Search results for: carbohydrate chemistry
797 Insufficiency of Cardioprotection at Adaptation to Chronic Hypoxia and at Remote Postconditioning in Young and Aged Rats with Metabolic Syndrome, the Role of Metabolic Disorders or Opioid Signaling
Authors: Natalia V. Naryzhnaya, Alexandr V. Mukhomedzyanov, Ivan A. Derkachev, Boris K. Kurbatov, Leonid N. Maslov
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Background: Techniques of adaptation to hypoxia and remote postconditioning (RPost) have great prospects for use in the clinic. However, recent studies have shown low efficacy of remote postconditioning in patients with AMI. We hypothesize that the reasons for this inefficiency may be metabolic disorders, which are very common, especially in patients with cardiovascular disease, and age of patients. The purpose of the study was to reveal the effectiveness of adaptation to chronic hypoxia and RPost. To determine the possible relationship between the decrease in the effectiveness of projective impacts and disorders of carbohydrate and lipid metabolism. Design: The study was carried out on Wistar rats 60 day old. MetS was induced by high-carbohydrate, high-fat diet (HСHFD). Modeling MS led to the formation of obesity, hypertension, impaired lipid and carbohydrate metabolism, hyperleptinemia, and moderate stress. Groups with adaptation to chronic hypoxia were subjected to hypoxia for 21 days at 12% O2 and 0.3% CO2 after complete of HСHFD. All animals were subjected to 45 min coronary occlusion and 120 min reperfusion. Groups with RPost, immediately after the end of ischemia, tourniquets were applied to the hind limbs in the area of the hip joint (3 times in the mode of 5 min ischemia, 5 min reperfusion). Results: RPost led to a twofold reduction of infarct size in rats with intact metabolism (р < 0.0001), while in rats with MetS, a decrease in infarct size during RPost was 25 % (p = 0.00003). A direct correlation was found between of infarct size during RPost and the serum leptin level of rats with MetC (r = 0.85). The presented data suggested that a decrease in the efficiency of remote postconditioning in rats with diet-induced metabolic syndrome depends on serum leptin. Chronic hypoxia resulted in a 38% reduced in infarct size in metabolically intact rats. The decrease of cardioprotection was observed in rats with chronic hypoxia and MetS. Infarct size showed a direct correlation with impaired glucose tolerance (AUC, glucose tolerance test, r = 0.034) and serum triglyceride levels (r = 0.39). Our study showed the dependence of cardioprotection in rats with metabolic syndrome during chronic hypoxia and DPost on opioids in the blood serum and myocardium, protein kinase C and NO synthase activity. Conclusion: The results obtained showed that the infarct-limiting efficiency of adaptation to hypoxia and remote postconditioning is reduced or completely absent in animals with metabolic syndrome. The increase in the infarction, in this case, directly depends on the disturbances in carbohydrate. lipid metabolism and opioids signaling. Funding: Investigation of effectiveness of chronic hypoxia at the metabolic syndrome was carried out within the support of Russian Science Foundation Grant 22-15-00048. Studies of the mechanisms of arterial hypertension in induced metabolic syndrome were carried out within the framework of the state assignment (122020300042-4). The work was performed using the Center for Collective Use "Medical Genomics".Keywords: chronic hypoxia, opioids, remote postconditioning, metabolic syndrome
Procedia PDF Downloads 79796 Enhancing Students’ Achievement, Interest and Retention in Chemistry through an Integrated Teaching/Learning Approach
Authors: K. V. F. Fatokun, P. A. Eniayeju
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This study concerns the effects of concept mapping-guided discovery integrated teaching approach on the learning style and achievement of chemistry students. The sample comprised 162 senior secondary school (SS 2) students drawn from two science schools in Nasarawa State which have equivalent mean scores of 9.68 and 9.49 in their pre-test. Five instruments were developed and validated while the sixth was purely adopted by the investigator for the study, Four null hypotheses were tested at α = 0.05 level of significance. Chi square analysis showed that there is a significant shift in students’ learning style from accommodating and diverging to converging and assimilating when exposed to concept mapping- guided discovery approach. Also t-test and ANOVA that those in experimental group achieve and retain content learnt better. Results of the Scheffe’s test for multiple comparisons showed that boys in the experimental group performed better than girls. It is therefore concluded that the concept mapping-guided discovery integrated approach should be used in secondary schools to successfully teach electrochemistry. It is strongly recommended that chemistry teachers should be encouraged to adopt this method for teaching difficult concepts.Keywords: integrated teaching approach, concept mapping-guided discovery, achievement, retention, learning styles and interest
Procedia PDF Downloads 329795 The Study of Spray Drying Process for Skimmed Coconut Milk
Authors: Jaruwan Duangchuen, Siwalak Pathaveerat
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Coconut (Cocos nucifera) belongs to the family Arecaceae. Coconut juice and meat are consumed as food and dessert in several regions of the world. Coconut juice contains low proteins, and arginine is the main amino acid content. Coconut meat is the endosperm of coconut that has nutritional value. It composes of carbohydrate, protein and fat. The objective of this study is utilization of by-products from the virgin coconut oil extraction process by using the skimmed coconut milk as a powder. The skimmed coconut milk was separated from the coconut milk in virgin coconut oil extraction process that consists approximately of protein 6.4%, carbohydrate 7.2%, dietary fiber 0.27 %, sugar 6.27%, fat 3.6 % and moisture content of 86.93%. This skimmed coconut milk can be made to powder for value - added product by using spray drying. The factors effect to the yield and properties of dry skimmed coconut milk in spraying process are inlet, outlet air temperature and the maltodextrin concentration. The percentage of maltodextrin content (15, 20%), outlet air temperature (80 ºC, 85 ºC, 90 ºC) and inlet air temperature (190 ºC, 200 ºC, 210 ºC) were conducted to the skimmed coconut milk spray drying process. The spray dryer was kept air flow rate (0.2698 m3 /s). The result that shown 2.22 -3.23% of moisture content, solubility, bulk density (0.4-0.67g/mL), solubility, wettability (4.04 -19.25 min) for solubility in the water, color, particle size were analyzed for the powder samples. The maximum yield (18.00%) of spray dried coconut milk powder was obtained at 210 °C of temperature, 80°C of outlet temperature and 20% maltodextrin for 27.27 second for drying time. For the amino analysis shown that the high amino acids are Glutamine (16.28%), Arginine (10.32%) and Glycerin (9.59%) by using HPLP method (UV detector).Keywords: skimmed coconut milk, spray drying, virgin coconut oil process (VCO), maltodextrin
Procedia PDF Downloads 336794 Renewable and Functional Biopolymers Using Green Chemistry
Authors: Aman Ullah
