Search results for: lead molecule

Authors: Victor Radich, Tania Basso, Regina Moraes

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Lead qualification is one of the main procedures in Customer Relationship Management (CRM) projects. Its main goal is to identify potential consumers who have the ideal characteristics to establish a profitable and long-term relationship with a certain organization. Social networks can be an important source of data for identifying and qualifying leads since interest in specific products or services can be identified from the users’ expressed feelings of (dis)satisfaction. In this context, this work proposes the use of machine learning techniques and sentiment analysis as an extra step in the lead qualification process in order to improve it. In addition to machine learning models, sentiment analysis or opinion mining can be used to understand the evaluation that the user makes of a particular service, product, or brand. The results obtained so far have shown that it is possible to extract data from social networks and combine the techniques for a more complete classification.

Keywords: lead qualification, sentiment analysis, opinion mining, machine learning, CRM, lead scoring

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Authors: Javed Iqbal, R. Ahmed, M. A. Baig

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We present new data on the optical emission spectra of the laser produced lead plasma using a pulsed Nd:YAG laser at 1064 nm (pulse energy 400 mJ, pulse width 5 ns, 10 Hz repetition rate) in conjunction with a set of miniature spectrometers covering the spectral range from 200 nm to 720 nm. Well resolved structure due to the 6p7s → 6p2 transition array of neutral lead and a few multiplets of singly ionized lead have been observed. The electron temperatures have been calculated in the range (9000 - 10800) ± 500 K using four methods; two line ratio, Boltzmann plot, Saha-Boltzmann plot and Morrata method whereas, the electron number densities have been determined in the range (2.0 – 8.0) ± 0.6 ×1016 cm-3 using the Stark broadened line profiles of neutral lead lines, singly ionized lead lines and hydrogen Hα-line. Full width at half maximum (FWHM) of a number of neutral and singly ionized lead lines have been extracted by the Lorentzian fit to the experimentally observed line profiles. Furthermore, branching fractions have been deduced for eleven lines of the 6p7s → 6p2 transition array in lead whereas the absolute values of the transition probabilities have been calculated by combining the experimental branching fractions with the life times of the excited levels The new results are compared with the existing data showing a good agreement.

Keywords: LIBS, plasma parameters, transition probabilities, branching fractions, stark width

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Authors: H. Oudira, A. Saifi

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The therapeutic utility of certain Auger emitters such as iodine-125 depends on their position within the cell nucleus . Or diagnostically, and to maintain as low as possible cell damage, it is preferable to have radionuclide localized outside the cell or at least the core. One solution to this problem is to consider markers capable of conveying anticancer drugs to the tumor site regardless of their location within the human body. The objective of this study is to simulate the impact of a complex such as bleomycin on single and double strand breaks in the DNA molecule. Indeed, this simulation consists of the following transactions: - Construction of BLM -Fe- DNA complex. - Simulation of the electron’s transport from the metastable state excitation of Fe 57 by the Monte Carlo method. - Treatment of chemical reactions in the considered environment by the diffusion equation. For physical, physico-chemical and finally chemical steps, the geometry of the complex is considered as a sphere of 50 nm centered on the binding site , and the mathematical method used is called step by step based on Monte Carlo codes.

Keywords: concentration, yield, radical species, bleomycin, excitation, DNA

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Authors: Nigar Kantarci Carsibasi

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Coarse-grained elastic network models, namely Gaussian network model (GNM) and Anisotropic network model (ANM), are utilized in order to investigate the fluctuation dynamics of Murine Double Minute 2 (MDM2), which is the native inhibitor of p53. Conformational dynamics of MDM2 are elucidated in unbound, p53 bound, and non-peptide small molecule inhibitor bound forms. With this, it is aimed to gain insights about the alterations brought to global dynamics of MDM2 by native peptide inhibitor p53, and two small molecule inhibitors (HDM201 and NVP-CGM097) that are undergoing clinical stages in cancer studies. MDM2 undergoes significant conformational changes upon inhibitor binding, carrying pieces of evidence of induced-fit mechanism. Small molecule inhibitors examined in this work exhibit similar fluctuation dynamics and characteristic mode shapes with p53 when complexed with MDM2, which would shed light on the design of novel small molecule inhibitors for cancer therapy. The results showed that residues Phe 19, Trp 23, Leu 26 reside in the minima of slowest modes of p53, pointing to the accepted three-finger binding model. Pro 27 displays the most significant hinge present in p53 and comes out to be another functionally important residue. Three distinct regions are identified in MDM2, for which significant conformational changes are observed upon binding. Regions I (residues 50-77) and III (residues 90-105) correspond to the binding interface of MDM2, including (α2, L2, and α4), which are stabilized during complex formation. Region II (residues 77-90) exhibits a large amplitude motion, being highly flexible, both in the absence and presence of p53 or other inhibitors. MDM2 exhibits a scattered profile in the fastest modes of motion, while binding of p53 and inhibitors puts restraints on MDM2 domains, clearly distinguishing the kinetically hot regions. Mode shape analysis revealed that the α4 domain controls the size of the cleft by keeping the cleft narrow in unbound MDM2; and open in the bound states for proper penetration and binding of p53 and inhibitors, which points to the induced-fit mechanism of p53 binding. P53 interacts with α2 and α4 in a synchronized manner. Collective modes are shifted upon inhibitor binding, i.e., second mode characteristic motion in MDM2-p53 complex is observed in the first mode of apo MDM2; however, apo and bound MDM2 exhibits similar features in the softest modes pointing to pre-existing modes facilitating the ligand binding. Although much higher amplitude motions are attained in the presence of non-peptide small molecule inhibitor molecules as compared to p53, they demonstrate close similarity. Hence, NVP-CGM097 and HDM201 succeed in mimicking the p53 behavior well. Elucidating how drug candidates alter the MDM2 global and conformational dynamics would shed light on the rational design of novel anticancer drugs.

