Search results for: compound semiconductors
395 Wireworms under the Sword of Damocles: Attraction to Maize Root Volatiles
Authors: Diana La Forgia, Jean Baptiste Thibord, François Verheggen
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Volatiles Organic Compound (VOCs) are one of the many features of defense used by plants in their eternal fight against pests. Their main role is to attract the natural enemies of the herbivores. But on another hand, they can be used by the same herbivores to locate plants while foraging. In an attempt to fill a gap of knowledge in a complex web of interactions, we focused on wireworms (Coleoptera:Elateridae). Wireworms whose larvae feed on roots are one of the most spread pests of valuable crops such as maize and potatoes, causing important economical damage. Little is known about the root compounds that are playing a role in the attraction of the larvae. In order to know more about these compounds, we compared four different maize varieties (Zea mays mays) that are known to have different levels of attraction, from weak to strong, for wireworms in fields. We tested the attraction of larvae in laboratory conditions in dual-choice olfactometer assays where they were offered all possible combinations of the four maize varieties. Contemporary, we collected the VOCs of each variety during 24h using a push-and-pull system. The collected samples were then analyzed by gas chromatography coupled with a mass spectrometer (GC-MS) to identify their molecular profiles. The choice of the larvae was dependent on the offered combination and some varieties were preferred to others. Differences were also observed in terms of quantitative and qualitative emissions of volatile profiles between the maize varieties. Our aim is to develop traps based on VOCs from maize roots to open a new frontier in wireworms management.Keywords: integrated pest management, maize roots, plant defense, volatile organic compounds, wireworms
Procedia PDF Downloads 156394 Antioxidant Face Mask from Purple Sweet Potato (Ipomea Batatas) with Oleum Cytrus
Authors: Lilis Kistriyani, Dine Olisvia, Lutfa Rahmawati
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Facial mask is an important part of every beauty treatment because it will give a smooth and gentle effect on the face. This research is done to make edible film that will be applied for face mask. The main ingredient in making this edible film is purple sweet potato powder with the addition of glycerol as plasticizer. One of the ingredients in purple sweet potato is a flavonoid compound. The purpose of this study was to determine the effect of increasing the amount of glycerol to flavonoids release and the effect on the physical properties and biological properties of edible film produced. The stages of this research are the making of edible film, then perform some analysis, among others, spectrophotometer UV-vis analysis to find out how many flavonoids can be released into facial skin, tensile strength and elongation of break analysis, biodegradability analysis, and microbiological analysis. The variation of edible film is the volume of glycerol that is 1 ml, 2 ml, 3 ml. The results of spectrophotometer UV-vis analysis showed that the most flavonoid release concentration is 20.33 ppm in the 2 ml glycerol variation. The best tensile strength value is 8,502 N, and the greatest elongation of break value is 14% in 1 ml glycerol variation. In the biodegradability test, the more volume of glycerol added the faster the edible film is degraded. The results of microbiological analysis showed that purple sweet potato extract has the ability to inhibit the growth of Propionibacterium acnes seen in the presence of inhibiting zone which is 18.9 mm.Keywords: face mask, edible film, plasticizer, flavonoid
Procedia PDF Downloads 176393 Steam Reforming of Acetic Acid over Microwave-Synthesized Ce0.75Zr0.25O2 Supported Ni Catalysts
Authors: Panumard Kaewmora, Thirasak Rirksomboon, Vissanu Meeyoo
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Due to the globally growing demands of petroleum fuel and fossil fuels, the scarcity or even depletion of fossil fuel sources could be inevitable. Alternatively, the utilization of renewable sources, such as biomass, has become attractive to the community. Biomass can be converted into bio-oil by fast pyrolysis. In water phase of bio-oil, acetic acid which is one of its main components can be converted to hydrogen with high selectivity over effective catalysts in steam reforming process. Steam reforming of acetic acid as model compound has been intensively investigated for hydrogen production using various metal oxide supported nickel catalysts and yet they seem to be rapidly deactivated depending on the support utilized. A catalyst support such as Ce1-xZrxO2 mixed oxide was proposed for alleviating this problem with the anticipation of enhancing hydrogen yield. However, catalyst preparation methods play a significant role in catalytic activity and performance of the catalysts. In this work, Ce0.75Zr0.25O2 mixed oxide solid solution support was prepared by urea hydrolysis using microwave as heat source. After that nickel metal was incorporated at 15 wt% by incipient wetness impregnation method. The catalysts were characterized by several techniques including BET, XRD, H2-TPR, XRF, SEM, and TEM as well as tested for the steam reforming of acetic acid at various operating conditions. Preliminary results showed that a hydrogen yield of ca. 32% with a relatively high acetic conversion was attained at 650°C.Keywords: acetic acid, steam reforming, microwave, nickel, ceria, zirconia
Procedia PDF Downloads 175392 Evaluation of Antioxidants in Medicinal plant Limoniastrum guyonianum
Authors: Assia Belfar, Mohamed Hadjadj, Messaouda Dakmouche, Zineb Ghiaba
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Introduction: This study aims to phytochemical screening; Extracting the active compounds and estimate the effectiveness of antioxidant in Medicinal plants desert Limoniastrum guyonianum (Zeïta) from South Algeria. Methods: Total phenolic content and total flavonoid content using Folin-Ciocalteu and aluminum chloride colorimetric methods, respectively. The total antioxidant capacity was estimated by the following methods: DPPH (1.1-diphenyl-2-picrylhydrazyl radical) and reducing power assay. Results: Phytochemical screening of the plant part reveals the presence of phenols, saponins, flavonoids and tannins. While alkaloids and Terpenoids were absent. The acetonic extract of L. guyonianum was extracted successively with ethyl acetate and butanol. Extraction of yield varied widely in the L. guyonianum ranging from (0.9425 %to 11.131%). The total phenolic content ranged from 53.33 mg GAE/g DW to 672.79 mg GAE/g DW. The total flavonoid concentrations varied from 5.45 to 21.71 mg/100g. IC50 values ranged from 0.02 ± 0.0004 to 0.13 ± 0.002 mg/ml. All extracts showed very good activity of ferric reducing power, the higher power was in butanol fraction (23.91 mM) more effective than BHA, BHT and VC. Conclusions: Demonstrated this study that the acetonic extract of L. guyonianum contain a considerable quantity of phenolic compounds and possess a good antioxidant activity. Can be used as an easily accessible source of Natural Antioxidants and as a possible food supplement and in the pharmaceutical industry.Keywords: limoniastrum guyonianum, phenolics compounds, flavonoid compound, antioxidant activity