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The use of renewable resources in supplementing and/or replacing traditional petrochemical products, through green chemistry, is becoming the focus of research. The utilization of oils can play a primitive role towards sustainable development due to their large scale availability, built-in-functionality, biodegradability and no net CO2 production. Microwaves, being clean, green and environmentally friendly, are emerging as an alternative source for product development. Solvent free conversion of fatty acid methyl esters (FAME's) derived from canola oil and waste cooking oil under microwave irradiation demonstrated dramatically enhanced rates. The microwave-assisted reactions lead to the most valuable terminal olefins with enhanced yields, purities and dramatic shortening of reaction times. Various monomers/chemicals were prepared in high yield in very short time. The complete conversions were observed at temperatures as low as 40 ºC within less than five minutes. The products were characterized by GC-MS, GC-FID and NMR. The monomers were separated and polymerized into different polymers including biopolyesthers, biopolyesters, biopolyamides and biopolyolefins. The polymers were characterized in details for their structural, thermal, mechanical and viscoelastic properties. The ability for complete conversion of oils under solvent free conditions and synthesis of different biopolymers is undoubtedly an attractive concept from both an academic and an industrial point of view.Keywords: monomers, biopolymers, green chemistry, bioplastics, biomaterials
Procedia PDF Downloads 108793 Synthesis of Flavonoid Derivatives Precursors of Active Pharmaceutical Ingredients by Mechanical Chemistry
Authors: Imen Abid, Rachel Calvet, Michel Baltas
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Flavonoids are secondary metabolites that belong to a polyphenolic class, present in fruits and vegetables, playing a significant role in biological systems. The structural variations of these flavonoids are associated with many biological and pharmacological activities (antioxidant, anti-inflammatory, anticancer, antibacterial, antifungal, antiviral, and antimalarial). Given their importance in plants and health-promoting roles in humans, significant efforts have been devoted towards their isolation of flavonoids and chemical elaboration (organic synthesis). But with the increasing public concern over environmental degradation and future resources, it is of great importance for chemists to come up with different approaches, less hazardous to human health and the environment. Being employed in large amounts, the solvents used in organic synthesis are high on the list of environmental pollutants. To overcome these problems, our approach is to develop unconventional processes involving solvent-free conditions. The application of mechanical forces to solvent-free or solvent-less reaction mixtures through the use of ball mills offers many advantages over traditional solvent-based strategies. It is one of the unconventional activation methods, which makes it possible to overcome the use of solvents, in the context of green chemistry and more respectful of the environment.Keywords: organic synthesis, green chemistry, mecanochemistry, pharmaceutical molecules
Procedia PDF Downloads 82792 Ecofriendly Multi-Layer Polymer Treatment for Hydrophobic and Water Repellent Porous Cotton Fabrics
Authors: Muhammad Zahid, Ilker S. Bayer, Athanassia Athanassiou
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Fluorinated polymers having C8 chemistry (chemicals with 8 fluorinated carbon atoms) are well renowned for their excellent low surface tension and water repelling properties. However, these polymers degrade into highly toxic heavy perfluoro acids in the environment. When the C8 chemistry is reduced to C6 chemistry, this environmental concern is eliminated at the expense of reduced liquid repellent performance. In order to circumvent this, in this study, we demonstrate pre-treatment of woven cotton fabrics with a fluorinated acrylic copolymer with C6 chemistry and subsequently with a silicone polymer to render them hydrophobic. A commercial fluorinated acrylic copolymer was blended with silica nanoparticles to form hydrophobic nano-roughness on cotton fibers and a second coating layer of polydimethylsiloxane (PDMS) was applied on the fabric. A static water contact angle (for 5µl) and rolling angle (for 12.5µl) of 147°±2° and 31° were observed, respectively. Hydrostatic head measurements were also performed to better understand the performance with 26±1 cm and 2.56kPa column height and static pressure respectively. Fabrication methods (with rod coater etc.) were kept simple, reproducible, and scalable and cost efficient. Moreover, the robustness of applied coatings was also evaluated by sonication cleaning and abrasion methods. Water contact angle (WCA), water shedding angle (WSA), hydrostatic head, droplet bouncing-rolling off and prolonged staining tests were used to characterize hydrophobicity of materials. For chemical and morphological analysis, various characterization methods were used such as attenuated total reflectance-Fourier transform infrared spectroscopy (ATR-FTIR), atomic force microscopy (AFM) and scanning electron microscopy (SEM).Keywords: fluorinated polymer, hydrophobic, polydimethylsiloxane, water contact angle
Procedia PDF Downloads 327791 Effects of Acacia Honey Drink Ingestion during Rehydration after Exercise Compared to Sports Drink on Physiological Parameters and Subsequent Running Performance in the Heat
Authors: Foong Kiew Ooi, Aidi Naim Mohamad Samsani, Chee Keong Chen, Mohamed Saat Ismail
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Introduction: Prolonged exercise in a hot and humid environment can result in glycogen depletion and associated with loss of body fluid. Carbohydrate contained in sports beverages is beneficial for improving sports performance and preventing dehydration. Carbohydrate contained in honey is believed can be served as an alternative form of carbohydrate for enhancing sports performance. Objective: To investigate the effectiveness of honey drink compared to sports drink as a recovery aid for running performance and physiological parameters in the heat. Method: Ten male recreational athletes (age: 22.2 ± 2.0 years, VO2max: 51.5 ± 3.7 ml.kg-1.min-1) participated in this randomized cross-over study. On each trial, participants were required to run for 1 hour in the glycogen depletion phase (Run-1), followed by a rehydration phase for 2 hours and subsequently a 20 minutes time trial performance (Run-2). During Run-1, subjects were required to run on the treadmill in the heat (31°C) with 70% relative humidity at 70 % of their VO2max. During rehydration phase, participants drank either honey drink or sports drink, or plain water with amount equivalent to 150% of body weight loss in dispersed interval (60 %, 50 % and 40 %) at 0 min, 30 min and 60 min respectively. Subsequently, time trial was performed by the participants in 20 minutes and the longest distance covered was recorded. Physiological parameters were analysed using two-way ANOVA with repeated measure and time trial performance was analysed using one-way ANOVA. Results: Result showed that Acacia honey elicited a better time trial performance with significantly longer distance compared to water trial (P<0.05). However, there was no significant difference between Acacia honey and sport drink trials (P > 0.05). Acacia honey and sports drink trials elicited 249 m (8.24 %) and 211 m (6.79 %) longer in distance compared to the water trial respectively. For physiological parameters, plasma glucose, plasma insulin and plasma free fatty acids in Acacia honey and sports drink trials were significantly higher compared to the water trial respectively during rehydration phase and time trial running performance phase. There were no significant differences in body weight changes, oxygen uptake, hematocrit, plasma volume changes and plasma cortisol in all the trials. Conclusion: Acacia honey elicited greatest beneficial effects on sports performance among the drinks, thus it has potential to be used for rehydration in athletes who train and compete in hot environment.Keywords: honey drink, rehydration, sports performance, plasma glucose, plasma insulin, plasma cortisol
