FTIR (Fourier-transform infrared spectroscopy) was performed to study the functional group present in the samples. UV-visible characterization revealed the significance of optical parameters such as Urbach’s energy, refractive index and optical energy band gap. The indirect and direct energy band gaps were decreased with the BaO concentration whereas the refractive index was increased. X-ray attenuation measurements were performed to determine the radiation shielding parameters such as linear attenuation coefficient (LAC), mass attenuation coefficient (MAC), half value layer (HVL), tenth value layer (TVL), mean free path (MFP), attenuation factor (Att%) and lead equivalent thickness of the lead-free BaO-doped TeZnCaB glass system. It was observed that the radiation shielding characteristics were enhanced with the addition of BaO content in the TeZnCaB glass samples. The glass samples with higher contents of BaO have the best attenuation performance. So, it could be concluded that the addition of BaO into TeZnCaB glass samples is a significant technique to improve the radiation shielding performance of the glass samples. The best lead equivalent thickness was 2.626 mm, and these glasses could be good materials for medical diagnostics applications.

Keywords: heavy metal oxides, lead-free, melt-quenching method, x-ray attenuation

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Authors: Sidra Shaw, Sarenna Shaw, Chae Joon Lee, Irimpan Mathews, Eric Koehn

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One of the biggest public health concerns of our time is increasing antimicrobial resistance. As of 2019, the CDC has documented more than 2.8 million serious antibiotic resistant infections in the United States. Currently, antibiotic resistant infections are directly implicated in over 750,000 deaths per year globally. On our current trajectory, British economist Jim O’Neill predicts that by 2050, an additional 10 million people (about half the population of New York) will die annually due to drug resistant infections. As a result, new biochemical pathways must be targeted to generate next generation antibiotic drugs that will be effective against drug resistant bacteria. One enticing target is the biosynthesis of DNA within bacteria, as few drugs interrupt this essential life process. Thymidylate synthase enzymes are essential for life as they catalyze the synthesis of a DNA building block, 2′-deoxythymidine-5′-monophosphate (dTMP). In humans, the thymidylate synthase enzyme (TSase) has been shown to be distinct from the flavin-dependent thymidylate synthase (FDTS) produced by many pathogenic bacteria. TSase and FDTS have distinct structures and mechanisms of catalysis, which should allow selective inhibition of FDTS over human TSase. Currently, C. diff is one of the most antibiotic resistant bacteria, and no drugs that target thymine biosynthesis exist for C. diff. Here we present the initial biochemical characterization of FDTS from C. diff. Specifically, we examine enzyme kinetics and binding features of this enzyme to determine the nature of interaction with ligands/inhibitors and understand the molecular mechanism of catalysis. This research will provide more insight into the targetability of the C. diff FDTS enzyme for novel antibiotic drugs.

Keywords: flavin-dependent thymidylate synthase, FDTS, clostridioides difficile, C. diff, antibiotic resistance, DNA synthesis, enzyme kinetics, binding features

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Authors: Wanthani Paengsri, Thanyarat Chuesaard, Napapha Promsawan

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Spilanthes acmella Murr. was extracted with methanol, yielding methanol crude extract 5.86 %w/w. This study aimed to examine the chemical composition and antioxidant activity of methanolic crude extract. The chemical composition of methanolic crude extract was analyzed by gas chromatography-mass spectrometry (GC-MS). The predominant components were found to be palmitic acid (40.08%), 2-hexadecanoyl glycerol (6.96%) and octadecanoic acid (4.06%). Antioxidant activity was determined using 2,2-diphenyl-1-picryl hydrazyl (DPPH) free radical, for evaluating free radicle scavenging activity. The methanolic extract at 150 µg/mL showed an antioxidant activity with high of radical scavenging activity (75.23%).

