Search results for: active compounds

Authors: Shazia Mannan, Zunera Khalid, Hammad-Ul-Mubeen

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Wingless type Mouse mammary tumor virus (MMTV) Integration site-10B (Wnt10B) is an important member of the Wnt protein family that functions as cellular messenger in paracrine manner. Aberrant Wnt10B activity is the cause of several abnormalities including cancers of breast, cervix, liver, gastric tract, esophagus, pancreas as well as physiological problems like obesity, and osteoporosis. The objective of this study was to determine the possible inhibitors against aberrant expression of Wnt10B in order to prevent and treat the physiological disorders associated with it. Wnt10B3D structure was predicted by using comparative modeling and then analyzed by PROCHECK, Verify3D, and Errat. The model having 84.54% quality value was selected and acylated to satisfy the hydrophobic nature of Wnt10B. For search of inhibitors, virtual screening was performed on Natural Products (NP) database. The compounds were filtered and ligand-based screening was performed using the antagonist for mouse Wnt-3A. This resulted in a library of 272 unique compounds having most potent drug like activities for Wnt-4. Out of the 271 molecules analyzed three small molecules ZINC35442871, ZINC85876388, and ZINC00754234 having activity against Wnt4 abbarent expression were found common through docking experiment of Wnt10B. It is concluded that the three molecules ZINC35442871, ZINC85876388, and ZINC00754234 can be considered as lead compounds for performing further drug designing experiments against aberrant Wnt expressions.

Keywords: Wnt10B inhibitors, comparative computational studies, proto-oncogene, molecular docking

Procedia PDF Downloads 137

Authors: Jelena S. Kiurski, Vesna S. Kecić, Snežana M. Aksentijević

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The identification and evaluation of organic and inorganic pollutants were performed in a flexographic facility in Novi Sad, Serbia. Air samples were collected and analyzed in situ, during 4-hours working time at five sampling points by the mobile gas chromatograph and ozonometer at the printing of collagen casing. Experimental results showed that the concentrations of isopropyl alcohol, acetone, total volatile organic compounds and ozone varied during the sampling times. The highest average concentrations of 94.80 ppm and 102.57 ppm were achieved at 200 minutes from starting the production for isopropyl alcohol and total volatile organic compounds, respectively. The mutual dependences between target hazardous and microclimate parameters were confirmed using a multiple linear regression model with software package STATISTICA 10. Obtained multiple coefficients of determination in the case of ozone and acetone (0.507 and 0.589) with microclimate parameters indicated a moderate correlation between the observed variables. However, a strong positive correlation was obtained for isopropyl alcohol and total volatile organic compounds (0.760 and 0.852) with microclimate parameters. Higher values of parameter F than F_critical for all examined dependences indicated the existence of statistically significant difference between the concentration levels of target pollutants and microclimates parameters. Given that, the microclimate parameters significantly affect the emission of investigated gases and the application of eco-friendly materials in production process present a necessity.

Keywords: flexographic printing, indoor air, multiple regression analysis, pollution emission

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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 138

Authors: Senem Suna

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Extraction of bioactive compounds from several food/food products comes as an important topic and new trend related with health promoting effects. As a result of the increasing interest in natural foods, different methods are used for the acquisition of these components especially polyphenols. However, special attention has to be paid to the selection of proper techniques or several processing technologies (supercritical fluid extraction, microwave-assisted extraction, ultrasound-assisted extraction, powdered extracts production) for each kind of food to get maximum benefit as well as the obtainment of phenolic compounds. In order to meet consumer’s demand for healthy food and the management of quality and safety requirements, advanced research and development are needed. In this review, advantages, and disadvantages of different extraction methods, their opportunities to be used in food industry and the effects of polyphenols are mentioned in details. Consequently, with the evaluation of the results of several studies, the selection of the most suitable food specific method was aimed.