Procedia PDF Downloads 309790 The Practice of Teaching Chemistry by the Application of Online Tests
Authors: Nikolina Ribarić
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E-learning is most commonly defined as a set of applications and processes, such as Web-based learning, computer-based learning, virtual classrooms, and digital collaboration, that enable access to instructional content through a variety of electronic media. The main goal of an e-learning system is learning, and the way to evaluate the impact of an e-learning system is by examining whether students learn effectively with the help of that system. Testmoz is a program for online preparation of knowledge evaluation assignments. The program provides teachers with computer support during the design of assignments and evaluating them. Students can review and solve assignments and also check the correctness of their solutions. Research into the increase of motivation by the practice of providing teaching content by applying online tests prepared in the Testmoz program was carried out with students of the 8th grade of Ljubo Babić Primary School in Jastrebarsko. The students took the tests in their free time, from home, for an unlimited number of times. SPSS was used to process the data obtained by the research instruments. The results of the research showed that students preferred to practice teaching content and achieved better educational results in chemistry when they had access to online tests for repetition and practicing in relation to subject content which was checked after repetition and practicing in "the classical way" -i.e., solving assignments in a workbook or writing assignments in worksheets.Keywords: chemistry class, e-learning, motivation, Testmoz
Procedia PDF Downloads 160789 Opto-Electronic Properties of Novel Structures: Sila-Fulleranes
Authors: Farah Marsusi, Mohammad Qasemnazhand
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Density-functional theory (DFT) was applied to investigate the geometry and electronic properties H-terminated Si-fullerene (Si-fullerane). Natural bond orbital (NBO) analysis confirms sp3 hybridization nature of Si-Si bonds in Si-fulleranes. Quantum confinement effect (QCE) does not affect band gap (BG) so strongly in the size between 1 to 1.7 nm. In contrast, the geometry and symmetry of the cage have significant influence on BG. In contrast to their carbon analogues, pentagon rings increase the stability of the cages. Functionalized Si-cages are stable and can be chemically very active. The electronic properties are highly sensitive to the surface chemistry via functionalization with different chemical groups. As a result, BGs and chemical activities of these cages can be drastically tuned through the chemistry of the surface.Keywords: density functional theory, sila-fullerens, NBO analysis, opto-electronic properties
Procedia PDF Downloads 299788 Hazardous Waste Management at Chemistry Section in Dubai Police Forensic Lab
Authors: Adnan Lanjawi
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This paper is carried out to investigate the management of hazardous waste in the chemistry section which belongs to Dubai Police forensic laboratory. The chemicals are the main contributor toward the accumulation of hazardous waste in the section. This is due to the requirement to use it in analysis, such as of explosives, drugs, inorganic and fire debris cases. This leads to negative effects on the environment and to the employees’ health and safety. The research investigates the quantity of chemicals there, the labels, the storage room and equipment used. The target is to reduce the need for disposal by looking at alternative options, such as elimination, substitution and recycling. The data was collected by interviewing the top managers there who have been working in the lab more than 20 years. Also, data was collected by observing employees and how they carry out experiments. Therefore, a survey was made to assess their knowledge about the hazardous waste. The management of hazardous chemicals in the chemistry section needs to be improved. The main findings illustrate that about 110 bottles of reference substances were going to be disposed of in 2014. These bottles were bought for about 100,000 UAE Dirhams (£17,600). This means that the management of substances purchase is not organised. There is no categorisation programme in place, which makes the waste control very difficult. In addition, the findings show that chemical are segregated according to alphabetical order, whereas the efficient way is to separate them according to their nature and property. In addition, the research suggested technology and experiments to follow to reduce the need for using solvents and chemicals in the sample preparation.Keywords: control, hazard, laboratories, waste,
Procedia PDF Downloads 410787 Manganese and Other Geothermal Minerals Exposure to Residents in Ketenger Village, Banyumas, Indonesia
Authors: Rita Yuniatun, Dewi Fadlilah Firdausi, Anida Hanifah, Putrisuvi Nurjannah Zalqis, Erza Nur Afrilia, Akrima Fajrin Nurimani, Andrew Luis Krishna
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Manganese (Mn) is one of the potential contaminants minerals geothermal water. Preliminary studies conducted in Ketenger village, the nearest village with Baturaden hot spring, showed that the concentration of Mn in water supply has exceeded the reference value. Mineral contamination problem in Ketenger village is not only Mn, but also other potential geothermal minerals, such as chromium (Cr), iron (Fe), sulfide (S2-), nickel (Ni), cobalt (Co), and zinc (Zn). It becomes a concern because generally the residents still use ground water as the water source for their daily needs, including drinking and cooking. Therefore, this study aimed to determine the distribution of mineral contamination in drinking water and food and to estimate the health risks possibility from the exposure. Four minerals (Mn, Fe, S2-, and Cr6+) were analyzed in drinking water, carbohydrate sources, vegetables, fishes, and fruits. The test results indicate that Mn concentration in drinking water is 0.35 mg/L, has exceeded the maximum contaminant level (MCL) according to the US EPA (MCL = 0.005 mg/L), whereas other minerals still comply with the standards. In addition, we found that the average of Mn concentration in the carbohydrate sources is quite high (1.87 mg/Kg). Measurement results in Chronic Daily Intake (CDI) and the Risk Quotient (RQ) found that exposure to manganese and other geothermal minerals in drinking water and food are safe from the non-carcinogenic effects in each age group (RQ<1). So, geothermal mineral concentrations in drinking water and food has no effect on non-carcinogenic risk in Ketenger’s residents because of CDI is also influenced by other parameters such as the duration of exposure and the rate of consumption. However, it was found that intake of essential minerals (Mn and Fe) are deficient in every age group. So that, the addition of Mn and Fe intake is recommended.Keywords: CDI, contaminant, geothermal minerals, manganese, RQ