Keywords: cancer, drug design, elastic network model, MDM2

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Authors: Young-Hun Ko, Seung-Jun Kim, Khaqan Baluch, Hyung- Sik Yang

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In this study, the polymer gel was used as coupling material in a blasting hole and its comparison was made with other coupling materials like sand, water, and air. Trazul lead block test and AUTODYN numerical analysis were conducted to analyze the effects of the coupling materials on the intensity of the explosion, as well as the verification tests were conducted by using concrete block test. The emulsion explosives were used in decoupling conditions, sand, water, and polymer gel were used as the coupling materials. The lead block test and the numerical analysis showed that the expansion of the blast hole in the lead block was similar to that of the water and gelatin and followed by sand and air conditions. The validation of concrete block test result showed the similar result as Trazul lead block test and the explosion strength was measured at 0.8 for polymer gel, 0.7 for sand, and 0.6 for no coupling material, in comparison to the full charge (1.0) case.

Keywords: Trazul lead block test, AUTODYN numerical analysis, coupling material, polymer gel, soil covering concrete block explosion test

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Authors: Valeria Butera, Norihisa Fukaya, Jun-Chu Choi, Kazuhiko Sato, Yoong-Kee Choe

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Several silicon dioxide sources can react with dimethyl carbonate (DMC) in presence of alkali bases catalysts to ultimately produce tetramethoxysilane (TMOS). Experimental findings suggested that the reaction proceeds through several steps in which the first molecule of DMC is converted to dimethylsilyloxide (DMOS) and CO₂. Following the same mechanistic steps, a second molecule of DMC reacts with the DMOS to afford the final product TMOS. Using a cluster model approach, a quantum-mechanical investigation of the first part of the reaction leading to DMOS formation is reported with a twofold purpose: (1) verify the viability of the reaction mechanism proposed on the basis of experimental evidences .(2) compare the behaviors of three different alkali hydroxides MOH, where M=Li, K and Cs, to determine whether diverse ionic radius and charge density can be considered responsible for the observed differences in reactivity. Our findings confirm the observed experimental trend and furnish important information about the effective role of the alkali hydroxides giving an explanation of the different catalytic activity of the three metal cations.

Keywords: Alcoxysilanes production, cluster model approach, DFT, DMC conversion

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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

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Authors: Sujin Hong, Seokyoon Moon, Heejoong Kim, Yunseok Lee, Youngjune Park

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Gas hydrate is an inclusion compound in which a low-molecular-weight gas or organic molecule is trapped inside a three-dimensional lattice structure created by water-molecule via intermolecular hydrogen bonding. It is generally formed at low temperature and high pressure, and exists as crystal structures of cubic systems − structure I, structure II, and hexagonal system − structure H. Many efforts have been made to apply them to various energy and environmental fields such as gas transportation and storage, CO₂ capture and separation, and desalination of seawater. Particularly, studies on the behavior of gas hydrates by new organic materials for CO₂ storage and various applications are underway. In this study, thermodynamic and spectroscopic analyses of the gas hydrate system were performed focusing on cyclopentanol, an organic molecule that forms gas hydrate at relatively low pressure. The thermodynamic equilibria of CH₄ and CO₂ hydrate systems including cyclopentanol were measured and spectroscopic analyses of XRD and Raman were performed. The differences in thermodynamic systems and formation kinetics of CO₂ added cyclopentane, cyclopentanol and cyclopentanone hydrate systems were compared. From the thermodynamic point of view, cyclopentanol was found to be a hydrate promotor. Spectroscopic analyses showed that cyclopentanol formed a hydrate crystal structure of cubic structure II in the presence of CH₄ and CO₂. It was found that the differences in the functional groups among the organic guest molecules significantly affected the rate of hydrate formation and the total amounts of CO₂ stored in the hydrate systems. The total amount of CO₂ stored in the cyclopentanone hydrate was found to be twice that of the amount of CO₂ stored in the cyclopentane and the cyclopentanol hydrates. The findings are expected to open up new opportunity to develop the gas hydrate based wastewater desalination technology.

Keywords: gas hydrate, CO₂, separation, desalination, formation kinetics, thermodynamic equilibria

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Authors: Y. Laidani, G. Henini, S. Hanini, A. Labbaci, F. Souahi

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In this study, pomegranate skin, a material suitable for the conditions in Algeria, was chosen as adsorbent material for removal of lead in an aqueous solution. Biosorption studies were carried out under various parameters such as mass adsorbent particle, pH, contact time, the initial concentration of metal, and temperature. The experimental results show that the percentage of biosorption increases with an increase in the biosorbent mass (0.25 g, 0.035 mg/g; 1.25 g, 0.096 mg/g). The maximum biosorption occurred at pH value of 8 for the lead. The equilibrium uptake was increased with an increase in the initial concentration of metal in solution (Co = 4 mg/L, q_t = 1.2 mg/g). Biosorption kinetic data were properly fitted with the pseudo-second-order kinetic model. The best fit was obtained by the Langmuir model with high correlation coefficients (R² > 0.995) and a maximum monolayer adsorption capacity of 0.85 mg/g for lead. The adsorption of the lead was exothermic in nature (ΔH° = -17.833 kJ/mol for Pb (II). The reaction was accompanied by a decrease in entropy (ΔS° = -0.056 kJ/K. mol). The Gibbs energy (ΔG°) increased from -1.458 to -0.305 kJ/mol, respectively for Pb (II) when the temperature was increased from 293 to 313 K.