Keywords: bioactives, extraction, powdered extracts, supercritical fluid extraction

Procedia PDF Downloads 219

Authors: Tamer El-Messery, Teresa Sanchez-Moya, Ruben Lopez-Nicolas, Gaspar Ros, Esmat Aly

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Olive leaves (OLs), the main by-product of the olive oil industry, have a considerable amount of phenolic compounds. The exploitation of these compounds represents the current trend in food processing. In this study, OLs polyphenols were microencapsulated with polycaprolactone (PCL) and utilized in formulating novel functional yoghurt. PCL-microcapsules were characterized by scanning electron microscopy, and Fourier transform infrared spectrometry analysis. Their total phenolic (TPC), total flavonoid (TFC) contents, and antioxidant activities (DPPH, FRAP, ABTS), and polyphenols bioaccessibility were measured after oral, gastric, and intestinal steps of in vitro digestion. The four yoghurt formulations (containing 0, 25, 50, and 75 mg of PCL-microsphere/100g yoghurt) were evaluated for their pH, acidity, syneresis viscosity, and color during storage. In vitro digestion significantly affected the phenolic composition in non-encapsulated extract while had a lower impact on encapsulated phenolics. Higher protection was provided for encapsulated OLs extract, and their higher release was observed at the intestinal phase. Yoghurt with PCL-microsphere had lower viscosity, syneresis, and color parameters, as compared to control yoghurt. Thus, OLs represent a valuable and cheap source of polyphenols which can be successfully applied, in microencapsulated form, to formulate functional yoghurt.

Keywords: yoghurt quality attributes, olive leaves, phenolic and flavonoids compounds, antioxidant activity, polycaprolactone as microencapsulant

Procedia PDF Downloads 122

Authors: Mehdi Khakzand, Flora Fakourian

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It has been seen in recent years that architects are using virtual modeling to help them visualize their projects. Research has indicated that virtual media, particularly virtual reality, enhances architects' comprehension of design and spatial perception. Creating a communal experience for active learning is an essential component of the design process in architecture pedagogy. It has been particularly challenging to replicate design principles as a critical teaching function, and this is a complex issue that demands comprehension. Nonetheless, the usage of simulation should be studied and limited as appropriate. In conjunction with extensive technology, 3D geometric illustration can bridge the gap between the real and virtual worlds. This research intends to deliver a pedagogical experience in the architecture basics course to improve the architectural design process utilizing virtual reality tools. This tool seeks to tackle current challenges in current ways of architectural illustration by offering building geometry illustration, building information (data from the building information model), and simulation results. These tools were tested over three days in a design workshop with 12 architectural students. This article provided an architectural VR-based course and explored its application in boosting students' active experiences. According to the research, this technology can improve students' cognitive skills from challenging simulations by boosting visual understanding.

Keywords: active experience, architecture pedagogy, virtual reality, spatial perception

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Authors: Devatha Kalyan Kumar, Aravindraj D., Sadathulla A.

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Big data are now rapidly expanding in all engineering and science and many other domains. The potential of large or massive data is undoubtedly significant, make sense to require new ways of thinking and learning techniques to address the various big data challenges. Machine learning is continuously unleashing its power in a wide range of applications. In this paper, the latest advances and advancements in the researches on machine learning for big data processing. First, the machine learning techniques methods in recent studies, such as deep learning, representation learning, transfer learning, active learning and distributed and parallel learning. Then focus on the challenges and possible solutions of machine learning for big data.

Keywords: active learning, big data, deep learning, machine learning

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Authors: Oranso T. Mahlangi, Bhekie B. Mamba

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The occurrence of trace organic compounds (TOrCs) in water has raised health concerns for living organisms. The majority of TorCs, including pharmaceuticals and volatile organic compounds, are poorly monitored, partly due to the high cost of analysis and less strict water quality guidelines in South Africa. Therefore, the removal of TorCs is important to guarantee safe potable water. In this study, ZnO nanoparticles were fabricated in situ in polyethersulfone (PES) polymer solutions. This was followed by membrane synthesis using the phase inversion technique. Techniques such as FTIR, Raman, SEM, AFM, EDS, and contact angle measurements were used to characterize the membranes for several physicochemical properties. The membranes were then evaluated for their efficiency in treating pharmaceutical wastewater and resistance to organic (sodium alginate) and protein (bovine serum albumin) fouling. EDS micrographs revealed uniform distribution of ZnO nanoparticles within the polymer matrix, while SEM images showed uniform fingerlike structures. The addition of ZnO increased membrane roughness as well as hydrophilicity (which in turn improved water fluxes). The membranes poorly rejected monovalent and divalent salts (< 10%), making them resistant to flux decline due to concentration polarization effects. However, the membranes effectively removed carbamazepine, caffeine, sulfamethoxazole, ibuprofen, and naproxen by over 50%. ZnO PES membranes were resistant to organic and protein fouling compared to the neat membrane. ZnO PES ultrafiltration membranes may provide a solution in the reclamation of wastewater.