Procedia PDF Downloads 268786 Carbohydrate-Based Recommendations as a Basis for Dietary Guidelines
Authors: A. E. Buyken, D. J. Mela, P. Dussort, I. T. Johnson, I. A. Macdonald, A. Piekarz, J. D. Stowell, F. Brouns
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Recently a number of renewed dietary guidelines have been published by various health authorities. The aim of the present work was 1) to review the processes (systematic approach/review, inclusion of public consultation) and methodological approaches used to identify and select the underpinning evidence base for the established recommendations for total carbohydrate (CHO), fiber and sugar consumption, and 2) examine how differences in the methods and processes applied may have influenced the final recommendations. A search of WHO, US, Canada, Australia and European sources identified 13 authoritative dietary guidelines with the desired detailed information. Each of these guidelines was evaluated for its scientific basis (types and grading of the evidence) and the processes by which the guidelines were developed Based on the data retrieved the following conclusions can be drawn: 1) Generally, a relatively high total CHO and fiber intake and limited intake of sugars (added or free) is recommended. 2) Even where recommendations are quite similar, the specific, justifications for quantitative/qualitative recommendations differ across authorities. 3) Differences appear to be due to inconsistencies in underlying definitions of CHO exposure and in the concurrent appraisal of CHO-providing foods and nutrients as well the choice and number of health outcomes selected for the evidence appraisal. 4) Differences in the selected articles, time frames or data aggregation method appeared to be of rather minor influence. From this assessment, the main recommendations are for: 1) more explicit quantitative justifications for numerical guidelines and communication of uncertainty; and 2) greater international harmonization, particularly with regard to underlying definitions of exposures and range of relevant nutrition-related outcomes.Keywords: carbohydrates, dietary fibres, dietary guidelines, recommendations, sugars
Procedia PDF Downloads 258785 Assessment of Groundwater Chemistry and Quality Characteristics in an Alluvial Aquifer and a Single Plane Fractured-Rock Aquifer in Bloemfontein, South Africa
Authors: Modreck Gomo
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The evolution of groundwater chemistry and its quality is largely controlled by hydrogeochemical processes and their understanding is therefore important for groundwater quality assessments and protection of the water resources. A study was conducted in Bloemfontein town of South Africa to assess and compare the groundwater chemistry and quality characteristics in an alluvial aquifer and single-plane fractured-rock aquifers. 9 groundwater samples were collected from monitoring boreholes drilled into the two aquifer systems during a once-off sampling exercise. Samples were collected through low-flow purging technique and analysed for major ions and trace elements. In order to describe the hydrochemical facies and identify dominant hydrogeochemical processes, the groundwater chemistry data are interpreted using stiff diagrams and principal component analysis (PCA), as complimentary tools. The fitness of the groundwater quality for domestic and irrigation uses is also assessed. Results show that the alluvial aquifer is characterised by a Na-HCO3 hydrochemical facie while fractured-rock aquifer has a Ca-HCO3 facie. The groundwater in both aquifers originally evolved from the dissolution of calcite rocks that are common on land surface environments. However the groundwater in the alluvial aquifer further goes through another evolution as driven by cation exchange process in which Na in the sediments exchanges with Ca2+ in the Ca-HCO3 hydrochemical type to result in the Na-HCO3 hydrochemical type. Despite the difference in the hydrogeochemical processes between the alluvial aquifer and single-plane fractured-rock aquifer, this did not influence the groundwater quality. The groundwater in the two aquifers is very hard as influenced by the elevated magnesium and calcium ions that evolve from dissolution of carbonate minerals which typically occurs in surface environments. Based on total dissolved levels (600-900 mg/L), groundwater quality of the two aquifer systems is classified to be of fair quality. The negative potential impacts of the groundwater quality for domestic uses are highlighted.Keywords: alluvial aquifer, fractured-rock aquifer, groundwater quality, hydrogeochemical processes
Procedia PDF Downloads 206784 Synthesis and Characterization of Some 1, 2, 3-Triazole Derivatives Containing the Chalcone Moiety and Evaluation for their Antimicrobial and Antioxidant Activity
Authors: Desta Gebretekle Shiferaw, Balakrishna Kalluraya
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Triazoles are basic five-membered ring heterocycles with an unsaturated, six-delocalized electron ring system. Since the dawn of click chemistry, triazoles have represented a functional heterocyclic core that has been the foundation of medicinal chemistry. The compounds with 1,2,3-triazole rings can be used in several fields, including medicine, organic synthesis, polymer chemistry, fluorescent imaging, horticulture, and industries, to name a few. Besides that, they found it to have health applications in the prevention and reduction of the risk of diseases, such as anti-cancer, antimicrobial, antiviral, and anti-inflammatory properties. Here, we present the synthesis of twelve 1,2,3-triazolyl chalcone derivatives (4a–l), which were produced in high yields by coupling substituted aldehydes and triazolyl acetophenone (3a–d) in ethanol. The title products were characterized by physicochemical, infrared, nuclear magnetic resonance, and mass spectral methods. The in vitro tests were used to evaluate the antioxidant and antimicrobial activity of each of the prepared molecules. The preliminary assessment and 2,2-diphenyl-1-picrylhydrazyl activity of the title compounds showed significantly higher antibacterial activity and moderate-to-good antifungal and antioxidant activities compared to their standards. This work presents the synthesis of triazolyl chalcone derivatives and their biological activity. Based on the findings, these compounds could be used as lead compounds in antimicrobial and antioxidant research in the future.Keywords: antibacterial activity, antifungal activity, antioxidant activity, chalcone, 1, 2, 3-triazole
Procedia PDF Downloads 128783 Mineral Chemistry of Extraordinary Ilmenite from the Gabbroic Rocks of Abu Ghalaga Area, Eastern Desert, Egypt: Evidence to Metamorphic Modification
Authors: Yaser Maher Abdel Aziz Hawa
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An assemblage of Mn-bearing ilmenite, titanomagnetite (4-17 vol.%) and subordinate chalcopyrite, pyrrhptite and pyrite is present as dissiminations in gabbroic rocks of Abu Ghalaga area, Eastern Desert, Egypt. The neoproterozoic gabbroic rocks encompasses these opaques are emplaced during oceanic island arc stage which represents the Nubian shield of Egypt. However, some textural features of these opaques suggest a relict igneous. The high Mn (up to 5.8 MnO%, 1282% MnTiO3) and very low Mg contents (0.21 MgO%, 0.82 MgTiO3) are dissimilar to those of any igneous ilmenite of tholeiitic rocks. Most of these ilmenites are associated mostly with metamorphic hornblende. Hornblende thermometry estimate crystallization of about 560°C. the present study suggests that the ilmenite under consideration has been greatly metamorphically modified, having lost Mg and gained Mn by diffusion.Keywords: titanomagnetite, Ghalaga, ilmenite, chemistry