Keywords: biosorption, Pb (+II), pomegranate skin, wastewater

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Authors: Chiranjit Das, Sanjay Jharkharia

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This study is focused on transport mode selection under lead time variability and emissions constraint. In order to reduce the carbon emissions generation due to transportation, organization has often faced a dilemmatic choice of transport mode selection since logistic cost and emissions reduction are complementary with each other. Another important aspect of transportation decision is lead-time variability which is least considered in transport mode selection problem. Thus, in this study, we provide a comprehensive mathematical based analytical model to decide transport mode selection under emissions constraint. We also extend our work through analysing the effect of lead time variability in the transport mode selection by a sensitivity analysis. In order to account lead time variability into the model, two identically normally distributed random variables are incorporated in this study including unit lead time variability and lead time demand variability. Therefore, in this study, we are addressing following questions: How the decisions of transport mode selection will be affected by lead time variability? How lead time variability will impact on total supply chain cost under carbon emissions? To accomplish these objectives, a total transportation cost function is developed including unit purchasing cost, unit transportation cost, emissions cost, holding cost during lead time, and penalty cost for stock out due to lead time variability. A set of modes is available to transport each node, in this paper, we consider only four transport modes such as air, road, rail, and water. Transportation cost, distance, emissions level for each transport mode is considered as deterministic and static in this paper. Each mode is having different emissions level depending on the distance and product characteristics. Emissions cost is indirectly affected by the lead time variability if there is any switching of transport mode from lower emissions prone transport mode to higher emissions prone transport mode in order to reduce penalty cost. We provide a numerical analysis in order to study the effectiveness of the mathematical model. We found that chances of stock out during lead time will be higher due to the higher variability of lead time and lad time demand. Numerical results show that penalty cost of air transport mode is negative that means chances of stock out zero, but, having higher holding and emissions cost. Therefore, air transport mode is only selected when there is any emergency order to reduce penalty cost, otherwise, rail and road transport is the most preferred mode of transportation. Thus, this paper is contributing to the literature by a novel approach to decide transport mode under emissions cost and lead time variability. This model can be extended by studying the effect of lead time variability under some other strategic transportation issues such as modal split option, full truck load strategy, and demand consolidation strategy etc.

Keywords: carbon emissions, inventory theoretic model, lead time variability, transport mode selection

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Authors: Manoj Kumar

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Ionization cross sections of molecules due to electron impact play an important role in chemical processes in various branches of applied physics, such as radiation chemistry, gas discharges, plasmas etching in semiconductors, planetary upper atmospheric physics, mass spectrometry, etc. In the present work, we have calculated the total ionization cross sections for Adenine (C₅H₅N₅), a biologically important molecule, by electron impact in the incident electron energy range from ionization threshold to 2 keV employing a well-known Jain-Khare semiempirical formulation based on Bethe and Möllor cross sections. In the non-availability of the experimental results, the present results are in good agreement qualitatively as well as quantitatively with available theoretical results. The present results drive our confidence for further investigation of complex bio-molecule with better accuracy. Notwithstanding, the present method can deduce reliable cross-sectional data for complex targets with adequate accuracy and may facilitate the acclimatization of calculated cross-sections into atomic molecular cross-section data sets for modeling codes and other applications.

Keywords: electron impact ionization cross-sections, oscillator strength, jain-khare semiempirical approach

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Authors: Hasibe Caballero-Gomez, Richard Pepino

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Childhood lead poisoning is an issue that continues to plague major U.S. cities. Lead poisoning has been linked to decreases in academic achievement and IQ at levels as low as 5 ug/dL. Despite efforts from the Philadelphia Health Department to curtail systemic childhood lead poisoning, children continue to be identified with elevated blood lead levels (EBLLs) above the CDC reference level for diagnosis. This problem disproportionately affects low-income Black communities. At the moment, remediation is costly, and with the current policies in place, comprehensive remediation seems unrealistic. This research investigates community engagement policy and the ways pre-exisiting resources in target communities can be adjusted to decrease childhood lead poisoning. The study was done with two methods: content analysis and case studies. The content analysis includes 12 interviews from stakeholders and five published policy recommendations. The case studies focus on Baltimore, Chicago, Rochester, and St. Louis, four cities with significant childhood lead poisoning. Target communities were identified by mapping five factors that indicate a higher risk for lead poisoning. Seven priority zipcodes were identified for the model developed in this study. For these urban centers, 28 policy solutions and suggestions were identified, with three being identified at least four times in the content analysis and case studies. These three solutions create an interdependent model that offers increased community awareness and engagement with the issue that could potentially improve health and social outcomes for at-risk children.