Keywords: antioxidant activity, GC-MS analysis, Spilanthes, Phak-Kratt Hauwaen

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Authors: J. Jessa

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Background: Autism is a pervasive developmental disorder, the incidence of which has significantly increased in recent years. Children with autism have impairments in social skills, communication, and imagination. Children with autism has more common than healthy children feeding problems: food selectivity, problems with gastrointestinal tract: diarrhea, constipations, abdominal pain, reflux and others. Many parents of autistic children report that after implementation of gluten-, casein- and sugar free diet those symptoms disappear and even cognitive functions become better. Some children begin to understand speech and to communicate with parents, regain eye contact, become more calm, sleep better and has better concentration. Probably at the root of this phenomenon lies elimination from the diet peptides construction of which is similar to opiates. Enhanced permeability of gut causes absorption of not fully digested opioid-like peptides from food, like gluten and casein and probably others (proteins from soy and corn) which impact on brain of autistic children. Aim of the study: The aim of the study is to assess the safety of gluten-free diet in children with autism, aged 2,5-7. Methods: Participants of the study (n=70) – children aged 2,5-7 with autism are divided into 3 groups. The first group (research group) are patients whose parents want to implement a gluten-free diet. The second group are patients who have been recommended to eliminate from the diet artificial substances, such as preservatives, artificial colors and flavors, and others (control group 1). The third group (control group 2) are children whose parents did not agree for implementation of the diet. Caregivers of children on the diet are educated about the specifics of the diet and how to avoid malnutrition. At the start of the study we exclude celiac disease. Before the implementation of the diet we performe a blood test for patients (morphology, ferritin, total cholesterol, dry peripheral blood drops to detect some genetic metabolic diseases), plasma aminogram) and urine tests (excretion of ions: Mg, Na, Ca, the profile of organic acids in urine), which assess nutritional status as well as the psychological test assessing the degree of the child's psychological functioning (PEP-R). All of these tests will be repeated after one year from the implementation of the diet. Results: To the present moment we examined 42 children with autism. 12 of children are on gluten- free diet. Our preliminary results are promising. Parents of 9 of them report that, there is a big improvement in child behavior, concentration, less aggression incidents, better eye contact and better verbal skills. Conclusion: Our preliminary results suggest that dietary intervention may positively affect developmental outcome for some children diagnosed with ASD.

Keywords: gluten free diet, autism spectrum disorder, autism, blood test

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Authors: Reza Babajanivalashedi, Stefania Lo Feudo, Jean-Luc Dion

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Liquid sloshing is a crucial problem for the dynamic of moving containers in the packaging industries. Sloshing issues have been so far mainly modeled within the framework of fluid dynamics or by using equivalent mechanical models with different kinds of movements and shapes of containers. Nevertheless, these approaches do not allow to determinate the shape of the free surface of the liquid in case of the irregular shape of the moving containers, so that experimental measurements may be required. If there is too much slosh in the moving tank, the liquid can be splashed out on the packages. So, the free surface oscillation must be controlled/reduced to eliminate the splashing. The purpose of this research is to propose an optimization algorithm for finding an optimum command law to reduce surface elevation. In the first step, the free surface of the liquid is simulated based on the separation variable and weak formulation models. Then Genetic and Gradient algorithms are developed for finding the optimum command law. The optimum command law is compared with existing command laws, and the results show that there is a significant difference in surface oscillation between optimum and existing command laws. This algorithm is applicable for different varieties of bottles in case of using the camera for detecting the liquid elevation, and it can produce new command laws for different kinds of tanks to reduce the surface oscillation and remove the splashing phenomenon.

Keywords: sloshing phenomenon, separation variables, weak formulation, optimization algorithm, command law

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Authors: Sakshi Piplani, Ajit Kumar

Abstract:

Valproic acid (VPA) is the first synthetic therapeutic agent used to treat epileptic disorders, which account for affecting nearly 1% world population. Teratogenicity caused by VPA has prompted the search for next generation drug with better efficacy and lower side effects. Recent studies have posed HDAC8 as direct target of VPA that causes the teratogenic effect in foetus. We have employed molecular dynamics (MD) and docking simulations to understand the binding mode of VPA and their analogues onto HDAC8. A total of twenty 3D-structures of human HDAC8 isoforms were selected using BLAST-P search against PDB. Multiple sequence alignment was carried out using ClustalW and PDB-3F07 having least missing and mutated regions was selected for study. The missing residues of loop region were constructed using MODELLER and energy was minimized. A set of 216 structural analogues (>90% identity) of VPA were obtained from Pubchem and ZINC database and their energy was optimized with Chemsketch software using 3-D CHARMM-type force field. Four major neurotransmitters (GABAt, SSADH, α-KGDH, GAD) involved in anticonvulsant activity were docked with VPA and its analogues. Out of 216 analogues, 75 were selected on the basis of lower binding energy and inhibition constant as compared to VPA, thus predicted to have anti-convulsant activity. Selected hHDAC8 structure was then subjected to MD Simulation using licenced version YASARA with AMBER99SB force field. The structure was solvated in rectangular box of TIP3P. The simulation was carried out with periodic boundary conditions and electrostatic interactions and treated with Particle mesh Ewald algorithm. pH of system was set to 7.4, temperature 323K and pressure 1atm respectively. Simulation snapshots were stored every 25ps. The MD simulation was carried out for 20ns and pdb file of HDAC8 structure was saved every 2ns. The structures were analysed using castP and UCSF Chimera and most stabilized structure (20ns) was used for docking study. Molecular docking of 75 selected VPA-analogues with PDB-3F07 was performed using AUTODOCK4.2.6. Lamarckian Genetic Algorithm was used to generate conformations of docked ligand and structure. The docking study revealed that VPA and its analogues have more affinity towards ‘hydrophobic active site channel’, due to its hydrophobic properties and allows VPA and their analogues to take part in van der Waal interactions with TYR24, HIS42, VAL41, TYR20, SER138, TRP137 while TRP137 and SER138 showed hydrogen bonding interaction with VPA-analogues. 14 analogues showed better binding affinity than VPA. ADMET SAR server was used to predict the ADMET properties of selected VPA analogues for predicting their druggability. On the basis of ADMET screening, 09 molecules were selected and are being used for in-vivo evaluation using Danio rerio model.

Keywords: HDAC8, docking, molecular dynamics simulation, valproic acid

Procedia PDF Downloads 252

Authors: Dibyakanta Seth, Hari Niwas Mishra, Sankar Chandra Deka

Abstract:

Microencapsulation is an established method of protecting bacteria from the adverse conditions. An improved extrusion spraying technique was used to encapsulate mixed bacteria culture of S. thermophilus and L. bulgaricus using sodium alginate as the coating material. The effect of nozzle air pressure (200, 300, 400 and 500 kPa), sodium alginate concentration (1%, 1.5%, 2%, 2.5% and 3% w/v), different concentration of calcium chloride (0.1, 0.2, 1 M) and initial cell loads (10⁷, 10⁸, 10⁹ cfu/ml) on the viability of encapsulated bacteria were investigated. With the increase in air pressure the size of microcapsules decreased, however the effect was non-significant. There was no significant difference (p > 0.05) in the viability of encapsulated cells when the concentration of calcium chloride was increased. Increased level of sodium alginate significantly increased the survival ratio of encapsulated bacteria (P < 0.01). Encapsulation with 3% alginate was treated as optimum since a higher concentration of alginate increased the gel strength of the solution and thus was difficult to spray. Under optimal conditions 3% alginate, 10⁹ cfu/ml cell load, 20 min hardening time in 0.1 M CaCl2 and 400 kPa nozzle air pressure, the viability of bacteria cells was maximum compared to the free cells. The microcapsules made at the optimal condition when mixed with yoghurt and subjected to spray drying at 148°C, the survival ratio was 2.48×10⁻¹ for S. thermophilus and 7.26×10⁻¹ for L. bulgaricus. In contrast, the survival ratio of free cells of S. thermophilus and L. bulgaricus were 2.36×10⁻³ and 8.27×10⁻³, respectively. This study showed a decline in viable cells count of about 0.5 log over a period of 7 weeks while there was a decline of about 1 log in cultures which were incorporated as free cells in yoghurt. Microencapsulation provided better protection at higher acidity compared to free cells. This study demonstrated that microencapsulation of yoghurt culture in sodium alginate is an effective technique of protection against extreme drying conditions.