Procedia PDF Downloads 328782 Dietary Modification and Its Effects in Overweight or Obese Saudi Women with or without Type 2 Diabetes Mellitus
Authors: Nasiruddin Khan, Nasser M. Al-Daghri, Dara A. Al-Disi, Asim Al-Fadda, Mohamed Al-Seif, Gyanendra Tripathi, A. L. Harte, Philip G. Mcternan
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For the last few decades, the prevalence of type 2 diabetes mellitus (T2DM) in the Kingdom of Saudi Arabia (KSA) is increasing alarmingly high and is unprecedented at 31.6 %. Preventive measures should be taken to curb down the increasing incidence. In this prospective, 3-month study, we aimed to determine whether dietary modification program would confer favorable affects among overweight and obese adult Saudi women with or without T2DM. A total of 92 Saudi women [18 healthy controls, 24 overweight subjects and 50 overweight or obese patients with early onset T2DM were included in this prospective study. Baseline anthropometrics and fasting blood samples were taken at baseline and after 3 months. Fasting blood sugar and lipid profile were measured routinely. A 500 Kcal deficit energy diet less than their daily recommended dietary allowances were prescribed to all participants. After 3 months of follow-up visit, significant improvements were observed in both the overweight and DMT2 group as compared to baseline with decreased mean BMI [Overweight Group 28.54±1.49 versus 27.95±2.25, p<0.05; DMT2 group 35.24±7.67 versus 35.04±8.07, p<0.05] and hip circumference [Overweight group 109.67±5.01 versus 108.07±4.07, p<0.05; DMT2 group 112.3±13.43 versus 109.21±12.71, p<0.01]. Moreover, in the overweight group, baseline HDL-cholesterol was significantly associated with protein intake and inversely associated with carbohydrate intake in controls. In the DMT2 group, carbohydrate intake at baseline was significantly associated with BMI. A 3-month 500kcal/day deficit dietary modification alone is probably effective among adult overweight or obese Saudi females without or with T2DM. Longer prospective studies are to determine whether the dietary intervention alone can reduce progression of T2DM among high-risk adult Arabs.Keywords: diet, lipid, obesity, T2DM
Procedia PDF Downloads 475781 Nutritional Profile and Food Intake Trends amongst Hospital Dieted Diabetic Eye Disease Patients of India
Authors: Parmeet Kaur, Nighat Yaseen Sofi, Shakti Kumar Gupta, Veena Pandey, Rajvaedhan Azad
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Nutritional status and prevailing blood glucose level trends amongst hospitalized patients has been linked to clinical outcome. Therefore, the present study was undertaken to assess hospitalized Diabetic Eye Disease (DED) patients' anthropometric and dietary intake trends. DED patients with type 1 or 2 diabetes > 20 years were enrolled. Actual food intake was determined by weighed food record method. Mifflin St Joer predictive equation multiplied by a combined stress and activity factor of 1.3 was applied to estimate caloric needs. A questionnaire was further administered to obtain reasons of inadequate dietary intake. Results indicated validity of joint analyses of body mass index in combination with waist circumference for clinical risk prediction. Dietary data showed a significant difference (p < 0.0005) between average daily caloric and carbohydrate intake and actual daily caloric and carbohydrate needs. Mean fasting and post-prandial plasma glucose levels were 150.71 ± 72.200 mg/dL and 219.76 ± 97.365 mg/dL, respectively. Improvement in food delivery systems and nutrition educations were indicated for reducing plate waste and to enable better understanding of dietary aspects of diabetes management. A team approach of nurses, physicians and other health care providers is required besides the expertise of dietetics professional. To conclude, findings of the present study will be useful in planning nutritional care process (NCP) for optimizing glucose control as a component of quality medical nutrition therapy (MNT) in hospitalized DED patients.Keywords: nutritional status, diabetic eye disease, nutrition care process, medical nutrition therapy
Procedia PDF Downloads 354780 Partitioning of Non-Metallic Nutrients in Lactating Crossbred Cattle Fed Buffers
Authors: Awadhesh Kishore
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The goal of the study was to determine how different non-metallic nutrients are partitioned from feed in various physiological contexts and how buffer addition in ruminant nutrition affects these processes. Six lactating crossbred dairy cows were selected and divided into three groups on the basis of their phenotypic and productive features (374±14 kg LW). Two treatments, T1 and T2, were randomly assigned to one animal from each group. Animals under T1 and T2 were moved to T2 and T1, respectively, after 30 days. T2 was the only group to receive buffers containing magnesium oxide and sodium bicarbonate at 0.0 and 0.01% of LW (the real amounts are equivalent to 75.3±4.0 and 30 7.7±2.0 g/d, respectively). T1 was used as the control. Wheat straw and berseem were part of the base diet, whereas wheat grain and mustard cake were part of the concentrate mixture. Following a 21-day feeding period, metabolic and milk production trials were carried out for seven consecutive days. The Kearl equation used the urine's calorific value to determine its volume. Chemical analyses were performed to determine the levels of nitrogen, carbohydrates, calories, and phosphorus in samples of feed, waste, buffer, mineral mixture, water, feces, urine, and milk that were collected. The information was analyzed statistically. Notable results included decreased nitrogen and carbohydrate partitioning to feces from feed, while increased calorie partitioning to milk and body storage, and increased carbohydrate partitioning to body storage. Phosphorus balance was significantly better in T2. The application of buffers in ruminant diets was found to increase the output of calories in milk, as well as the number of calories and carbohydrates stored in the body, while decreasing the amount of nitrogen in faeces. As a result, it may be advised to introduce buffers to feed crossbred dairy cattle.Keywords: cattle, Magnesium oxide, non-metallic nutrients, partitioning, Sodium bicarbonate
Procedia PDF Downloads 60779 Synthesis and Characterisation of Bio-Based Acetals Derived from Eucalyptus Oil
Authors: Kirstin Burger, Paul Watts, Nicole Vorster