Keywords: at-risk populations, community engagement, environmental justice, policy translation

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Authors: Mahmoud A Rabah, Sabah M. Abelbasir

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Lead-calcium alloy containing up to 0.10% calcium was recovered from spent rechargeable sealed acid lead batteries. Two techniques were investigated to explore the effect of flux salts on the extent and quality of the recovered alloy, pyro-metallurgical and electrochemical methods. About 10 kg of the spent batteries were collected for testing. The sample was washed with hot water and dried. The plastic cases of the batteries were mechanically cut, and the contents were dismantled manually, the plastic containers were shredded for recycling. The electrode plates were freed from the loose powder and placed in SiC crucible and covered with alkali chloride salts. The loaded crucible was heated in an electronically controlled chamber furnace type Nabertherm C3 at temperatures up to 800 °C. The obtained metals were analyzed. The effect of temperature, rate of heating, atmospheric conditions, composition of the flux salts on the extent and quality of the recovered products were studied. Results revealed that the spent rechargeable batteries contain 6 blocks of 6 plates of Pb-Ca alloy each. Direct heating of these plates in a silicon carbide crucible under ambient conditions produces lead metal poor in calcium content ( < 0.07%) due to partial oxidation of the alloying calcium element. Rate of temperature increase has a considerable effect on the yield of the lead alloy extraction. Flux salts composition benefits the recovery process. Sodium salts are more powerful as compared to potassium salts. Lead calcium alloy meeting the standard specification was successfully recovered from the spent rechargeable acid lead batteries with a very competitive cost to the same alloy prepared from primary resources.

Keywords: rechargeable lead batteries, lead-calcium alloy, waste recovery, flux salts, thermal recovery

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Authors: S. H. Allehyani, H. S. Ibrahim, F. M. Ali, E. Sayd, T. Abou Aiad

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The present study aimed to analyse the radiation risk associated with the exposure of haemoglobin (Hb) of rat red blood cells (rbcs) exposed to a 50-Hz 6-kV/m electric field, a fast neutron dose of 1 mSv, and mixed radiation from fast neutrons and an electric field distributed over a period of three weeks at a rate of 5 days/week and 8 hours/day. The dielectric measurements and the absorption spectra for the haemoglobin molecule in the frequency range of 1 kHz to 5 MHz were measured for all of the samples. The dielectric relaxation results demonstrated an increase in the dielectric increment (∆ε) for the rbcs from all of the irradiated animals, which indicates an increase in the electric dipole. Moreover, the results revealed a decrease in the relaxation time (τ) and the molecular radius (r) of the irradiated molecules, which indicates that the increase in ∆ε is mainly due to a pronounced increase in the centre of mass of the charge on the electric dipole of the Hb molecule. The results from the absorption spectra indicate that the ratio of met-haemoglobin to oxy-haemoglobin is altered by irradiation. Moreover, the results from the delayed effect studies show that the structure and function of the newly generated Hb molecules are altered and dissimilar to that of healthy Hb.

Keywords: rat red blood cell haemoglobin, dielectric properties, absorption spectra, biochemical analysis

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Authors: Kabrambam D. Singh, Dinabandhu Sahoo, Yallappa Rajashekar

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Evolution has caused many insects to develop resistance to several synthetic insecticides. This problem along with the persisting concern regarding the health and environmental safety issues of the existing synthetic insecticides has urged the scientific fraternity to look for a new plant-based natural insecticide with inherent eco-friendly nature. Colocasia esculenta var. esculenta (L.) Schott (Araceae family) is widely grown throughout the South- East Asian Countries for its edible corms and leaves. Various physico-chemical and spectroscopic techniques (IR, 1H NMR, 13C NMR and Mass) were used for the isolation and characterization of isolated bioactive molecule named 2, 3-dimethylmaleic anhydride (3, 4-dimethyl-2, 5-furandione). This compound was found to be highly toxic, even at low concentration, against several storage grain pests when used as biofumigant. Experimental studies on the mode of action of 2, 3-dimethylmaleic anhydride revealed that the biofumigant act as inhibitor of acetylcholinesterase enzyme in cockroach and stored grain insects. The knockdown activity of bioactive compound is concurrent with in vivo inhibition of AChE; at KD99 dosage of bioactive molecule showed more than 90% inhibition of AChE activity in test insects. The molecule proved to affect the antioxidant enzyme system; superoxide dismutase (SOD), and catalase (CAT) and also found to decrease reduced glutathione (GSH) level in the treated insects. The above results indicate involvement of inhibition of AChE activity and oxidative imbalance as the potential mode of action of 2, 3-dimethylmaleic anhydride. In addition, the study reveals computational docking programs elaborate the possible interaction of 2, 3-dimethylmaleic anhydride with enzyme acetylcholinesterase (AChE) of Periplaneta americana. Finally, the results represent that toxicity of 2, 3-dimethylmaleic anhydride might be associated with inhibition of AChE activity and oxidative imbalance.

Keywords: 2, 3-dimethylmaleic anhydride, Colocasia esculenta var. esculenta (L.) Schott, Biofumigant, acetylcholinesterase, antioxidant enzyme, molecular docking

Procedia PDF Downloads 138

Authors: Sadia Ata, Anila Tabassum, Samina ghafoor, Ijaz ul Mohsin, Azam Muktar

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Heavy metal ions such as Pb2+, Cd2+, Zn2+, Ni2+ and Hg2+, in wastewater are considered as the serious environmental problem. Among these heavy metals, Lead or Pb (II) is the most toxic heavy metal. Exposure to lead causes damage of nervous system, mental retardation, renal kidney disease, anemia and cancer in human beings. Adsorption is the most widely used method to remove metal ions based on the physical interaction between metal ions and sorbents. With the development of nanotechnology, nano-sized materials are proved to be effective sorbents for the removal of heavy metal ions from wastewater due to their unique structural properties. The present work mainly focuses on the synthesis of NiO and ZnO nanoparticles for the removal of Lead ions, their preparation, characterization by XRD, FTIR, SEM, and TEM, adsorption characteristics and mechanism, along with adsorption isotherm model and adsorption kinetics to understand the adsorption procedure.