Keywords: trace organic compounds, pharmaceuticals, membrane fouling, wastewater reclamation

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Authors: Kittipong Tripetch, Nobuhiko Nakano

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Two types of floating active resistors based on a complementary regulated cascode topology with cross-coupled regulated transistors are presented in this paper. The first topology is a high swing complementary regulated cascode active resistor. The second topology is a complementary common gate with a regulated cross coupled transistor. The small-signal input resistances of the floating resistors are derived. Three graphs of the input current versus the input voltage for different aspect ratios are designed and plotted using the Cadence Spectre 0.18-µm Rohm Semiconductor process. The total harmonic distortion graphs are plotted for three different aspect ratios with different input-voltage amplitudes and different input frequencies. From the simulation results, it is observed that a resistance of approximately 8.52 MΩ can be obtained from supply voltage at  ±0.9 V.

Keywords: floating active resistor, complementary common gate, complementary regulated cascode, current mirror

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Authors: Montserrrat Dopico Gonzalez, Ramon Lopez Facal

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The development of a critical, open and plural citizenship constitutes one of the main challenges of the school institution in the present multicultural societies. Didactics in Social Sciences has conducted important contributions to the development of active methodologies to promote the development of the intercultural competencies of the student body. Research in intercultural education has demonstrated the efficiency of the cooperative learning techniques to improve the intercultural relations in the classroom. Our study proposes to check the effect that, concerning the development of intercultural competencies of the student body, the emotional education can have in the context of the use of active methodologies such as the learning by projects and the cooperative learning. To that purpose, a programme of intervention based on activities focussed on controversial issues related to cultural diversity has been implemented in several secondary schools. Through a methodology which combines intercultural competence scales with interviews and also with the analysis of the school body’s productions, the persistence of stereotypes against immigration and the efficacy of the introduction of emotional education elements in the development of intercultural competencies have both been observed.

Keywords: active methodologies, didactics in social sciences, intercultural competences, intercultural education

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Authors: Emmanuel Havugimana

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If there is a natural phenomenon that could endanger the lives of countless people in Central Africa, it is the possible eruption of the Nyiragongo Volcano. This one is 3,470 m above sea level and has a summit formed by a crater 1.2 km in diameter. Its composite is made up of many layers of lava and tephras from the Great Rift Valley located in the Democratic Republic of Congo. It is also located in the region of the volcanic mountains near the city of Goma in Congo and near the city of Gisenyi in Rwanda. Nyiragongo represents an imminent danger considering that its magma has a very low silica content and is thus quite fluid. Its slopes are also high and slippery, and the lava takes advantage of this to flow up to 100 km. Lately, its eruptions took place in May 2002, resumed in May 2021, and they were faster than before. The volcano remains active even today. All these factors make it among the most dangerous volcanoes in the world. On top of that, no one knows when the next eruption will take place, especially since it can also occur without any warning signs. Unfortunately, volcanological monitoring services in Congo are non-existent, and that is why this document concludes that Nyiragongo could if nothing is done in this regard, ravage the two neighboring towns: Goma in Congo and Gisenyi in Rwanda. It also proposes solutions that may contribute to preventing the expected dangers in this context.

Keywords: Nyiragongo, volcanic eruption, precursor signs, active volcano

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Authors: Muhammad Husnat Khalid, Stephan Bihn, Dirk Uwe Sauer, Nisai Fuengwarodsakul

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To combat the effects of climate change, lithium-ion batteries are getting a lot of attention for energy storage. However, due to its diverse range of applications extending from small electronics equipment to energy storage systems, its output requirements, as well as limitations, vary significantly. Many efforts are underway to increase the power and energy output of the cells without any significant compromise on their size and weight. In this paper, different active materials are explored for an existing cell Kokam that initially has graphite as anode and NCO as cathode material. The Pareto front optimization tool is then utilized to pick a cell that gives the optimum results in terms of energy, power, or both. The parameter variation of the cells is done in the MATLAB application ISEA Cell and Pack Database (ICPD) created by the Institute of Power Electronics and Electrical Drives (ISEA) RWTH Aachen, University that creates the physical-chemical model of the existing cells.