Procedia PDF Downloads 348391 Anti-inflammatory and Antioxidant Activity of Heliotropium indicum Linn. Used for Cancer Patients Treatment
Authors: Jitpisute Chunthorng-Orn, Thana Juckmeta, Onmanee Prajuabjinda, Arunporn Itharat
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Inflammation and oxidative stress work together to produce symptoms in cancer patients. The whole part of it is used as a preparation to treat cancer patients in Khampramong temple which has been a place of treatment and palliative care for cancer patients since 2005. Thus, the objective of this study was to investigate anti-inflammatory and antioxidant activities of Heliotropium indicum extracts. Dried plant materials were extracted in a similar manner to those practiced by the Khampramong Temple i.e. maceration in 95% ethanol and boiling in water. For anti-inflammation activity, both extracts were tested for suppression of nitric oxide (NO) production in LPS-induced RAW 264.7 cells. They were also tested for antioxidant activity by DPPH radical scavenging assay. This study found that the ethanolic extract of Heliotropium indicum exhibited higher inhibitory activity of NO release than Indomethacin as a positive control (IC50 value of 24.17±2.12 and 34.67±6.23 μg/mL, respectively). For DPPH radical scavenging assay, the ethanolic extract also exhibited antioxidant activity but less than BHT as a antioxidant compound (EC50 values = 28.91±4.26 and 13.08±0.29 μg/mL, respectively). In contrast, its water extract had no inhibitory activity on NO release (IC50 > 100 μg/mL) and no inhibitory activity on DPPH radicals (EC50 values > 100 μg/mL). The results showed correlation between anti-inflammation and antioxidant activity and these results also support using this plant to treat cancer patients.Keywords: Heliotropium indicum, RAW 264.7, DPPH, Khampramong Temple
Procedia PDF Downloads 541390 Using Predictive Analytics to Identify First-Year Engineering Students at Risk of Failing
Authors: Beng Yew Low, Cher Liang Cha, Cheng Yong Teoh
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Due to a lack of continual assessment or grade related data, identifying first-year engineering students in a polytechnic education at risk of failing is challenging. Our experience over the years tells us that there is no strong correlation between having good entry grades in Mathematics and the Sciences and excelling in hardcore engineering subjects. Hence, identifying students at risk of failure cannot be on the basis of entry grades in Mathematics and the Sciences alone. These factors compound the difficulty of early identification and intervention. This paper describes the development of a predictive analytics model in the early detection of students at risk of failing and evaluates its effectiveness. Data from continual assessments conducted in term one, supplemented by data of student psychological profiles such as interests and study habits, were used. Three classification techniques, namely Logistic Regression, K Nearest Neighbour, and Random Forest, were used in our predictive model. Based on our findings, Random Forest was determined to be the strongest predictor with an Area Under the Curve (AUC) value of 0.994. Correspondingly, the Accuracy, Precision, Recall, and F-Score were also highest among these three classifiers. Using this Random Forest Classification technique, students at risk of failure could be identified at the end of term one. They could then be assigned to a Learning Support Programme at the beginning of term two. This paper gathers the results of our findings. It also proposes further improvements that can be made to the model.Keywords: continual assessment, predictive analytics, random forest, student psychological profile
Procedia PDF Downloads 136389 Exploring Spin Reorientation Transition and Berry Curvature Driven Anomalous Hall Effect in Quasi-2D vdW Ferromagnet Fe4GeTe2
Authors: Satyabrata Bera, Mintu Mondal
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Two-dimensional (2D) ferromagnetic materials have garnered significant attention due to their potential to host intriguing scientific phenomena such as the anomalous Hall effect, anomalous Nernst effect, and high transport spin polarization. This study focuses on the investigation of air-stable van der Waals(vdW) ferromagnets, FeGeTe₂ (FₙGT with n = 3, 4, and 5). Particular emphasis is placed on the Fe4GeTe2 (F4GT) compound, which exhibits a complex and fascinating magnetic behavior characterized by two distinct transitions: (i) paramagnetic (PM) to ferromagnetic (FM) around T C ∼ 270 K, and (ii) another spins reorientation transition (SRT) at T SRT ∼ 100 K . Scaling analysis of magnetocaloric effect confirms the second-order character of the ferromagnetic transition, while the same analysis at T SRT suggests that SRT is first-order phase transition. Moreover, the F4GT exhibits a large anomalous Hall conductivity (AHC), ∼ 490 S/cm at 2 K . The near-quadratic behavior of the anomalous Hall resistivity with the longitudinal resistivity suggests that a dominant AHC contribution arises from an intrinsic Berry curvature (BC) mechanism. Electronic structure calculations reveal a significant BC resulting from SOC-induced gapped nodal lines around the Fermi level, thereby giving rise to large AHC. Additionally, we reported exceptionally large anomalous Hall angle (≃ 10.6%) and Hall factor (≃ 0.22 V −1 ) values, the largest observed within this vdW family. The findings presented here, provide valuable insights into the fascinating magnetic and transport properties of 2D ferromagnetic materials, in particular, FₙGT family.Keywords: 2D vdW ferromagnet, spin reorientation transition, anomalous hall effect, berry curvature
Procedia PDF Downloads 86388 Radioprotective Effects of Selenium and Vitamin-E against 6Mv X-Rays in Human Volunteers Blood Lymphocytes by Micronuclei Assay
Authors: Vahid Changizi, Aram Rostami, Akbar Mosavi
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Purpose of study: Critical macromolecules of cells such as DNA are in exposure to damage of free radicals that induced from interaction of ionizing radiation with biological systems. Selenium and vitamin-E are natural compound that has been shown to be a direct free radical scavenger. The aim of this study was to investigate the in vivo/in vitro radioprotective effect of selenium and vitamin-E separately and synergistically against genotoxicity induced by 6MV x-rays irradiation in cultured blood lymphocytes from 15 human volunteers. Methods: Fifteen volunteers were divided in three groups include A, B and C. These groups were given slenium(800 IU), vitamin-E(100 mg) and selenium(400 IU) + vitamin-E(50 mg), respectively. Peripheral blood samples were collected from each group before(0 hr) and 1, 2 and 3 hr after selenium and vitamin-E administration (separately and synergistically). Then the blood samples were irradiated to 200 cGy of 6 Mv x-rays. After that, lymphocyte samples were cultured with mitogenic stimulation to determine the chromosomal aberrations wih micronucleus assay in cytokinesis-blocked binucleated cells. Results: The lymphocytes in the blood samples collected at 1 hr after ingestion selenium and vitamin-E, exposed in vitro to x-rays exhibited a significant decrease in the incidence of micronuclei, compared with control group at 0 hr. The maximum protection and decrease in frequency of micronuclei(50%) was observed at 1 hr after administration of selenium and vitamin-E synergistically. Conclusion: The data suggest that ingestion of selenium and vitamin-E as a radioprotector substances before exposures may reduce genetic damage caused by x-rays irradiation.Keywords: x-rays, selenium, vitamin-e, lymphocyte, micronuclei