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Green chemistry focuses on synthesis which has a low negative impact on the environment. This research focuses on synthesizing novel compounds from an all-natural Eucalyptus citriodora oil. Eight novel plasticizer compounds are synthesized and optimized using flow chemistry technology. A precursor to one novel compound can be synthesized from the lauric acid present in coconut oil. Key parameters, such as catalyst screening and loading, reaction time, temperature, residence time using flow chemistry techniques is investigated. The compounds are characterised using GC-MS, FT-IR, 1H and 13C-NMR techniques, X-ray crystallography. The efficiency of the compounds is compared to two commercial plasticizers, i.e. Dibutyl phthalate and Eastman 168. Several PVC-plasticized film formulations are produced using the bio-based novel compounds. Tensile strength, stress at fracture and percentage elongation are tested. The property of having increasing plasticizer percentage in the film formulations is investigated, ranging from 3, 6, 9 and 12%. The diastereoisomers of each compound are separated and formulated into PVC films, and differences in tensile strength are measured. Leaching tests, flexibility, and change in glass transition temperatures for PVC-plasticized films is recorded. Research objective includes using these novel compounds as a green bio-plasticizer alternative in plastic products for infants. The inhibitory effect of the compounds on six pathogens effecting infants are studied, namely; Escherichia coli, Staphylococcus aureus, Shigella sonnei, Pseudomonas putida, Salmonella choleraesuis and Klebsiella oxytoca.Keywords: bio-based compounds, plasticizer, tensile strength, microbiological inhibition , synthesis
Procedia PDF Downloads 188778 The Application of New Ligands including Different Atoms and Evaluation of Their Nucleophile Effects against Various Metals
Authors: Saman Hajmohamadi, Sohrab Hajmohamadi
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The objectives of this experiment were to investigate the application of new ligands including different atoms and evaluation of their nucleophile effects against various metals. Chemistry researchers are really interested in this field. From among various ligands, there are some ligands with different coordinating ligands as well. There are great number of intermediate complexes and major elements of organic compositions with various atoms. There is a regular adding of new compositions. Complexes are the most important chemical combinations with various catalysts and biological, medicinal and other applications. Those complexes with ligands including different atom givers are really important and their synthesis could solve most of chemical problems. Supplying of new ligands is an important and key part of coordination chemistry which may cause some varieties and different properties in complexes with equal central nucleus. As a result, this research has evaluated new ligands including different coordination atoms, such as oxygen, nitrogen etc. along with their behavior against various metals like copper, nickel, iron etc.Keywords: ligands, nucleophile, iron, cobalt, copper
Procedia PDF Downloads 204777 Green Synthesis of Nicotine Analogues via Cycloaddition Reactions
Authors: Agnieszka Fryźlewicz, Jowita Kras, Mikołaj Sadowski, Agnieszka Łapczuk-Krygier, Agnieszka Kącka-Zych Radomir Jasiński
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Nicotines are a group of compounds containing conjugated pyridine and pyrrolidine molecular segments. They are widely applied in medicine, pharmacy, and agriculture. Namely as researched treatment of Alzheimer, depression, Parkinson's, Tourette syndrome, general nervous and mental disorders. Furthermore, nicotine itself is used as a stimulant, animal repellent and was widely applied as an insecticide. In our work, we obtained nicotine analogues with possible applications in agriculture. The synthesis employed [3+2] cycloaddition (32CA) reactions, occurring between pirydyl-functionalised nitrones and conjugated nitroalkenes, that allowed us to fully regio- and stereoselectively obtain product. Moreover, cycloaddition reaction realizes rapidly in mild conditions with the full atomic economy, thus fitting into “green chemistry” trends.Keywords: nicotine, isoxazolidine, 1-3-dipolar cycloaddition, green chemistry, biological and pharmacological activity
Procedia PDF Downloads 89776 2D PbS Nanosheets Synthesis and Their Applications as Field Effect Transistors or Solar Cells
Authors: T. Bielewicz, S. Dogan, C. Klinke
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Two-dimensional, solution-processable semiconductor materials are interesting for low-cost electronic applications [1]. We demonstrate the synthesis of lead sulfide nanosheets and how their size, shape and height can be tuned by varying concentrations of pre-cursors, ligands and by varying the reaction temperature. Especially, the charge carrier confinement in the nanosheets’ height adjustable from 2 to 20 nm has a decisive impact on their electronic properties. This is demonstrated by their use as conduction channel in a field effect transistor [2]. Recently we also showed that especially thin nanosheets show a high carrier multiplication (CM) efficiency [3] which could make them, through the confinement induced band gap and high photoconductivity, very attractive for application in photovoltaic devices. We are already able to manufacture photovoltaic devices out of single nanosheets which show promising results.Keywords: physical sciences, chemistry, materials, chemistry, colloids, physics, condensed-matter physics, semiconductors, two-dimensional materials
Procedia PDF Downloads 302775 Development of Flipped Classroom in Chemistry on 'Acid-Base' for Enrichment Science Classroom Students
Authors: Waratthaya Maneerattana, Piyarat Dornbundit
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The study aimed to develop flipped classroom in Chemistry on ‘acid-base’ for high school students and study efficiency of students on academic achievement and problem-solving skills. The evaluating result from the experts showed that developed flipped classroom was ranked in high score level. The flipped classroom efficiency E1/E2 was higher than the criteria of 70/70. The flipped classroom was used by 24 students in grade 11 in the second semester of the academic year 2016 at Bodindecha (Sing Singhaseni) School. Sampling group was chosen using a purposive sampling approach. The results revealed that academic achievement and problem solving skills of students after studying flipped classroom was significantly higher at .05 level.Keywords: flipped classroom, acid-base, academic achievement, problem solving skill
Procedia PDF Downloads 314774 Development of a Passive Solar Tomato Dryer with Movable Heat Storage System
Authors: Jacob T. Liberty, Wilfred I. Okonkwo
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The present study designed and constructed a post-harvest passive solar tomato dryer of dimension 176 x 152 x 54cm for drying tomato. Quality of the dried crop was evaluated and compared with the fresh ones. The solar dryer consist of solar collector (air heater), 110 x 61 x 10 x 10cm, the drying chamber, 102 x54cm, removal heat storage unit, 40 x 35 x 13cm and drying trays, 43 x 42cm. The physicochemical properties of this crop were evaluated before and after drying. Physicochemical properties evaluated includes moisture, protein, fat, fibre, ash, carbohydrate and vitamin C, contents. The fresh, open and solar dried samples were analysed for their proximate composition using the recommended method of AOAC. Also, statistical analysis of the data was conducted using analysis of variance (ANOVA) using completely Randomize Design (CRD) and means were separated by Duncan’s New Multiple Range test (DNMRT). Proximate analysis showed that solar dried tomato had significantly (P < 0.05) higher protein, fibre, ash, carbohydrate and vitamin C except for the fat content that was significantly (P < 0.05) higher for all the open sun dried samples than the solar dried and fresh product. The nutrient which is highly affected by sun drying is vitamin C. Result indicates that moisture loss in solar dried tomato was faster and lower than the open dried samples and as such makes the solar dried products of lesser tendency to mould and bacterial growth. Also, the open sun dried samples had to be carried into the sheltered place each time it rained. The solar dried produce is of high quality. Further processing of the dried crops will involve packaging for commercial purposes. This will also help in making these agricultural product available in a relatively cheap price in off season and also avert micronutrient deficiencies in diet especially among the low-income groups in Nigeria.Keywords: tomato, passive solar dryer, physicochemical properties, removal heat storage