Keywords: battery storage system, lithium-ion battery, active material variation, cell design optimization

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Authors: Paul Awolade, Parvesh Singh

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The global threat of pathogenic resistance to available therapeutic agents has become a menace to clinical practice, public health and man’s existence inconsequential. This has therefore led to an exigency in the development of new molecular scaffolds with profound activity profiles. In this vein, a versatile synthetic tool for accessing new molecules by incorporating two or more pharmacophores into a single entity with the unique ability to be recognized by multiple receptors hence leading to an improved bioactivity, known as molecular hybridization, has been explored with tremendous success. Accordingly, aware of the similarity in pharmacological activity spectrum of quinoline and 1,2,3-triazole pharmacophores such as; anti-Alzheimer, anticancer, anti-HIV, antimalarial and antimicrobial to mention but a few, the present study sets out to synthesize hybrids of quinoline and 1,2,3-triazole. The hybrids were accessed via click chemistry using copper catalysed azide-alkyne 1,3-dipolar cycloaddition reaction. All synthesized compounds were evaluated for their pharmaco-potential in an antimicrobial assay out of which the 3-OH derivative emerged as the most active with MIC value of 4 μg/mL against Cryptococcus neoformans; a value superior to standard Fluconazole and comparable to Amphotericin B. Structures of synthesized hybrids were elucidated using appropriate spectroscopic techniques (1H, 13C and 2D NMR, FT-IR and HRMS).

Keywords: bioisostere, click chemistry, molecular hybridization, quinoline, 1, 2, 3-triazole

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Authors: M. A. Ferhat, M. N. Boukhatem, F. Chemat

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Eucalyptus essential oil is extracted from Eucalyptus globulus of the Myrtaceae family and is also known as Tasmanian blue gum or blue gum. Despite the reputation earned by aromatic and medicinal plants of Algeria. The objectives of this study were: (i) the extraction of the essential oil from the leaves of Eucalyptus globulus Labill., Myrtaceae grown in Algeria, and the quantification of the yield thereof, (ii) the identification and quantification of the compounds in the essential oil obtained, and (iii) the determination of physical and chemical properties of EGEO. The chemical constituents of Eucalyptus globulus essential oil (EGEO) of Blida origin has not previously been investigated. Thus, the present study has been conducted for the determination of chemical constituents and different physico-chemical properties of the EGEO. Chemical composition of the EGEO, grown in Algeria, was analysed by Gas Chromatography-Mass Spectrometry. The chemical components were identified on the basis of Retention Time and comparing with mass spectral database of standard compounds. Relative amounts of detected compounds were calculated on the basis of GC peak areas. Fresh leaves of E. globulus on steam distillation yielded 0.96% (v/w) of essential oil whereas the analysis resulted in the identification of a total of 11 constituents, 1.8 cineole (85.8%), α-pinene (7.2%), and β-myrcene (1.5%) being the main components. Other notable compounds identified in the oil were β-pinene, limonene, α-phellandrene, γ-terpinene, linalool, pinocarveol, terpinen-4-ol, and α-terpineol. The physical properties such as specific gravity, refractive index and optical rotation and the chemical properties such as saponification value, acid number and iodine number of the EGEO were examined. The oil extracted has been analyzed to have 1.4602-1.4623 refractive index value, 0.918-0.919 specific gravity (sp.gr.), +9 - +10 optical rotation that satisfy the standards stipulated by European Pharmacopeia. All the physical and chemical parameters were in the range indicated by the ISO standards. Our findings will help to access the quality of the Eucalyptus oil which is important in the production of high value essential oils that will help to improve the economic condition of the community as well as the nation.