Procedia PDF Downloads 267387 Stimulation of Stevioside Accumulation on Stevia rebaudiana (Bertoni) Shoot Culture Induced with Red LED Light in TIS RITA® Bioreactor System
Authors: Vincent Alexander, Rizkita Esyanti
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Leaves of Stevia rebaudiana contain steviol glycoside which mainly comprise of stevioside, a natural sweetener compound that is 100-300 times sweeter than sucrose. Current cultivation method of Stevia rebaudiana in Indonesia has yet to reach its optimum efficiency and productivity to produce stevioside as a safe sugar substitute sweetener for people with diabetes. An alternative method that is not limited by environmental factor is in vitro temporary immersion system (TIS) culture method using recipient for automated immersion (RITA®) bioreactor. The aim of this research was to evaluate the effect of red LED light induction towards shoot growth and stevioside accumulation in TIS RITA® bioreactor system, as an endeavour to increase the secondary metabolite synthesis. The result showed that the stevioside accumulation in TIS RITA® bioreactor system induced with red LED light for one hour during night was higher than that in TIS RITA® bioreactor system without red LED light induction, i.e. 71.04 ± 5.36 μg/g and 42.92 ± 5.40 μg/g respectively. Biomass growth rate reached as high as 0.072 ± 0.015/day for red LED light induced TIS RITA® bioreactor system, whereas TIS RITA® bioreactor system without induction was only 0.046 ± 0.003/day. Productivity of Stevia rebaudiana shoots induced with red LED light was 0.065 g/L medium/day, whilst shoots without any induction was 0.041 g/L medium/day. Sucrose, salt, and inorganic consumption in both bioreactor media increased as biomass increased. It can be concluded that Stevia rebaudiana shoot in TIS RITA® bioreactor induced with red LED light produces biomass and accumulates higher stevioside concentration, in comparison to bioreactor without any light induction.Keywords: LED, Stevia rebaudiana, Stevioside, TIS RITA
Procedia PDF Downloads 372386 Phytochemical Screening and Identification of Anti-Biological Activity Properties of Pelargonium graveolens
Authors: Anupalli Roja Rani, Saraswathi Jaggali
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Rose-scented geranium (Pelargonium graveolens L’Hér.) is an erect, much-branched shrub. It is indigenous to various parts of southern Africa, and it is often called Geranium. Pelargonium species are widely used by traditional healers in the areas of Southern Africa by Sotho, Xhosa, Khoi-San and Zulus for its curative and palliative effects in the treatment of diarrhea, dysentery, fever, respiratory tract infections, liver complaints, wounds, gastroenteritis, haemorrhage, kidney and bladder disorders. We have used Plant materials for extracting active compounds from analytical grades of solvents methanol, ethyl acetate, chloroform and water by a soxhlet apparatus. The phytochemical screening reveals that extracts of Pelargonium graveolens contains alkaloids, glycosides, steroids, tannins, saponins and phenols in ethyl acetate solvent. The antioxidant activity was determined using 1, 1-diphenyl-2-picrylhydrazyl (DPPH) bleaching method and the total phenolic content in the extracts was determined by the Folin–Ciocalteu method. Due to the presence of different phytochemical compounds in Pelargonium the anti-microbial activity against different micro-organisms like E.coli, Streptococcus, Klebsiella and Bacillus. Fractionation of plant extract was performed by column chromatography and was confirmed with HPLC analysis, NMR and FTIR spectroscopy for the compound identification in different organic solvent extracts.Keywords: Pelargonium graveolens L’Hér, DPPH, micro-organisms, HPLC analysis, NMR, FTIR spectroscopy
Procedia PDF Downloads 503385 Combined Synchrotron Radiography and Diffraction for in Situ Study of Reactive Infiltration of Aluminum into Iron Porous Preform
Authors: S. Djaziri, F. Sket, A. Hynowska, S. Milenkovic
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The use of Fe-Al based intermetallics as an alternative to Cr/Ni based stainless steels is very promising for industrial applications that use critical raw materials parts under extreme conditions. However, the development of advanced Fe-Al based intermetallics with appropriate mechanical properties presents several challenges that involve appropriate processing and microstructure control. A processing strategy is being developed which aims at producing a net-shape porous Fe-based preform that is infiltrated with molten Al or Al-alloy. In the present work, porous Fe-based preforms produced by two different methods (selective laser melting (SLM) and Kochanek-process (KE)) are studied during infiltration with molten aluminum. In the objective to elucidate the mechanisms underlying the formation of Fe-Al intermetallic phases during infiltration, an in-house furnace has been designed for in situ observation of infiltration at synchrotron facilities combining x-ray radiography (XR) and x-ray diffraction (XRD) techniques. The feasibility of this approach has been demonstrated, and information about the melt flow front propagation has been obtained. In addition, reactive infiltration has been achieved where a bi-phased intermetallic layer has been identified to be formed between the solid Fe and liquid Al. In particular, a tongue-like Fe₂Al₅ phase adhering to the Fe and a needle-like Fe₄Al₁₃ phase adhering to the Al were observed. The growth of the intermetallic compound was found to be dependent on the temperature gradient present along the preform as well as on the reaction time which will be discussed in view of the different obtained results.Keywords: combined synchrotron radiography and diffraction, Fe-Al intermetallic compounds, in-situ molten Al infiltration, porous solid Fe preforms
Procedia PDF Downloads 226384 In silico Designing and Insight into Antimalarial Potential of Chalcone-Quinolinylpyrazole Hybrids by Preclinical Study in Mice
Authors: Deepika Saini, Sandeep Jain, Ajay Kumar
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The quinoline scaffold is one of the most widely studied in the discovery of derivatives with various heterocyclic moieties due to its potential antimalarial activities. In the present study, a chalcone series of quinoline derivatives clubbed with pyrazole were synthesized to evaluate their antimalarial property by in vitro schizont maturation inhibition assay against both chloroquine sensitive, 3D7 and chloroquine resistant, RKL9 strain of Plasmodium falciparum. Further, top five compounds were studied for in vivo preclinical study for antimalarial potential against P. berghei in Swiss albino mice. To understand the mechanism of synthesized analogues, they were screened computationally by molecular docking techniques. Compounds were docked into the active site of a protein receptor, Plasmodium falciparum Cysteine Protease Falcipain-2. The compounds were successfully synthesized, and structural confirmation was performed by FTIR, 1H-NMR, mass spectrometry and elemental analysis. In vitro study suggested that the compounds 5b, 5g, 5l, 5s and 5u possessed best antimalarial activity and further tested for in vivo screening. Compound 5u (CH₃ on both rings) with EC₅₀ 0.313 & 0.801 µg/ml against CQ-S & CQ-R strains of P. falciparum respectively and 78.01% suppression of parasitemia. The molecular docking studies of the compounds helped in understanding the mechanism of action against falcipain-2. The present study reveals the binding signatures of the synthesized ligands within the active site of the protein, and it explains the results from in vitro study in their EC₅₀ values and percentage parasitemia.Keywords: antimalarial activity, chalcone, docking, quinoline