Procedia PDF Downloads 308773 Role of Biomaterial Surface Nanotopography on Protein Unfolding and Immune Response
Authors: Rahul Madathiparambil Visalakshan, Alex Cavallaro, John Hayball, Krasimir Vasilev
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The role of biomaterial surface nanotopograhy on fibrinogen adsorption and unfolding, and the subsequent immune response were studied. Inconsistent topography and varying chemical functionalities along with a lack of reproducibility pose a challenge in determining the specific effects of nanotopography or chemistry on proteins and cells. It is important to have a well-defined nanotopography with a homogeneous chemistry to study the real effect of nanotopography on biological systems. Therefore, we developed a technique that can produce well-defined and highly reproducible topography to identify the role of specific roughness, size, height and density with the presence of homogeneous chemical functionality. Using plasma polymerisation of oxazoline monomers and immobilized gold nanoparticles we created surfaces with an equal number density of nanoparticles of different sizes. This surface was used to study the role of surface nanotopography and the interplay of surface chemistry on proteins and immune cells. The effect of nanotopography on fibrinogen adsorption was investigated using Quartz Cristal Microbalance with Dissipation and micro BCA. The mass of fibrinogen adsorbed on the surface increased with increasing size of nano-topography. Protein structural changes up on adsorption to the nano rough surface was studied using circular dichroism spectroscopy. Fibrinogen unfolding varied depending on the specific nanotopography of the surfaces. It was revealed that the in vitro immune response to the nanotopography surfaces changed due to this protein unfolding.Keywords: biomaterial inflammation, protein and cell responses, protein unfolding, surface nanotopography
Procedia PDF Downloads 176772 Formulation, Nutritive Value Assessment And Effect On Weight Gain Of Infant Formulae Prepared From Locally Available Materia
Authors: J. T. Johnson, R. A. Atule, E. Gbodo
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The widespread problem of infant malnutrition in developing countries has stirred efforts in research, development and extension by both local and international organizations. As a result, the formulation and development of nutritious weaning foods from local and readily available raw materials which are cost effective has become imperative in many developing countries. Thus, local and readily available raw materials where used to compound and develop nutritious new infant formulae. The materials used for this study include maize, millet, cowpea, pumpkin, fingerlings, and fish bone. The materials where dried and blended to powder. The powders were weighed in the ratio of 4:4:4:3:1:1 respectively and were then mixed properly. Analysis of nutritive value was conducted on the formulae and compared with NAN-2 standard and results reveals that the formulae had reasonable amount of moisture, lipids, carbohydrate, protein, and fibre. Although NAN-2 was superior in both carbohydrate and protein, the new infant formula was higher in mineral elements, vitamins, fibre, and lipids. All the essentials vitamins and both macro and micro minerals where found in appreciable quantity capable of meeting the biochemical and physiological demand of the body while the anti-nutrients composition were significantly below FAO and WHO safe limits. Finally, the compounded infant formulae was feed to a set of albino Wistar rats while some other set of rats was feed with NAN-2 for the period of twenty seven (27) days and body weight was measure at three days intervals. The results of body weight changes was spectacular as their body weight over shot or almost double that of those animals that were feed with NAN-2 at each point of measurement. The results suggest that the widespread problem of infant malnutrition in the developing world especially among the low income segment of the society can now be reduced if not totally eradicated since nutritive and cost effective weaning formulae can be prepared locally from common readily available materials.Keywords: formulation, nutritive value, local, materials
Procedia PDF Downloads 378771 Impact of Different Ripening Accelerators on the Microbial Load and Proximate Composition of Plantain (Musa paradisiaca) and Banana (Musa sapientum), during the Ripening Process, and the Nutrition Implication for Food Security
Authors: Wisdom Robert Duruji, Oluwasegun Christopher Akinleye
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This study reports on the impact of different ripening accelerators on the microbial load and proximate composition of plantain (Musa paradisiaca) and Banana (Musa sapientum) during the ripening process, and the nutrition implication for food security. The study comprised of four treatments, namely: Calcium carbide, Irvingia gabonensis fruits, Newbouldia laevis leaves and a control, where no ripening accelerator was applied to the fingers of plantain and banana. The unripe and ripened plantain and banana were subjected to microbial analysis by isolating and enumerating their micro flora using pour plate method; and also, their proximate composition was determined using standard methods. The result indicated that the bacteria count of plantain increased from 3.25 ± 0.33 for unripe to 5.31 ± 0.30 log cfu/g for (treated) ripened, and that of banana increased from 3.69 ± 0.11 for unripe to 5.26 ± 0.21 log cfu/g for ripened. Also, the fungal count of plantain increased from 3.20 ± 0.16 for unripe to 4.88 ± 0.22 log sfu/g for ripened; and that of banana increased from 3.61 ± 0.19 for unripe to 5.43 ± 0.26 for ripened. Ripened plantain fingers without any ripening accelerator (control) had significantly (p < 0.05) higher values of crude protein 3.56 ± 0.06%, crude fat 0.42 ± 0.04%, total ash 2.74 ± 0.15 and carbohydrate 31.10 ± 0.20; but with significantly lower value of moisture 62.14 ± 0.07% when compared with treated plantain. The proximate composition trend of treated and banana fingers control is similar to that of treated and plantain control, except that higher moisture content of 75.11 ± 0.07% and lesser protein, crude fat, total ash and carbohydrate were obtained from treated and ripened banana control when the treatments were compared with that of plantain. The study concluded that plantain is more nutritious (mealy) than a banana; also, the ripening accelerators increased the microbial load and reduced the nutritional status of plantain and banana.Keywords: food nutrition, calcium carbide, rvingia gabonensis, newbouldia laevis, plantain, banana
Procedia PDF Downloads 324770 Biological Soil Crust Effects on Dust Control Around the Urmia Lake
Authors: Abbas Ahmadi, Nasser Aliasgharzad, Ali Asghar Jafarzadeh