Keywords: chemical composition, essential oil, eucalyptol, gas chromatography

Procedia PDF Downloads 297

Authors: Raudone Lina, Raudonis Raimondas, Liaudanskas Mindaugas, Pukalskas Audrius, Viskelis Pranas, Janulis Valdimaras

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Human health fortification, its protection and disease prophylaxis are the main problems of the health care systems. Plant origin materials and their preparations are applied for the prevention of the common diseases. Oxidative stress takes part in the pathogenesis of many autoimmune, neurodegenerative, tumor and ageing processes. The antioxidants are able to protect the human body from the free radicals and to stop the progression of numerous chronic diseases. The research of plant origin materials is relevant for the search of natural antioxidants. A group of compounds that gained scientific attention due to antioxidant properties and effects on human health are phenolic compounds. Phenolic compounds are widely abundant in various parts of plants, i.e. leaves, stems, roots, flowers and fruits. Most commonly consumed fruits all over the world are apples. It is very important to analyze the antioxidant activity of apples as they are extensively used in the prevention of various diseases. The aim of this study was to determine the antioxidant profiles of Malus domestica Borkh fruit cultivars (Aldas, Auksis, Connel Red, Ligol, Lodel, Rajka) and to identify the phenolic compounds with potent contribution to antioxidant activity. Nineteen constituents were identified in apple cultivars using ultra high performance liquid chromatography coupled to quadruple and time-of-flight mass spectrometers (UPLC–QTOF–MS). Phytochemical profile was constituted of phenolic acids, procyanidins, quercetin derivatives and dihydrochalcones. Reducing and radical scavenging activities of individual constituents were determined using high performance liquid chromatography (HPLC) coupled to post-column FRAP and ABTS assay, respectively. Significant differences of total radical scavenging and reducing activity (expressed as trolox equivalents, TE µmol/g) were determined between the investigated cultivars. Chlorogenic acid and complex of procyanidins were the main contributors to antioxidant activity determining up to 35 % and 55 % of total TE values, respectively. Determined phenolic composition and antioxidant activity significantly depend on apple cultivars. It is important to determine the individual compounds that are significant for antioxidant activity and that could be investigated in vivo systems. The identification of the antioxidants provides information for the further research of standardized extracts that could be used for pharmaceutical preparations with specific phenolic traits.

Keywords: FRAP, ABTS, antioxidant, phenolic, apples, chlorogenic acid

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Authors: Harihara Prakash Ramanathan, Daksha Mishra, Ankita Dhaduk

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Relevance: This qualitative study will educate the clinician in putting into practice the advanced method of movement science in restoring the function. Purpose: The purpose of this study is to compare the effectiveness of Active Release Technique and myofascial release technique on range of motion, neck function and pain in patients with upper trapezius spasm. Methods/Analysis: The study was approved by the institutional Human Research and Ethics committee. This study included sixty patients of age group between 20 to 55 years with upper trapezius spasm. Patients were randomly divided into two groups receiving Active Release Technique (Group A) and Myofascial Release Technique (Group B). The patients were treated for 1 week and three outcome measures ROM, pain and functional level were measured using Goniometer, Visual analog scale(VAS), Neck disability Index Questionnaire(NDI) respectively. Paired Sample 't' test was used to compare the differences of pre and post intervention values of Cervical Range of motion, Neck disability Index, Visual analog scale of Group A and Group B. Independent't' test was used to compare the differences between two groups in terms of improvement in cervical range of motion, decrease in visual analogue scale(VAS), decrease in Neck disability index score. Results: Both the groups showed statistically significant improvements in cervical ROM, reduction in pain and in NDI scores. However, mean change in Cervical flexion, cervical extension, right side flexion, left side flexion, right side rotation, left side rotation, pain, neck disability level showed statistically significant improvement (P < 0. 05)) in the patients who received Active Release Technique as compared to Myofascial release technique. Discussion and conclusions: In present study, the average improvement immediately post intervention is significantly greater as compared to before treatment but there is even more improvement after seven sessions as compared to single session. Hence, this proves that several sessions of Manual techniques are necessary to produce clinically relevant results. Active release technique help to reduce the pain threshold by removing adhesion and promote normal tissue extensibility. The act of tensioning and compressing the affected tissue both with digital contact and through the active movement performed by the patient can be a plausible mechanism for tissue healing in this study. This study concluded that both Active Release Technique (ART) and Myofascial release technique (MFR) are equally effective in managing upper trapezius muscle spasm, but more improvement can be achieved by Active Release Technique (ART). Impact and Implications: Active Release Technique can be adopted as mainstay of treatment approach in treating trapezius spasm for faster relief and improving the functional status.