Procedia PDF Downloads 409383 Nematicidal Activity of the Cell Extract from Penicillium Sp EU0013 and Its Metabolite Profile Using High Performance Liquid Chromatograpy
Authors: Zafar Iqbal, Sana Irshad Khan
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Organic extract from newly isolated plant growth promoting fungus (PGPF) Penicillium sp EU0013 was subjected to bioassays including anti fungal (disc diffusion) cytotoxicity (brine shrimp lethality), herbicidal (Lemna minor) and nematicidal activities. Metabolite profile of the extract was also assessed using HPLC analysis with the aim to identify bioactive natural products in the extract as new drug candidate(s). The extract showed anti fungal potential against tested fungal pathogens. Growth of the Wilt pathogen Fusarium oxyosproum was inhibited up to 63% when compared to negative reference. Activity against brine shrimps was weak and mortality up to 10% was observed at concentration of 200 µg. mL-1. The extract exhibited no toxicity against Lemna minor frond at 200 µg. mL-1. Nematicidal activity was observed very potent against root knot nematode and LC50 value was calculated as 52.5 ug. mL-1 using probit analysis. Methodically assessment of metabolites profile by HPLC showed the presence of kojic acid (Rt 1.4 min) and aflatoxin B1 (Rt 5.9 min) in the mycellial extract as compared with standards. The major unidentified metabolite was eluted at Rt 8.6 along with other minor peaks. The observed high toxicity against root knot nematode was attributed to the unidentified compounds that make fungal extract worthy of further exploration for isolation and structural characterization studies for development of future commercial nematicidal compound(s).Keywords: penicillium, nematicidal activity, metabolites, HPLC
Procedia PDF Downloads 447382 Photocatalysis with Fe/Ti-Pillared Clays for the Oxofunctionalization of Alkylaromatics by O2
Authors: Houria Rezala, Jose Luis Valverde, Amaya Romero, Alessandra Molinari, Andrea Maldotti
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A pillared montmorillonite containing iron doped titania (Fe/Ti-PILC) has been prepared from a natural clay. This material has been characterized by X-ray diffraction, nitrogen adsorption, temperature programmed desorption of ammonia, inductively coupled plasma atomic emission spectroscopy, atomic absorption, and diffuse reflectance UV-VIS spectroscopy. The layer structure of Fe/Ti-PILC resulted to be ordered with an insertion of pillars, which caused a slight increase in the basal spacing of the clay. Its specific surface area was about three times larger than that of the parent Na-montmorillonite due principally to the creation of a remarkable microporous network. The doped material was a robust photocatalyst able to oxidize liquid alkyl aromatics to the corresponding carbonylic derivatives, using O2 as the oxidizing species, at mild pressure and temperature conditions. Accumulation of valuable carbonylic derivatives was possible since their over-oxidation to carbon dioxide was negligible. Fe/Ti-PILC was able to discriminate between toluene and cyclohexane in favor of the aromatic compound with an efficiency that is about three times higher than that of titanium pillared clays (Ti-PILC). It is likely that the addition of iron favored the formation of new acid sites able to interact with the aromatic substrate. Iron doping caused a significant TiO2 visible light-induced activity (wavelength > 400 nm) with only minor negative effects on its performance under UV-light irradiation (wavelength > 290 nm).Keywords: alkyl aromatics oxidation, heterogeneous photocatalysis, iron doping, pillared clays
Procedia PDF Downloads 451381 The Evaluation of Antioxidant Activity of Aloe Vera (Aloe barbadensis miller)
Authors: R. A. Akande, M. L. Mnisi
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Introduction: Aloe vera (Aloe barbadensis miller) flowers are carried in a large candelabra-like flower-head. Aloe barbadensis miller has been known as a traditional herbal medicine for the treatment of many diseases and sicknesses mainly for skin conditions such as sunburns, cold sores and frostbite. It is also used as a fresh food preservative. The main objective of this study is to determine the antioxidant activity of Aloe barbadensis miller. Methodology: The plant material (3g) was separately extracted with 30 mL of solvent with varying polarities (methanol and ethyl acetate)(technical grade, Merck) in 50ml polyester centrifuge tubes. The tubes was be shaken for 30 minutes on a linear shaker and left over night. The supernatant was filtered using a Whitman No. 1 filter paper before being transferred into pre-weighed glass containers. The solvent was allowed to evaporate under a fan in a room to quantify extraction efficacy. The, tin layer chromatography(TLC) plates were prepared and Pasteur pipette was used for spotting each extractant (methanol and ethyl acetate) on the TLC plates and the plate was developed in saturated TLC tank .and dipped in vanillin sulphuric acid mixture and heated at 110 to detect separate compound .and dipped in DDPH in methanol to detect antioxidant. Expected contribution to knowledge: It was observed that different compounds which interact differently with different solvent such as methanol, ethyl acetate having difference polarities were observed. The yellow spots also observed from the plate dipped in DDPH indicate that Aloe barbadensis miller has antioxidant.Keywords: antioxidant activity, Aloe barbadensis miller, tin layer chromatography, DDPH
Procedia PDF Downloads 449380 Modified Acetamidobenzoxazolone Based Biomarker for Translocator Protein Mapping during Neuroinflammation
Authors: Anjani Kumar Tiwari, Neelam Kumari, Anil Mishra
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The 18-kDa translocator protein (TSPO) previously called as peripheral benzodiazepine receptor, is proven biomarker for variety of neuroinflammation. TSPO is tryptophane rich five transmembranal protein found on outer mitochondrial membrane of steroid synthesising and immunomodulatory cells. In case of neuronal damage or inflammation the expression level of TSPO get upregulated as an immunomodulatory response. By utilizing Benzoxazolone as a basic scaffold, series of TSPO ligands have been designed followed by their screening through in silico studies. Synthesis has been planned by employing convergent methodology in six high yielding steps. For the synthesized ligands the ‘in vitro’ assay was performed to determine the binding affinity in term of Ki. On ischemic rat brain, autoradiography studies were also carried to check the specificity and affinity of the designed radiolabelled ligand for TSPO.Screening was performed on the basis of GScore of CADD based schrodinger software. All the modified and better prospective compound were successfully carried out and characterized by spectroscopic techniques (FTIR, NMR and HRMS). In vitro binding assay showed best binding affinity Ki = 6.1+ 0.3 for TSPO over central benzodiazepine receptor (CBR) Ki > 200. ARG studies indicated higher uptake of two analogues on the lesion side compared with that on the non-lesion side of ischemic rat brains. Displacement experiments with unlabelled ligand had minimized the difference in uptake between the two sides which indicates the specificity of the ligand towards TSPO receptor.Keywords: TSPO, PET, imaging, Acetamidobenzoxazolone