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Nowadays, drying of the Urmia Lake as a largest saline lake in the world and emerging its saline bed from water has caused the risk of salty dune storms, which threats the health of human society and also plants and animal communities living in the region. Biological soil crusts (BSCs) as a dust stabilizer attracted the attention of Soil conservation experts in recent years. Although the presence of water by the impenetrable lake bed and endorheic basin can be an advantage to create BSCs, but the extraordinary of the lake bed salinity is a factor for prevention of its establishment in the region. Therefore, the present research work has been carried out to investigate the effects of inoculating the Cyanobacteria, algae and their combination to create BSCs for dust control. In this study, an algae attributed to Chlamydomonas sp and a cyanobacteria attributed to Anabaena sp isolated from the soils of Urmia Lake margin were used to create BSC in four soil samples which collected from 0-10 cm of the current margin (A), the previous bed (B), affected lands by lake (C) and Quomtappe sand dune (D). The main characteristics of the A, B and C soil samples are their highly salinity (their ECe are 108, 140 and 118 dS/m, respectively) and sodicity. Also, texture class of the soil A was loamy sand, and other two soils had clay textures. Soil D was Non-saline, but it was sodic with a sandy texture class. This study was conducted separately in each soil in a completely randomized design under four inoculation treatments of non-inoculated (T0), Algae (T1), cyanobacteria (T2) and equal mixture of algae and cyanobacteria (T3) with three replications. In the experiment, the soil was placed into wind tunnel trays, and a suspension containing microorganisms mixed with the trays surface soil. During the experiment, water was sprayed to the trays at the morning and evening of every day. After passing the incubation period (30 days), some characteristics of samples such as pH, EC, cold water extractable carbohydrate (CWEC), hot water extractable carbohydrate (HWEC), sulfuric acid extractable carbohydrate (SAEC), organic matter, crust thickness, penetration resistance, wind erosion threshold velocity and soil loss in the wind tunnel were measured, and Correlation between the measured characteristics was obtained through the SPSS software. Analysis of variance and so comparison between the means of treatments were analyzed with MSTATC software. In this research, Chlorophyll, an amount, was used as an indicator of the microorganism's population in the samples. Based on obtained results, the amount of Chlorophyll a in the T2 treatment of soil A and all treatments of soil D was significantly increased in comparison to the control and crust thickness showed increase in all treatments by microorganism’s inoculation. But effect of the treatments was significant in soils A and D. At all treatment’s inoculation of microorganisms in soil A caused to increase %46, %34 and %55 of the wind erosion threshold velocity in T1, T2 and T3 treatments in comparison to the control, respectively, and in soil D all treatments caused wind erosion threshold velocity became two times more than control. However, soil loss in the wind tunnel experiments was significant in T2 and T3 treatments of these soils and T1 treatment had no effect in reducing soil loss. Correlation between Chlorophyll a and salinity shows the important role of salinity in microbial growth prevention and formation of BSCs in the studied samples. In general, according to the obtained results, it can be concluded that salinity reduces the growth of microorganisms in saline soils of the region, and in soils with fine textures, salinity role in prevention of the microbial growth is clear. Also, using the mix of algae and cyanobacteria together caused the synergistic growth of them and consequently, better protection of the soil against wind erosion was provided.Keywords: wind erosion, algae, cyanobacteria, carbohydrate
Procedia PDF Downloads 65769 Synthesis, Characterization and Bioactivity of Methotrexate Conjugated Fluorescent Carbon Nanoparticles in vitro Model System Using Human Lung Carcinoma Cell Lines
Authors: Abdul Matin, Muhammad Ajmal, Uzma Yunus, Noaman-ul Haq, Hafiz M. Shohaib, Ambreen G. Muazzam
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Carbon nanoparticles (CNPs) have unique properties that are useful for the diagnosis and treatment of cancer due to their precise properties like small size (ideal for delivery within the body) stability in solvent and tunable surface chemistry for targeted delivery. Here, highly fluorescent, monodispersed and water-soluble CNPs were synthesized directly from a suitable carbohydrate source (glucose and sucrose) by one-step acid assisted ultrasonic treatment at 35 KHz for 4 hours. This method is green, simple, rapid and economical and can be used for large scale production and applications. The average particle sizes of CNPs are less than 10nm and they emit bright and colorful green-blue fluorescence under the irradiation of UV-light at 365nm. The CNPs were characterized by scanning electron microscopy, fluorescent spectrophotometry, Fourier transform infrared spectrophotometry, ultraviolet-visible spectrophotometry and TGA analysis. Fluorescent CNPs were used as fluorescent probe and nano-carriers for anticancer drug. Functionalized CNPs (with ethylene diamine) were attached with anticancer drug-Methotrexate. In vitro bioactivity and biocompatibility of CNPs-drug conjugates was evaluated by LDH assay and Sulforhodamine B assay using human lung carcinoma cell lines (H157). Our results reveled that CNPs showed biocompatibility and CNPs-anticancer drug conjugates have shown potent cytotoxic effects and high antitumor activities in lung cancer cell lines. CNPs are proved to be excellent substitute for conventional drug delivery cargo systems and anticancer therapeutics in vitro. Our future studies will be more focused on using the same nanoparticles in vivo model system.Keywords: carbon nanoparticles, carbon nanoparticles-methotrexate conjugates, human lung carcinoma cell lines, lactate dehydrogenase, methotrexate
Procedia PDF Downloads 306768 Estimation of the Acute Toxicity of Halogenated Phenols Using Quantum Chemistry Descriptors
Authors: Khadidja Bellifa, Sidi Mohamed Mekelleche
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Phenols and especially halogenated phenols represent a substantial part of the chemicals produced worldwide and are known as aquatic pollutants. Quantitative structure–toxicity relationship (QSTR) models are useful for understanding how chemical structure relates to the toxicity of chemicals. In the present study, the acute toxicities of 45 halogenated phenols to Tetrahymena Pyriformis are estimated using no cost semi-empirical quantum chemistry methods. QSTR models were established using the multiple linear regression technique and the predictive ability of the models was evaluated by the internal cross-validation, the Y-randomization and the external validation. Their structural chemical domain has been defined by the leverage approach. The results show that the best model is obtained with the AM1 method (R²= 0.91, R²CV= 0.90, SD= 0.20 for the training set and R²= 0.96, SD= 0.11 for the test set). Moreover, all the Tropsha’ criteria for a predictive QSTR model are verified.Keywords: halogenated phenols, toxicity mechanism, hydrophobicity, electrophilicity index, quantitative stucture-toxicity relationships
Procedia PDF Downloads 301