Keywords: trapezius spasm, myofascial release, active release technique, pain

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Authors: Hallal Nouria, Kharoubi Omar

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Wormwood (Artemisia absinthium L.) is a medicinal and aromatic bitter herb, which has been used as a medicine from ancient times. It has traditionally been used as anthelmintic, choleretic, antiseptic, balsamic, depurative, digestive, diuretic, emmenagogue and in treating leukemia and sclerosis. The species was cited to be used externally as cataplasm of crushed leaves for snake and scorpion bites or decoction for wounds and sores applied locally as antiseptic and antifungal. Wormwood extract have high contents of total phenolic compounds and total flavonoids indicating that these compounds contribute to antiradical and antioxidative activity. Most of the degenerative diseases are caused by free radicals. Antioxidants are the agents responsible for scavenging free radicals. The aim of present study was to evaluate the phytochemical and in vitro antioxidant properties of Wormwood extract. DPPH assay and reducing power assay were the method adopted to study antioxidant potentials of extracts. Standard methods were used to screen preliminary phytochemistry and quantitative analysis of tannin, phenolics and flavanoids. Aqueous and alcoholic extracts were showed good antioxidant effect with IC50 ranges from 62 μg/ml for aqueous and 116μg/ml for alcoholic extracts. Phenolic compounds, tannins and flavonoids were the major phytochemicals present in both the extracts. Percentage of inhibition increased with the increased concentration of extracts. The aqueous and alcoholic extract yielded 20, 15& 3, 59 mg/g gallic acid equivalent phenolic content 2, 78 & 1,83 mg/g quercetin equivalent flavonoid and 2, 34 & 6, 40 g tannic acid equivalent tannins respectively. The aqueous and methanol extracts of the aerial parts showed a positive correlation between the total phenolic content and the antioxidant activity measured in the plant samples. The present study provides evidence that both extracts of Artemisia absinthium is a potential source of natural antioxidant.

Keywords: pharmaceutical industries, medicinal and aromatic plant, antioxidants, phenolic compounds, Artemisia absinthium

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

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

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

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Authors: Harish Kuruva, Vedasri Bai Khavala, Tiju Thomas, K. Murugan, B. S. Murty

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Industries are growing day to day to increase the economy of the country. The biggest problem with industries is wastewater treatment. Releasing these wastewater directly into the river is more harmful to human life and a threat to aquatic life. These industrial effluents contain many dissolved solids, organic/inorganic compounds, salts, toxic metals, etc. Phenols, pesticides, dioxins, herbicides, pharmaceuticals, and textile dyes were the types of industrial effluents and more challenging to degrade eco-friendly. So many advanced techniques like electrochemical, oxidation process, and valorization have been applied for industrial wastewater treatment, but these are not cost-effective. Industrial effluent degradation is complicated compared to commercially available pollutants (dyes) like methylene blue, methylene orange, rhodamine B, etc. TiO₂ is one of the widely used photocatalysts which can degrade organic compounds using solar light and moisture available in the environment (organic compounds converted to CO₂ and H₂O). TiO₂ is widely studied in photocatalysis because of its low cost, non-toxic, high availability, and chemically and physically stable in the atmosphere. This study mainly focused on valorizing the mineralogical product TiO₂ (IREL, India). This mineralogical graded TiO₂ was characterized and compared with its structural and photocatalytic properties (industrial effluent degradation) with the commercially available Degussa P-25 TiO₂. It was testified that this mineralogical TiO₂ has the best photocatalytic properties (particle shape - spherical, size - 30±5 nm, surface area - 98.19 m²/g, bandgap - 3.2 eV, phase - 95% anatase, and 5% rutile). The industrial effluent was characterized by TDS (total dissolved solids), ICP-OES (inductively coupled plasma – optical emission spectroscopy), CHNS (Carbon, Hydrogen, Nitrogen, and sulfur) analyzer, and FT-IR (fourier-transform infrared spectroscopy). It was observed that it contains high sulfur (S=11.37±0.15%), organic compounds (C=4±0.1%, H=70.25±0.1%, N=10±0.1%), heavy metals, and other dissolved solids (60 g/L). However, the organo-sulfur industrial effluent was degraded by photocatalysis with the industrial mineralogical product TiO₂. In this study, the industrial effluent pH value (2.5 to 10), catalyst concentration (50 to 150 mg) were varied, and effluent concentration (0.5 Abs) and light exposure time (2 h) were maintained constant. The best degradation is about 80% of industrial effluent was achieved at pH 5 with a concentration of 150 mg - TiO₂. The FT-IR results and CHNS analyzer confirmed that the sulfur and organic compounds were degraded.