Procedia PDF Downloads 143379 In vitro Antioxidant Activity of Caesalpinia sappan Extract
Authors: Monthon Tangjitmungman
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Numerous diseases have been linked to oxidative stress, in which a disproportion of free radicals in the body leads to tissue or cell damage. Polyphenols are the most abundant antioxidants found in plants, and they are highly effective at scavenging oxidative free radicals. Due to the presence of phenolic compounds in Caesalpinia sappan has been discovered to have antioxidant activity. It has several health benefits, the most important of which is preventing cardiovascular and cancer diseases. This study aimed to determine the phenolic content and antioxidant activity of C. sappan extract using a variety of antioxidant assays. The extract of C. sappan was made using a mixture of solvents (ethyl alcohol: water in ratio 8:2). The total phenolic content of C. sappan extract was determined and expressed as gallic acid equivalents using the Folin-Cioucalteu method (GAE). The antioxidant activity of C. sappan extract was assessed using the 2, 2-diphenyl-1-picrylhydrazyl (DPPH) free radical scavenging assay and the ABTS radical scavenging capacity assay. An association was found between antioxidant activity and total phenol content. The antioxidant activity of C. sappan extract was also determined by DPPH and ABTS assays. The IC50 values for C. sappan extract from DPPH and ABTS assays were 54.48 μg/mL ± 0.545 and 25.46 μg/mL ± 0.790, respectively, in the DPPH assay. In the DPPH assay, vitamin C was used as a positive control, whereas Trolox was used as a positive control in the ABTS assay. In conclusion, C. sappan extract contains a high level of total phenolics and exhibits significant antioxidant activity. Nevertheless, more research should be done on the antioxidant activity, such as SOD and ROS scavenging assays and in vivo experiments, to determine whether the compound has antioxidant activity.Keywords: ABTS assay, antioxidant activity, Caesalpinia sappan, DPPH assays, total phenolic content
Procedia PDF Downloads 384378 Fluorescent Ph-Sensing Bandage for Point-of-Care Wound Diagnostics
Authors: Cherifi Katia, Al-Hawat Marie-Lynn, Tricou Leo-Paul, Lamontagne Stephanie, Tran Minh, Ngu Amy Ching Yie, Manrique Gabriela, Guirguis Natalie, Machuca Parra Arturo Israel, Matoori Simon
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Diabetic foot ulcers (DFUs) are a serious and prevalent complication of diabetes. Current diagnostic options are limited to macroscopic wound analysis such as wound size, depth, and infection. Molecular diagnostics promise to improve DFU diagnosis, staging, and assessment of treatment response. Here, we developed a rapid and easy-to-use fluorescent pH-sensing bandage for wound diagnostics. In a fluorescent dye screen, we identified pyranine as the lead compound due to its suitable pH-sensing properties in the clinically relevant pH range of 6 to 9. To minimize the release of this dye into the wound bed, we screened a library of ionic microparticles and found a strong adhesion of the anionic dye to a cationic polymeric microparticle. These dye-loaded microparticles showed a strong fluorescence response in the clinically relevant pH range of 6 to 9 and a dye release below 1% after one day in biological media. The dye-loaded microparticles were subsequently encapsulated in a calcium alginate hydrogel to minimize the interaction of the microparticles with the wound tissue. This pH-sensing diagnostic wound dressing was tested on full-thickness dorsal wounds of mice, and a linear fluorescence response (R2 = 0.9909) to clinically relevant pH values was observed. These findings encourage further development of this pH-sensing system for molecular diagnostics in DFUs.Keywords: wound ph, fluorescence, diagnostics, diabetic foot ulcer, wound healing, chronic wounds, diabetes
Procedia PDF Downloads 87377 Effect of Iron Fortification on the Antibacterial Activity of Synbiotic Fermented Milk
Authors: Siti Helmyati, Euis Nurdiyawati, Joko Susilo, Endri Yuliati, Siti Fadhilatun Nashriyah, Kurnia Widyastuti
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Background: Iron fortification is one of the most effective and sustainable strategies to overcome anemia. It contradictively, has negative effect on gut microbiota balance. Pathogenic bacteria required iron for their growth. The iron source have greatly affect iron absorption in the intestine. Probiotic can inhibit the growth of pathogen. Lactobacillus plantarum Dad 13, Indonesian local isolate provides many benefits for health while fructo-oligosaccharides (FOS) provides selective substrates for probiotics’ growth. Objective: To determine the effect of iron fortification (NaFeEDTA and FeSO4) on antibacterial activity of synbiotic fermented milk. Methods: The antibacterial activity test was performed using the disc diffusion method. Paper discs were soaked in three kinds of synbiotic fermented milk, which are: 1) fortified with NaFeEDTA, 2) FeSO4 and 3) control. Escherichia coli was inoculated on nutrient agar medium. The ability of inhibition was shown by the formation of clear zone around the paper disc and measured in diameter (mm). Results: Synbiotic fermented milk fortified with iron (either NaFeEDTA or FeSO4) had antibacterial activity against Escherichia coli with diameter of clear zone were 6.53 mm and 12.3 mm, respectively (p<0.05). Compared to control (10.73 mm), synbiotic fermented milk fortified with FeSO4 had similar antibacterial activity (p>0.05). Conclusions: In vitro, synbiotic fermented milk fortified with NaFeEDTA and FeSO4 had different antibacterial activity against Escherichia coli. Iron fortification compound affected the antibacterial activity of synbiotic fermented milk.Keywords: lactobacillus plantarum Dad 13, FOS, NaFeEDTA, FeSO4, antibacterial activity
Procedia PDF Downloads 555376 Slow and Controlled Release Fertilizer Technology via Application of Plant-available Inorganic Coatings
Authors: Eugene Rybin
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Reduction of nutrient losses when using mineral fertilizers is a very important and urgent challenge, which is of both economic and environmental significance. This paper shows the production of slow- and controlled release fertilizers through application of inorganic coatings, which make the released nutrients plant-available. The method of production of coated fertilizers with inorganic cover material is an alternative to other methods where polymer coatings are used. The method is based on spraying an aqueous slurry onto the surface of granules with simultaneous drying in drums under certain conditions and subsequent cooling of granules. This method of production of slow- and controlled-release fertilizers is more ecofriendly compared with others because inorganic materials are used to create a membrane. That is why the coating material is definitely biodegradable. There is also shown the effect of these coatings on the properties of fertilizers, as well as on the agrochemical efficiency and nutrient efficiency/ availability to the plants. The agrochemical tests have proved the increase of nutrient efficiency for every nutrient in compound fertilizers (NPK, NPS) for 3 consecutive years by 10-20 % and by 25-28% for urea, as well as an increase in crop yield, by 10-15% in general, and its quality. Moreover, the decrease in caking by almost 70% was proven as well as slowing down the release rate of nutrients from fertilizers. Control of the release rate was achieved by regulation of thickness and contents of coating materials. All of those characteristics were researched according to the standard-used methods. The performed research has developed the fertilizer technology of slow- and controlled release of nutrients through applying of plant-available inorganic coatings. It leads to a better synchronization of nutrient release rate and plants needs, as well as reduces the harmful effects on the environment from the fertilizers applied.Keywords: controlled release, fertilizers, nutrients, plant-available coatings