Keywords: heavy metal, adsorption isotherms, nanoparticles, wastewater

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Authors: Xingxin Wu, Fenli Shao, Tao Tan, Yang Tan, Yang Sun, Qiang Xu

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Psoriasis is a chronic inflammatory skin disease that affects about 2% of the world's population. IL-23 signaling plays a key role in the pathogenesis of psoriasis. Control of IL-23 release by small molecule compounds during developing psoriasis has not been well established. Here, we show that compound 1, a small molecule nature product, protected mice from imiquimod-induced psoriasis with improved skin lesions, reduced skin thickness, and reduced IL-23 mRNA expression in the skin tissue. FACS results showed compound 1 reduced the number of dendritic cells in the skin. Interestingly, compound 1 was not able to ameliorate IL-23-induced psoriasis-like skin inflammation in mice. Further, compound 1 inhibited MyD88-dependent IL-23 mRNA expression induced by LPS, CpG and imiquimod in BMDC cells, but not MyD88-independent CD80 and CD86 expression induced by LPS. The methods included real-time PCR, western blot, H & E staining, FACS and ELISA et al. In conclusion, compound 1 regulates MyD88-dependent signaling to control IL-23 release in dendritic cells, which improves imiquimod-induced psoriasis.

Keywords: dendritic cells, IL-23, toll-like receptor signaling, psoriasis

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Authors: Mamdouh Y. Saleh, Gaber El Enany, Medhat H. Elzahar, Mohamed Z. Elshikhipy, Rana Hamouda

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The heavy metals pollution in water, sediments and fish of Lake Manzala affected from the disposal of wastewater, industrial and agricultural drainage water into the lake on the environmental situation. A pilot plant with an industrial discharge flow of 135L/h was designed according to the activated sludge plant to simulate between the biological and chemical treatment with the addition of alum to the aeration tank with dosages of 100, 150, 200, and 250 mg/L. The industrial discharge had concentrations of Lead and BOD5 with an average range 1.22, 145mg/L, respectively. That means the average Pb was high up to 25 times than the allowed permissible concentration. The optimization of the chemical-biological process using 200mg/L alum dosage compared has improvement of Lead and BOD5 removal efficiency to 61.76% and 56%, respectively.

Keywords: industrial wastewater, activated sludge, BOD5, lead, alum salt

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Authors: Mishell Vaca, Gema Gonzales, Francisco Quiroz

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Heavy metals present in wastewater constitute a danger for living beings in general. In Ecuador, one of the sources of contamination is artisanal mining whose liquid effluents, in many of the cases without prior treatment, are discharged to the surrounding rivers. Lead is a pollutant that accumulated in the body causes severe health effects. Nowadays, there are several treatment methods to reduce this pollutant. The aim of this study is to reduce the concentration of lead II through the use of a porous material formed by a matrix of chitosan, in which hydroxyapatite and moringa particles smaller than 53 um are suspended. These materials are not toxic to the environment, and each one adsorbs metals independently, so the synergic effect between them will be evaluated. The synthesized material has a cylindrical design that allows increasing the surface area, which is expected to have greater capacity of adsorption. It has been determined that the best conditions for its preparation are to dissolve the chitosan in 1% v/v acetic acid with a pH = 5, then the hydroxyapatite and moringa are added to the mixture with magnetic stirring. This suspension is frozen, lyophilized and finally dried. In order to evaluate the performance of the synthesized material, synthetic solutions of lead are prepared at different concentrations, and the percentage of removal is evaluated. It is expected to have an effluent whose lead content is less than 0.2 mg/L which is the limit maximum allowable according to established environmental standards.

Keywords: adsorption, chitosan, hydroxyapatite, lead, moringa, water treatment

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Authors: Ernesto Linan, Linda Cruz, Lucero Becerra

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In this paper, a new hybridized algorithm based on Chemical Reaction Optimization and Simulated Annealing is proposed to solve the alignment sequence Problem. The Chemical Reaction Optimization is a population-based meta-heuristic algorithm based on the principles of a chemical reaction. Simulated Annealing is applied to solve a large number of combinatorial optimization problems of general-purpose. In this paper, we propose hybridization between Chemical Reaction Optimization algorithm and Simulated Annealing in order to solve the Sequence Alignment Problem. An initial population of molecules is defined at beginning of the proposed algorithm, where each molecule represents a sequence alignment problem. In order to simulate inter-molecule collisions, the process of Chemical Reaction is placed inside the Metropolis Cycle at certain values of temperature. Inside this cycle, change of molecules is done due to collisions; some molecules are accepted by applying Boltzmann probability. The results with the hybrid scheme are better than the results obtained separately.