Keywords: wastewater treatment, industrial mineralogical product TiO₂, photocatalysis, organo-sulfur industrial effluent

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Authors: Dmitry Yu. Korulkin, Raissa A. Muzychkina

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Bioactive substances of plant origin can be one of the advanced means of solution to the issue of combined therapy to inflammation. The main advantages of medical plants are softness and width of their therapeutic effect on an organism, the absence of side effects and complications even if the used continuously, high tolerability by patients. Moreover, medial plants are often the only and (or) cost-effective sources of natural biologically active substances and medicines. Along with other biologically active groups of chemical compounds, essential oils with wide range of pharmacological effects became very ingrained in medical practice. Essential oil was obtained by the method hydrodistillation air-dry aerial part of Polygonum L. plants using Clevenger apparatus. Qualitative composition of essential oils was analyzed by chromatography-mass-spectrometry method using Agilent 6890N apparatus. The qualitative analysis is based on the comparison of retention time and full mass-spectra with respective data on components of reference oils and pure compounds, if there were any, and with the data of libraries of mass-spectra Wiley 7th edition and NIST 02. The main components of essential oil are for: Polygonum amphibium L. - γ-terpinene, borneol, piperitol, 1,8-cyneole, α-pinene, linalool, terpinolene and sabinene; Polygonum minus Huds. Fl. Angl. – linalool, terpinolene, camphene, borneol, 1,8-cyneole, α-pinene, 4-terpineol and 1-octen-3-ol; Polygonum alpinum All. – camphene, sabinene, 1-octen-3-ol, 4-carene, p- and o-cymol, γ-terpinene, borneol, -terpineol; Polygonum persicaria L. - α-pinene, sabinene, -terpinene, 4-carene, 1,8-cyneole, borneol, 4-terpineol. Antibacterial activity was researched relating to strains of gram-positive bacteria Staphylococcus aureus, Bacillus subtilis, Streptococcus agalacticae, relating to gram-negative strain Escherichia coli and to yeast fungus Сandida albicans using agar diffusion method. The medicines of comparison were gentamicin for bacteria and nystatin for yeast fungus Сandida albicans. It has been shown that Polygonum L. essential oils has moderate antibacterial effect to gram-positive microorganisms and weak antifungal activity to Candida albicans yeast fungus. At the second stage of our researches wound healing properties of ointment form of 3% essential oil was researched on the model of flat dermal wounds. To assess the influence of essential oil on healing processes the model of flat dermal wound. The speed of wound healing on rats of different groups was judged based on assessment the area of a wound from time to time. During research of wound healing properties disturbance of integral in neither group: general condition and behavior of animals, food intake, and excretion. Wound healing action of 3% ointment on base of Polygonum L. essential oil and polyethyleneglycol is comparable with the action of reference substances. As more favorable healing dynamics was observed in the experimental group than in control group, the tested ointment can be deemed more promising for further detailed study as wound healing means.

Keywords: antibacterial, antifungal, bioactive substances, essential oils, isolation, Polygonum L.

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Authors: Nada Bezić, Valerija Dunkić, Antonija Markovina, Mirko Rušćić

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Valeriana is a genus of the well-known medicinal plant of Valerianacea family and growing wild in the sub-Mediterranean area. This abstract reports the types and distribution of trichomes and phyto-active composition of the essential oil of the Valeriana tuberosa from mountain Kozjak, near Split, Croatia. Two types of glandular trichomes: peltate (one basal epidermal cell, one short stalk cell and a small head) and capitate trichomes (one basal epidermal cell, one elongated stalk cell) were observed on leaf, using light microscopy. We analyzed the composition of the essential oil of stems and leaves of V. tuberosa species. Water distilled essential oils from aerial parts of investigation plant have been analysed by GC and GC/MS using VF-5ms capillary column. The total yield of oil was 0.2%, based on dry weight of samples. Forty compounds representing 94.1% of the total oil of V. tuberosa. This essential oil was characterized by a high concentration of isovaleric acid (17.2%), geranyl isovalerate (12.2%) and caryophyllene oxide (7.7%). The present study gives additional knowledge about micromorphological traits and secondary metabolites contents on the genus Valeriana.