Procedia PDF Downloads 97375 Thermodynamic and Spectroscopic Investigation of Binary 2,2-Dimethyl-1-Propanol+ CO₂ Gas Hydrates
Authors: Seokyoon Moon, Yun-Ho Ahn, Heejoong Kim, Sujin Hong, Yunseok Lee, Youngjune Park
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Gas hydrate is a non-stoichiometric crystalline compound consisting of host water-framework and low molecular weight guest molecules. Small gaseous molecules such as CH₄, CO₂, and N₂ can be captured in the host water framework lattices of the gas hydrate with specific temperature and pressure conditions. The three well-known crystal structures of structure I (sI), structure II (sII), and structure H (sH) are determined by the size and shape of guest molecules. In this study, we measured the phase equilibria of binary (2,2-dimethyl-1-propanol + CO₂, CH₄, N₂) hydrates to explore their fundamental thermodynamic characteristics. We identified the structure of the binary gas hydrate by employing synchrotron high-resolution powder diffraction (HRPD), and the guest distributions in the lattice of gas hydrate were investigated via dispersive Raman and ¹³C solid-state nuclear magnetic resonance (NMR) spectroscopies. The end-to-end distance of 2,2-dimethyl-1-propanol was calculated to be 7.76 Å, which seems difficult to be enclathrated in large cages of sI or sII. However, due to the flexibility of the host water framework, binary hydrates of sI or sII types can be formed with the help of small gas molecule. Also, the synchrotron HRPD patterns revealed that the binary hydrate structure highly depends on the type of help gases; a cubic Fd3m sII hydrate was formed with CH₄ or N₂, and a cubic Pm3n sI hydrate was formed with CO₂. Interestingly, dispersive Raman and ¹³C NMR spectra showed that the unique tuning phenomenon occurred in binary (2,2-dimethyl-1-propanol + CO₂) hydrate. By optimizing the composition of NPA, we can achieve both thermodynamic stability and high CO₂ storage capacity for the practical application to CO₂ capture.Keywords: clathrate, gas hydrate, neopentyl alcohol, CO₂, tuning phenomenon
Procedia PDF Downloads 240374 Thiazolo [5,4-d] Thiazole Based Polymers and Investigation of Optical Properties for Electronic Applications
Authors: Zeynep Dikmen, Vural Bütün
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Electron donor or acceptor capability to participate in electron conjugation is the requirement for an electroactive material. Conjugated molecules and polymers bearing heterocyclic units have potential as optically electroactive materials. Thiazolo thiazole based compounds have attention for last two decades, because they have attractive electronic and optical properties, these compounds are useful for electronic application areas such as dye sentisized solar cells (DSSCs), organic light emitting diodes (OLEDs) and field effect transistors (FETs). Thiazolo[5,4-d]thiazole is bicyclic aromatic structure contains N and S atoms which act as electron donor. A new electron accepting or donating group bound to thiazolo [5,4-d] thiazole fused ring can change the electronic, spectroscopic, stability and dyeing properties of the new material. Polyphenylene(thiazolo [5,4-d] thiazole) (p-PhTT) compound was synthesized via condensation reaction of terephthalaldehyde with dithiooxamide. The chemical structure was determined with solid state 13C NMR spectroscopy. Optical properties (i.e. absorbance and band gap) was determined via solid UV-vis spectroscopy. The insoluble polymer was quarternized with 4-vinylbenzyl chloride (VBC). Colorless VBC changed into a yellow liquid. AgNO3 complex were prepared and optical properties were investigated with UV-Vis, fluorescence spectroscopy and X-ray spectroscopy and cyclic voltammetry studies were examined in this research. This structure exhibits good absorbance and fluorescence in UV-vis region. Synthesis scheme of PyTT and preparation of metal complexes are given. PyTT has absorbance at ~360 nm and fluorescence at ~420 nm.Keywords: thiazolo thiazole, quarternized polymers, polymeric ligands, Ag complexes
Procedia PDF Downloads 265373 Short-Range and Long-Range Ferrimagnetic Order in Fe(Te₁.₅Se₀.₅)O₅Cl
Authors: E. S. Kozlyakova, A. A. Eliseev, A. V. Moskin, A. Y. Akhrorov, P. S. Berdonosov, V. A. Dolgikh, K. N. Denisova, P. Lemmens, B. Rahaman, S. Das, T. Saha-Dasgupta, A. N. Vasiliev, O. S. Volkova
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Considerable attention has been paid recently to FeTe₂O₅Cl due to reduced dimensionality and frustration in the magnetic subsystem, succession of phase transitions, and multiferroicity. The efforts to grow its selenite sibling resulted in mixed halide compound, Fe(Te₁.₅Se₀.₅)O₅Cl, which was found crystallizing in a new structural type and possessing properties drastically different from those of a parent system. Hereby we report the studies of magnetization M and specific heat Cₚ, combined with Raman spectroscopy and density functional theory calculations in Fe(Te₁.₅Se₀.₅)O₅Cl. Its magnetic subsystem features weakly coupled Fe³⁺ - Fe³⁺ dimers showing the regime of short-range correlations at TM ~ 70 K and long-range order at TN = 22 K. In a magnetically ordered state, sizable spin-orbital interactions lead to a small canting of Fe³⁺ moments. The density functional theory calculations of leading exchange interactions were found in agreement with measurements of thermodynamic properties and Raman spectroscopy. Besides, because of the relatively large magnetic moment of the Fe³⁺ ion, we found that magnetic dipole-dipole interactions contribute significantly to experimentally observed orientation of magnetization easy axis in ac-plane. As a conclusion, we suggest a model of magnetic subsystem in magnetically ordered state of Fe(Te₁.₅Se₀.₅)O₅Cl based on a model of interacting dimers.Keywords: dipole-dipole interactions, low dimensional magnetism, selenite, spin canting
Procedia PDF Downloads 167372 The Synthesis and Analysis of Two Long Lasting Phosphorescent Compounds: SrAl2O4: Eu2+, Dy3+
Authors: Ghayah Alsaleem