Keywords: chemical reaction optimization, sequence alignment problem, simulated annealing algorithm, metaheuristics

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Authors: Charles Klein O. Gorit, Mark Tristan J. Quimque Jr., M. Cecilia V. Almeda, Concepcion M. Salvana

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Chitosan is a promising biopolymer commonly found in crustacean shells that has plausible effects in water purification and wastewater treatment. It is a primary derivative of chitin and considered second of the most abundant biopolymer prior to cellulose. Morphological analysis had been done using Scanning Electron Microscopy with Energy Dispersive Microscopy (SEM/EDS), and due to its porous nature, it showcases a certain degree of porosity, hence, larger adsorption site of heavy metal. The Energy Dispersive Spectroscopy of the chitosan and ‘lead-bound’ chitosan, shows a relative increase of percent abundance of lead cation from 1.44% to 2.08% hence, adsorption occurs. Chitosan, as a nitrogenous polysaccharide, subjected to Fourier transform infrared spectroscopy (FTIR) analysis shows amide bands ranging from 1635.36 cm⁻¹ for amide 1 band and 1558.40 cm-1 for amide 2 band with NH stretching. For ‘lead-bound’ chitosan, the FT-IR analysis shows a change in peaks upon adsorption of Pb(II) cation. The spectrum shows broadening of OH and NH stretching band. Such observation can be attributed to the probability that the attachment of Pb(II) ions is in these functional groups. A column filter was devised with lead-bound chitosan to determine the zero point charge (pHzpc) of the biopolymer. The results show that at pH 8.34, below than the zpc level of literatures cited for lead which ranges from pH 4 to 7, favors the adsorption site of chitosan and its capability to adsorb traces amount of aqueous lead.

Keywords: chitosan, biopolymer, FT-IR, SEM, zero-point charge, heavy metal, lead ions

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Authors: Sirirat Jangkorn, Pornsawai Praipipat

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Sugarcane bagasse ash of sugar factories is solid wastes that the richest source of silica. The alkali fusion method, quartz particles in material can be dissolved and they can be used as the silicon source for synthesizing silica-based materials such as zeolites. Zeolites have many advantages such as catalyst to improve the chemical reactions and they can also remove heavy metals in the water including lead. Therefore, this study attempts to synthesize zeolites from the sugarcane bagasse ash, investigate their structure characterizations and chemical components to confirm the happening of zeolites, and examine their lead removal efficiency through the batch test studies. In this study, the sugarcane bagasse ash was chosen as the silicon source to synthesize zeolites, X-ray diffraction (XRD) and X-ray fluorescence spectrometry (XRF) were used to verify the zeolite pattern structures and element compositions, respectively. The batch test studies in dose (0.05, 0.1, 0.15 g.), contact time (1, 2, 3), and pH (3, 5, 7) were used to investigate the lead removal efficiency by the synthesized zeolite. XRD analysis result showed the crystalline phase of zeolite pattern, and XRF result showed the main element compositions of the synthesized zeolite that were SiO₂ (50%) and Al₂O₃ (30%). The batch test results showed the best optimum conditions of the synthesized zeolite for lead removal were 0.1 g, 2 hrs., and 5 of dose, contact time, and pH, respectively. As a result, this study can conclude that the zeolites can synthesize from the sugarcane bagasse ash and they can remove lead in the water.

Keywords: sugarcane bagasse ash, solid wastes, zeolite, lead

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Authors: Nuridayanti Che Khalib, Kaliyaperumal Thanigaimani, Suhana Arshad, Ibrahim Abdul Razak

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The 1:1 co-crystal of 2-amino-4-chloro-6-methylpyrimidine (2A4C6MP) with 4-methylbenzoic acid (4MBA) (I) has been prepared by slow evaporation method in methanol, which was crystallized in monoclinic C2/c space group, Z = 8, a = 28.431 (2) Å, b = 7.3098 (5) Å, c = 14.2622 (10) Å, and β = 109.618 (3)°. The presence of unionized –COOH functional group in co-crystal I was identified both by spectral methods (1H and 13C NMR, FTIR) and X-ray diffraction structural analysis. The 2A4C6MP molecule interact with the carboxylic group of the respective 4MBA molecule through N—H⋯O and O—H⋯N hydrogen bonds, forming a cyclic hydrogen –bonded motif R22(8). The crystal structure was stabilized by Npyrimidine-H⋯O=C and C=O-H⋯Npyrimidine types hydrogen bonding interactions. Theoretical investigations have been computed by HF and density function (B3LYP) method with 6-311+G(d,p) basis set. The vibrational frequencies together with 1H and 13C NMR chemical shifts have been calculated on the fully optimized geometry of co-crystal I. Theoretical calculations are in good agreement with the experimental results. Solvent-free formation of this co-crystal I is confirmed by powder X-ray diffraction analysis.

Keywords: supramolecular co-crystal, 2-amino-4-chloro-6-methylpyrimidine, Harthree-Fock and DFT studies, spectroscopic analysis

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Authors: Tsu-Yin Wu, Jenni Hoffman, Lydia McMurrows, Sarah Lally

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Recent events of the Flint Water Crisis and elevated lead levels in Detroit public school water have highlighted a specific public health disparity and shown the need for better education of healthcare providers on lead education. Identifying children and pregnant women with a high risk for lead poisoning and ensuring lead testing is completed is critical. The purpose of this study is to explore the impact of an educational intervention on knowledge and confidence levels among nursing students enrolled in the prelicensure Bachelor of Science in Nursing (BSN) and Registered Nurse to BSN program (R2B). The study used both quantitative and qualitative research methods to assess the impact of multi-modal pedagogy on knowledge and confidence of lead screening and prevention among prelicensure and R2B nursing students. The students received lead poisoning and prevention content in addition to completing an e-learning module developed by the Pediatric Environmental Health Specialty Units. A total of 115 students completed the pre-and post-test instrument that consisted of demographic, lead knowledge, and confidence items. Despite the increase of total knowledge, three dimensions of lead poisoning, and confidence from pre- to post-test scores for both groups, there was no statistical significance on the increase between prelicensure and R2B students. Thematic analysis of qualitative data showed five themes from participants' learning experiences: lead exposure, signs and symptoms of lead poisoning, screening and diagnosis, prevention, and policy and statewide issues. The study is limited by a small sample and participants recalling some correct answers from the pretest, thus, scoring higher on the post-test. The results contribute to the minimally existent literature examining a critical public health concern regarding lead health exposure and prevention education of nursing students. Incorporating such content area into the nursing curriculum is essential in ensuring that such public health disparities are mitigated.