Keywords: extrusion, microencapsulation, spray drying, sweetened yoghurt

Procedia PDF Downloads 253

Authors: Dileep K. Verma, Sunil K. Lal

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Influenza still remains one of the most challenging diseases posing significant threat to public health causing seasonal epidemics and pandemics. Previous studies suggest that influenza hemagglutinin is essential for viral attachment to host sialic acid receptors and concentrate in lipid rafts for efficient viral fusion. Studies also reported selective nature of Influenza virus to utilize rafts micro-domain for efficient virus assembly and budding. However, the detailed mechanism of Influenza A Virus (IAV) binding to host cell membrane and entry inside the host remains elusive. In the present study, we investigated if host membrane lipid rafts play any significant role in early life cycle events of influenza A virus. Role of host lipid rafts was studied using raft disruption method by extraction of cholesterol and Methyl-β-Cyclodextrin was used to remove membrane cholesterol. We observed co-localization of Influenza A Virus to lipid rafts by visualization of known lipid raft marker GM1 on host cell membrane. Co-localization suggest direct involvement of these micro-domain in initiation of IAV life cycle. We found significant reduction in influenza A virus adsorption in raft disrupted target host cells indicating poor binding and attachment in absence of coherent membrane rafts. Taken together, the results of present study provide evidence for critical involvement of host lipid rafts and its constituents in adsorption process of Influenza A Virus and suggests crucial involvement in other early events of IAV life cycle. The present study opens a new domain to study influenza virus-host interaction and to combat flu at the very early steps of viral life cycle.

Keywords: lipid raft, adsorption, cholesterol, methyl-β-cyclodextrin, GM1

Procedia PDF Downloads 297

Authors: E. H. N. Gashti, J. Razzaghi, K. Kujala

Abstract:

In general, codes and regulations consider seismic loads only for completed structures of the bridges while, evaluation of incomplete structure of bridges, especially those constructed by free cantilever method, under these loads is also of great importance. Hence, this research tried to study the behavior of incomplete structure of common bridge type (box girder bridge), in construction phase under vertical seismic loads. Subsequently, the paper provided suitable guidelines and solutions to withstand this destructive phenomena. Research results proved that use of preventive methods can significantly reduce the stresses resulted from vertical seismic loads in box cross sections to an acceptable range recommended by design codes.

Keywords: box girder bridges, prestress loads, free cantilever method, seismic loads, construction phase

Procedia PDF Downloads 345

Authors: Siti Nurhidayah Naqiah Abdull Rani, Herlina Abdul Rahim, Rashidah Ghazali, Noramli Abdul Razak

Abstract:

Near infrared (NIR) spectroscopy has always been of great interest in the food and agriculture industries. The development of prediction models has facilitated the estimation process in recent years. In this study, 110 crude palm oil (CPO) samples were used to build a free fatty acid (FFA) prediction model. 60% of the collected data were used for training purposes and the remaining 40% used for testing. The visible peaks on the NIR spectrum were at 1725 nm and 1760 nm, indicating the existence of the first overtone of C-H bands. Principal component regression (PCR) was applied to the data in order to build this mathematical prediction model. The optimal number of principal components was 10. The results showed R2=0.7147 for the training set and R2=0.6404 for the testing set.

Keywords: palm oil, fatty acid, NIRS, regression

Procedia PDF Downloads 507

Authors: Apurva Patil, Sujatha Srinivasan

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Reducing actuator loads is important for applications in which human effort is required for actuation. The potential benefit of applying spring balancing to rehabilitation devices which work against gravity on a nonhorizontal plane is well recognized, but practical applications have been elusive. Although existing methods provide exact spring balance, they require additional masses or auxiliary links, or all the springs used originate from the ground, which makes the resulting device bulky and space-inefficient. This paper uses a method of static balancing of mechanisms with conservative loads such as gravity and spring loads using non-zero-free-length springs and no auxiliary links. Application of this method to a manually operated swimming pool lift mechanism which lowers and raises the physically challenged users into or out of the swimming pool is presented here. Various possible configurations using extension and compression springs as well as gas spring in the mechanism are compared. This work involves approximate spring balancing of the mechanism using minimization of potential energy variance. It uses the approach of flattening the potential energy distribution over the workspace and fuses it with numerical optimization. The results show the considerable reduction in actuator torque requirement with practical spring design and arrangement. Although the method provides only an approximate balancing, it is versatile, flexible in choosing appropriate control variables that are relevant to the design problem and easy to implement. The true potential of this technique lies in the fact that it uses a very simple optimization to find the spring constant, free length of the spring and the optimal attachment points subject to the optimization constraints. Also, it uses physically realizable non-zero-free-length springs directly, thereby reducing the complexity involved in simulating zero-free-length springs from non-zero-free-length springs. This method allows springs to be attached inside the mechanism, which makes the implementation of spring balancing practical. Because auxiliary linkages can be avoided, the resultant swimming pool lift mechanism is compact. The cost benefits and reduced complexity can be significant advantages in the development of this user-actuated swimming pool lift for developing countries.

Keywords: gas spring, rehabilitation device, spring balancing, swimming pool lift

Procedia PDF Downloads 241