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This research project focussed on specific compounds, whereas a literature review was completed on the broader subject of long-lasting phosphorescence. For the review and subsequent laboratory work, long lasting phosphorescence compounds were defined as materials that have an afterglow decay time greater than a few minutes. The decay time is defined as the time between the end of excitation and the moment the light intensity drops below 0.32mcd/m2. This definition is widely used in industry and in most research studies. The experimental work focused on known long-lasting phosphorescence compounds – strontium aluminate (SrAl2O4: Eu2+, Dy3+). At first, preparation was similar to literary methods. Temperature, dopant levels and mixing methods were then varied in order to expose their effects on long-lasting phosphorescence. The effect of temperature was investigated for SrAl2O4: Eu2+, Dy3+, and resulted in the discovery that 1350°C was the only temperature that the compound could be heated to in the Differential scanning calorimetry (DSC) in order to achieve any phosphorescence. However, no temperatures above 1350°C were investigated. The variation of mixing method and co-dopant level in the strontium aluminate compounds resulted in the finding that the dry mixing method using a Turbula mixer resulted in the longest afterglow. It was also found that an increase of europium inclusion, from 1mol% to 2mol% in these compounds, increased the brightest of the phosphorescence. As this increased batch was mixed using sonication, the phosphorescent time was actually reduced which produced green long-lasting phosphorescence for up to 20 minutes following 30 minutes excitation and 50 minutes when the europium content was doubled and mixed using sonication.Keywords: long lasting, phosphorescence, excitation, europium
Procedia PDF Downloads 181371 Preparation and Flame-Retardant Properties of Epoxy Resins Containing Organophosphorus Compounds
Authors: Tachita Vlad-Bubulac, Ionela-Daniela Carja, Diana Serbezeanu, Corneliu Hamciuc, Vicente Javier Forrat Perez
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The present work describes the preparation of new organophosphorus compounds with high content of phosphorus followed by the incorporation of these compounds into epoxy resin systems in order to investigate the phosphorus effect in terms of thermal stability, flame-retardant and mechanical properties of modified epoxy resins. Thus, two new organophosphorus compounds have been synthesized and fully characterized. 6-Oxido-6H-dibenz[c,e][1,2]oxaphosphorinyl-phenylcarbinol has been prepared by the addition reaction of P–H group of 9,10-dihydro-9-oxa-10-phosphaphenanthrene-10-oxide to carbonyl group of benzaldehyde. By treating the phenylcarbinol derivative with POCl3 a new phosphorus compound was obtained, having a content of 12.227% P. The organophosphorus compounds have been purified by recrystallization while their chemical structures have been confirmed by melting point measurements, FTIR and HNMR spectroscopies. In the next step various flame-retardant epoxy resins with different content of phosphorus have been prepared starting from a commercial epoxy resin and using dicyandiamide (DICY) as a latent curing agent in the presence of an accelerator. Differential scanning calorimetry (DSC) has been applied to investigate the behavior and kinetics of curing process of thermosetting systems. The results showed that the best curing characteristic and glass transition temperature are obtained at a ratio of epoxy resin: DICY: accelerator equal to 94:5:1. The thermal stability of the phosphorus-containing epoxy resins was investigated by thermogravimetric analysis in nitrogen and air, DSC, SEM and LOI test measurements.Keywords: epoxy resins, flame retardant properties, phosphorus-containing compounds, thermal stability
Procedia PDF Downloads 314370 Ternary Organic Blend for Semitransparent Solar Cells with Enhanced Short Circuit Current Density
Authors: Mohammed Makha, Jakob Heier, Frank Nüesch, Roland Hany
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Organic solar cells (OSCs) have made rapid progress and currently achieve power conversion efficiencies (PCE) of over 10%. OSCs have several merits over other direct light-to-electricity generating cells and can be processed at low cost from solution on flexible substrates over large areas. Moreover, combining organic semiconductors with transparent and conductive electrodes allows for the fabrication of semitransparent OSCs (SM-OSCs). For SM-OSCs the challenge is to achieve a high average visible transmission (AVT) while maintaining a high short circuit current (Jsc). Typically, Jsc of SM-OSCs is smaller than when using an opaque metal top electrode. This is because the non-absorbed light during the first transit through the active layer and the transparent electrode is forward-transmitted out of the device. Recently, OSCs using a ternary blend of organic materials have received attention. This strategy was pursued to extend the light harvesting over the visible range. However, it is a general challenge to manipulate the performance of ternary OSCs in a predictable way, because many key factors affect the charge generation and extraction in ternary solar cells. Consequently, the device performance is affected by the compatibility between the blend components and the resulting film morphology, the energy levels and bandgaps, the concentration of the guest material and its location in the active layer. In this work, we report on a solvent-free lamination process for the fabrication of efficient and semitransparent ternary blend OSCs. The ternary blend was composed of PC70BM and the electron donors PBDTTT-C and an NIR cyanine absorbing dye (Cy7T). Using an opaque metal top electrode, a PCE of 6% was achieved for the optimized binary polymer: fullerene blend (AVT = 56%). However, the PCE dropped to ~2% when decreasing (to 30 nm) the active film thickness to increase the AVT value (75%). Therefore we resorted to the ternary blend and measured for non-transparent cells a PCE of 5.5% when using an active polymer: dye: fullerene (0.7: 0.3: 1.5 wt:wt:wt) film of 95 nm thickness (AVT = 65% when omitting the top electrode). In a second step, the optimized ternary blend was used of the fabrication of SM-OSCs. We used a plastic/metal substrate with a light transmission of over 90% as a transparent electrode that was applied via a lamination process. The interfacial layer between the active layer and the top electrode was optimized in order to improve the charge collection and the contact with the laminated top electrode. We demonstrated a PCE of 3% with AVT of 51%. The parameter space for ternary OSCs is large and it is difficult to find the best concentration ratios by trial and error. A rational approach for device optimization is the construction of a ternary blend phase diagram. We discuss our attempts to construct such a phase diagram for the PBDTTT-C: Cy7T: PC70BM system via a combination of using selective Cy7T selective solvents and atomic force microscopy. From the ternary diagram suitable morphologies for efficient light-to-current conversion can be identified. We compare experimental OSC data with these predictions.Keywords: organic photovoltaics, ternary phase diagram, ternary organic solar cells, transparent solar cell, lamination
Procedia PDF Downloads 264369 Effectiveness of Catalysis in Ozonation for the Removal of Herbizide 2,4 Dichlorophenoxyacetic Acid from Contaminated Water
Authors: S. Shanthi