Keywords: lead poisoning, emerging public health issue, community health, nursing edducation

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Authors: Rajesh Kumar Gautam, Debabrata Seth

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Thioflavin-T (ThT) play a key role of an important biologically active fluorescent sensor for amyloid fibrils. ThT molecule has been developed a method to detect the analysis of different type of diseases such as neurodegenerative disorders, Alzheimer’s, Parkinson’s, and type II diabetes. ThT was used as a fluorescent marker to detect the formation of amyloid fibril. In the presence of amyloid fibril, ThT becomes highly fluorescent. ThT undergoes twisting motion around C-C bonds of the two adjacent benzothiazole and dimethylaniline aromatic rings, which is predominantly affected by the micro-viscosity of the local environment. The present study articulates photophysics and torsional dynamics of biologically active molecule ThT in the presence of deep-eutectic solvents (DESs). DESs are environment-friendly, low cost and biodegradable alternatives to the ionic liquids. DES resembles ionic liquids, but the constituents of a DES include a hydrogen bond donor and acceptor species, in addition to ions. Due to the presence of the H-bonding network within a DES, it exhibits structural heterogeneity. Herein, we have prepared two different DESs by mixing urea with choline chloride and N, N-diethyl ethanol ammonium chloride at ~ 340 K. It was reported that deep eutectic mixture of choline chloride with urea gave a liquid with a freezing point of 12°C. We have experimented by taking two different concentrations of ThT. It was observed that at higher concentration of ThT (50 µM) it forms aggregates in DES. The photophysics of ThT as a function of temperature have been explored by using steady-state, and picoseconds time-resolved fluorescence emission spectroscopic techniques. From the spectroscopic analysis, we have observed that with rising temperature the fluorescence quantum yields and lifetime values of ThT molecule gradually decreases; this is the cumulative effect of thermal quenching and increase in the rate of the torsional rate constant. The fluorescence quantum yield and fluorescence lifetime decay values were always higher for DES-II (urea & N, N-diethyl ethanol ammonium chloride) than those for DES-I (urea & choline chloride). This was mainly due to the presence of structural heterogeneity of the medium. This was further confirmed by comparison with the activation energy of viscous flow with the activation energy of non-radiative decay. ThT molecule in less viscous media undergoes a very fast twisting process and leads to deactivation from the photoexcited state. In this system, the torsional motion increases with increasing temperature. We have concluded that beside bulk viscosity of the media, structural heterogeneity of the medium play crucial role to guide the photophysics of ThT in DESs. The analysis of the experimental data was carried out in the temperature range 288 ≤ T = 333K. The present articulate is to obtain an insight into the DESs as media for studying various photophysical processes of amyloid fibrils sensing molecule of ThT.

Keywords: deep eutectic solvent, photophysics, Thioflavin T, the torsional rate constant

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Authors: Aloke Bapli, Debabrata Seth

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Graphene oxide (GO) is the two-dimensional (2D) nanoscale allotrope of carbon having several physiochemical properties such as high mechanical strength, high surface area, strong thermal and electrical conductivity makes it an important candidate in various modern applications such as drug delivery, supercapacitors, sensors etc. GO has been used in the photothermal treatment of cancers and Alzheimer’s disease etc. The main idea to choose GO in our work is that it is a surface active molecule, it has a large number of hydrophilic functional groups such as carboxylic acid, hydroxyl, epoxide on its surface and in basal plane. So it can easily interact with organic fluorophores through hydrogen bonding or any other kind of interaction and easily modulate the photophysics of the probe molecules. We have used different spectroscopic techniques for our work. The Ground-state absorption spectra and steady-state fluorescence emission spectra were measured by using UV-Vis spectrophotometer from Shimadzu (model-UV-2550) and spectrofluorometer from Horiba Jobin Yvon (model-Fluoromax 4P) respectively. All the fluorescence lifetime and anisotropy decays were collected by using time-correlated single photon counting (TCSPC) setup from Edinburgh instrument (model: LifeSpec-II, U.K.). Herein, we described the photophysics of a hydrophilic molecule 7-(n,n׀-diethylamino) coumarin-3-carboxylic acid (7-DCCA) in the reverse micelles containing GO. It was observed that photophysics of dye is modulated in the presence of GO compared to photophysics of dye in the absence of GO inside the reverse micelles. Here we have reported the solvent relaxation and rotational relaxation time in GO containing reverse micelle and compare our work with normal reverse micelle system by using 7-DCCA molecule. Normal reverse micelle means reverse micelle in the absence of GO. The absorption maxima of 7-DCCA were blue shifted and emission maxima were red shifted in GO containing reverse micelle compared to normal reverse micelle. The rotational relaxation time in GO containing reverse micelle is always faster compare to normal reverse micelle. Solvent relaxation time, at lower w₀ values, is always slower in GO containing reverse micelle compare to normal reverse micelle and at higher w₀ solvent relaxation time of GO containing reverse micelle becomes almost equal to normal reverse micelle. Here emission maximum of 7-DCCA exhibit bathochromic shift in GO containing reverse micelles compared to that in normal reverse micelles because in presence of GO the polarity of the system increases, as polarity increases the emission maxima was red shifted an average decay time of GO containing reverse micelle is less than that of the normal reverse micelle. In GO containing reverse micelle quantum yield, decay time, rotational relaxation time, solvent relaxation time at λₑₓ=375 nm is always higher than λₑₓ=405 nm, shows the excitation wavelength dependent photophysics of 7-DCCA in GO containing reverse micelles.

Keywords: photophysics, reverse micelle, rotational relaxation, solvent relaxation

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Authors: El H. Bouziani, H. A. Reguieg Yssaad

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The phytotoxicity of heavy metals can be expressed on roots and visible part of plants and is characterized by molecular and metabolic answers at various levels of organization of the whole plant. The present study was undertaken on two varieties of broad bean Vicia faba (Sidi Aïch and Super Aguadulce). The device was mounted on a substrate prepared by mixing sand, soil and compost, the substrate was artificially contaminated with three doses of lead nitrate [Pb(NO3)2] 0, 500 and 1000 ppm. Our objective is to follow the behavior of plant opposite the stress by evaluating the physiological parameters. The results reveal a reduction in the parameters of the productivity (chlorophyll and proteins production) with an increase in the osmoregulators (soluble sugars and proline).These results show that the production of broad bean is strongly modified by the disturbance of its internal physiology under lead exposure.

Keywords: broad bean, lead, stress, physiological parameters, phytotoxicity

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Authors: Dinda A. Utami, Muhammad N. Alfarizi

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The purpose of this study was to determine the ability of zeolite catalyst for the trans- esterification reaction in biodiesel production from animal fat. The ability of the zeolite as a catalyst is determined by the structure and composition of the zeolite. An important factor that determines the properties of zeolites in catalysis includes adsorption capability to the compound of the reactants. Zeolites with a pore size of specific properties selectively adsorbing molecules. A molecule can be adsorbed by either the zeolite cavities if the size and shape of the molecule in accordance with the size and shape of the cavity in the zeolite. At this time, it is common to use homogeneous catalysts for biodiesel. We know these catalysts have some disadvantages in its use. Such as the difficulty of separation of the product with the catalyst, the generation of waste that is harmful to the environment due to residual catalysts can’t be reused, and the difficulty of handling and storage. But nowadays, solid catalyst developed technically to improve the efficiency of biodiesel production. In this case of study, we used trans-esterification process wherein the triglyceride is reacted with an alcohol with zeolite as a solid catalyst and it will produce biodiesel and glycerol as a byproduct. Development of solid catalyst seems to be the perfect solution to address the problems associated with homogeneous catalysts.

Keywords: biodiesel, animal fat, trans esterification, zeolite catalyst

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Authors: W. Khati, Y. Guasmi

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The activity of acetylcholinesterase (AChE) was studied in freshwater fish exposed to two heavy metals lead and cadmium. Measurements were made after short exposures (4 and 7 days) at concentrations of 1, 5, and 7μg/L cadmium and 1.25, 2.25, and 5 mg/L of lead. Cadmium induced no significant increases in activity of AChE in the gills for the lowest dose. Except significant inhibition on 7 days. In muscle of Gambusia, under stress of metallic lead, the activity increases compared to the control are noted at 4 days of treatment and inhibitions to 7 days of exposure. The analysis of variance (time, treatment) indicates only a very significant time effect (p<0.05), and as for cadmium, a significant body effect (p<0.01) is recorded. This small fish sedentary, colonizing particularly quiet environments, polluted, can only be the ideal bioindicator of contamination and bioaccumulation of metals. The presence of lead and cadmium in the bodies of fish is a risk factor not only for the lives of these aquatic species, but also for the man who is the top predator at the end of the food chain.

Keywords: biomarkers, bioindicator, environmenlal health, metals

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Authors: Jenna Metera, Olivia Graeve

Abstract:

Ceramic capacitor technologies using lead based materials is being phased out for its environmental and handling hazards. Bismuth ferrite (BiFeO₃) is the next best replacement for those lead-based technologies. Unfortunately, the electrical properties in bismuth systems are not as robust as the lead alternatives. The improvement of electrical properties such as charge density, charge anisotropy, relative permittivity, and dielectric loss are the parameters that will make BiFeO₃ a competitive alternative to lead-based ceramic materials. In order to maximize the utility of these properties, we propose the ordering and an evaporation-induced self-assembly of a cubic morphology powder. Evaporation-induced self-assembly is a template-less, bottom-up, self-assembly option. The capillary forces move the particles closer together when the solvent evaporates, promoting organized agglomeration at the particle faces. The assembly of particles into organized structures can lead to enhanced properties compared to unorganized structures or single particles themselves. The interactions between the particles can be controlled based on the long-range order in the organized structure. The cubic particle morphology is produced through a hydrothermal synthesis with changes in the concentration of potassium hydroxide, which changes the morphology of the powder. Once the assembly materializes, the powder is fabricated into workable substrates for electrical testing after consolidation.

Keywords: evaporation, lead-free, morphology, self-assembly

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