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Catalyzed oxidation processes show extraordinary guarantee for application in numerous wastewater treatment ranges. Advanced oxidation processes are emerging innovation that might be utilized for particular objectives in wastewater treatment. This research work provides a solution for removal a refractory organic compound 2,4-dichlorophenoxyaceticacid a common water pollutant. All studies were done in batch mode in a constantly stirred reactor. Alternative ozonation processes catalysed by transition metals or granular activated carbon have been investigated for degradation of organics. Catalytic ozonation under study are homogeneous catalytic ozonation, which is based on ozone activation by transition metal ions present in aqueous solution, and secondly as heterogeneous catalytic ozonation in the presence of Granular Activated Carbon (GAC). The present studies reveal that heterogeneous catalytic ozonation using GAC favour the ozonation of 2,4-dichlorophenoxyaceticacid by increasing the rate of ozonation and a much higher degradation of substrates were obtained in a given time. Be that it may, Fe2+and Fe3+ ions decreased the rate of degradation of 2,4-dichlorophenoxyaceticacid indicating that it acts as a negative catalyst. In case of heterogeneous catalytic ozonation using GAC catalyst it was found that during the initial 5 minutes of contact solution concentration decreased significantly as the pollutants were adsorbed initially. Thereafter the substrate started getting oxidized and ozonation became a dominates the treatment process. The exhausted GAC was found to be regenerated in situ. The percentage reduction of the substrate was maximum achieved in minimum possible time when GAC catalyst is employed.Keywords: ozonation, homogeneous catalysis, heterogeneous catalysis, granular activated carbon
Procedia PDF Downloads 250368 A Novel Method for Isolation of Kaempferol and Quercetin from Podophyllum Hexandrum Rhizome
Authors: S. B. Bhandare, K. S. Laddha
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Podphyllum hexandrum belonging to family berberidaceae has gained attention in phytochemical and pharmacological research as it shows excellent anticancer activity and has been used in treatment of skin diseases, sunburns and radioprotection. Chemically it contains lignans and flavonoids such as kaempferol, quercetin and their glycosides. Objective: To isolate and identify Kaempferol and Quercetin from Podophyllum rhizome. Method: The powdered rhizome of Podophyllum hexandrum was subjected to soxhlet extraction with methanol. This methanolic extract is used to obtain podophyllin. Podohyllin was extracted with ethyl acetate and this extract was then concentrated and subjected to column chromatography to obtain purified kaempferol and quercetin. Result: Isolated kaempferol, quercetin were light yellow and dark yellow in colour respectively. TLC of the isolated compounds was performed using chloroform: methanol (9:1) which showed single band on silica plate at Rf 0.6 and 0.4 for kaempferol and quercetin. UV spectrometric studies showed UV maxima (methanol) at 259, 360 nm and 260, 370 nm which are identical with standard kaempferol and quercetin respectively. Both IR spectra exhibited prominent absorption bands for free phenolic OH at 3277 and 3296.2 cm-1 and for conjugated C=O at 1597 and 1659.7 cm-1 respectively. The mass spectrum of kaempferol and quercetin showed (M+1) peak at m/z 287 and 303.09 respectively. 1H NMR analysis of both isolated compounds exhibited typical four-peak pattern of two doublets at δ 6.86 and δ 8.01 which was assigned to H-3’,5’ and H-2’,6’ respectively. Absence of signals less than δ 6.81 in the 1H NMR spectrum supported the aromatic nature of compound. Kaempferol and Quercetin showed 98.1% and 97% purity by HPLC at UV 370 nm. Conclusion: Easy and simple method for isolation of Kaempferol and Quercetin was developed and their structures were confirmed by UV, IR, NMR and mass studies. Method has shown good reproducibility, yield and purity.Keywords: flavonoids, kaempferol, podophyllum rhizome, quercetin
Procedia PDF Downloads 304367 Normal Coordinate Analysis, Molecular Structure, Vibrational, Electronic Spectra, and NMR Investigation of 4-Amino-3-Phenyl-1H-1,2,4-Triazole-5(4H)-Thione by Ab Initio HF and DFT Method
Authors: Khaled Bahgat
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In the present work, the characterization of 4-Amino-3-phenyl-1H-1,2,4-triazole-5(4H)-thione (APTT) molecule was carried out by quantum chemical method and vibrational spectral techniques. The FT-IR (4000–400 cm_1) and FT-Raman (4000–100 cm_1) spectra of APTT were recorded in solid phase. The UV–Vis absorption spectrum of the APTT was recorded in the range of 200–400 nm. The molecular geometry, harmonic vibrational frequencies and bonding features of APTT in the ground state have been calculated by HF and DFT methods using 6-311++G(d,p) basis set. The complete vibrational frequency assignments were made by normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology (SQMF). The molecular stability and bond strength were investigated by applying the natural bond orbital analysis (NBO) and natural localized molecular orbital (NLMO) analysis. The electronic properties, such as excitation energies, absorption wavelength, HOMO and LUMO energies were performed by time depended DFT (TD-DFT) approach. The 1H and 13C nuclear magnetic resonance chemical shift of the molecule were calculated using the gauge-including atomic orbital (GIAO) method and compared with experimental results. Finally, the calculation results were analyzed to simulate infrared, FT-Raman and UV spectra of the title compound which shows better agreement with observed spectra.Keywords: 4-amino-3-phenyl-1H-1, 2, 4-triazole-5(4H)-thione, vibrational assignments, normal coordinate analysis, quantum mechanical calculations
Procedia PDF Downloads 473366 Enhancing Sensitization of Cervical Cancer Cells to γ-Radiation Ellagic Acid
Authors: Vidhula Ahire, Amit Kumar, K. P. Mishra, Gauri Kulkarni
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Herbal polyphenols have gained significance because of their increasing promise in prevention and treatment of cancer. Therefore, development of a dietary compound as an effective radiosensitizer and a radioprotector is highly warranted for cervical cancer patients undergoing therapy. This study describes the cytotoxic effects of the flavonoid, ellagic acid (EA) when administered either alone or in combination with gamma radiation on cervical cancer HeLa cells in vitro. Apoptotic index and proliferation were measured by using trypan blue assay. Reproductive cell death was analyzed by clonogenic assay. Propidium iodide staining for flowcytometry was performed to analyze cell cycle modulation. Nuclear and mitochondrial changes were studied with specific dyes. DNA repair kinetics was analyzed by immunofluorescence assay. Evaluation and comparison of EA effects were performed with other clinically used breast cancer drugs. When tumor cells were exposed to 2 and 4 Gy of irradiation in presence of EA (10 μM), it yielded a synergistic cytotoxic effect on cervical cancer cells whereas in NIH3T3 cells it reversed the injury caused by irradiation and abetted in the regaining of normal healthy cells. At 24h ~25foci/cell was observed and 2.6 fold decrease in the mitochondrial membrane potential. Up to 40% cell were arrested in the G1 phase and 20-36% cells exhibited apoptosis. Our results demonstrate the role of increased apoptosis and cell cycle modulation in the mechanism of EA mediated radiosensitization of cervical cancer cells and thus advocating EA as an adjuvant for preclinical trials in cancer chemo- radiotherapy.Keywords: cervical cancer, ellagic acid, sensitization, radiation therapy
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