Keywords: essential oil, isovaleric acid, Valeriana tuberosa, Croatia

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Authors: Esmaeil Babakhanzadeh Sajirani, Mohamadjavad Shakouri

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Iranian Gole GavZaban (Echium amoenum fich & mey), is one of the most important medicinal plant in north of iran . is dry petals used for tonic, tranquillizer, diaphoretic, cough suppressant and a remedy for sore throat in treditional Iranian medicine. This study is the report about the analysis of phytochemical and seeds oil of Echium amoenum's in different habitates and accessions of Iran. The results showed that the oil content of seeds was 36% and eleven fatty acids were identified and quantified by gas chromatography (GC). The major fatty acids wereα-Linolenicacid (39.99), Linoleic acid (20.86), linolenic acid (20%) and Oleic acid (15.36) respectively. The amount of phenols, tannins, flavonoids and anthocyanins with increasing height, increased amount of these compounds. So that the highest rates of these compounds were observed at an altitude of 2125 meters in ciposht accession.

Keywords: accession, phytochemical, oil components, Iranian borage

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Authors: Vinaya Kambappa, Chinnadurai Mani, Komaraiah Palle

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Non-small cell-lung cancer (NSCLC) cells have increased expression of EGFR, which makes them a potential target for cancer therapy. Based on molecular docking and previous reports, we designed and synthesized quinazoline derivatives as potent EGFR inhibitors. Among the derivatives, three compounds showed good antiproliferative activity against A-549 and H-1299 cells. Furthermore, these compounds inhibited EGFR signaling exhibiting diminishing p-EGFR and its downstream proteins like p-Akt, p-Erk1/2, and p-mTOR; however, it did not alter the levels of EGFR, Akt, Erk1/2 and mTOR proteins. Flow cytometric analysis indicated the accumulation of cells at G1 phase suggesting induction of apoptosis, which was further confirmed by annexin V/propidium iodide staining. Our study suggested that quinazoline scaffold can be developed as novel EGFR kinase inhibitors for cancer therapy.

Keywords: apoptosis, non-small cell-lung cancer cells, EGFR, quinazoline

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Authors: Danielle Guerra, Marden Silva

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The use of active methodologies in the teaching of English has been widely encouraged recently, due to its potential to create propitious conditions for the learners to develop autonomy and studying skills that tend to keep them motivated throughout the learning process. The constant use of technology by the students makes it possible to implement strategies such as blended learning, which blends regular classes with online instruction and practice. (Horn and Staker, 2015) For that reason, the aim of this study was to implement the blended approach in a High School second-grade English class in Brazil, in order to analyze the impacts of this methodology on the students' autonomy. The teacher's role was that of a mediator, being responsible for selecting the best resources for students to study with, and also for helping them with questions when necessary. The results show that taking learner characteristics and learning experiences into account and allowing the students to follow their learning paths at their own pace was crucial to promoting engagement that led to the desired outcomes. In conclusion, the research shows that blended learning is a helpful strategy to foster autonomy and promote motivation in EFL students.

Keywords: active methodologies, autonomy, blended learning, motivation

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Authors: Elvis Medina, Alejandro Karelovic, Romel Jiménez

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Catalytic ammonia decomposition represents an attractive alternative due to its high H₂ content (17.8% w/w), a product stream free of COₓ, among others; however, challenges need to be addressed for its consolidation as an H₂ chemical storage technology, especially, those focused on the synthesis of efficient bimetallic catalytic systems, as an alternative to the price and scarcity of ruthenium, the most active catalyst reported. In this sense, from the perspective of rational catalyst design, adjusting the main catalytic activity descriptor, a screening of supported catalysts with different compositional settings of cobalt-molybdenum metals is presented to evaluate their effect on the catalytic decomposition rate of ammonia. Subsequently, a kinetic study on the supported monometallic Co and Mo catalysts, as well as on the bimetallic CoMo catalyst with the highest activity is shown. The synthesis of catalysts supported on γ-alumina was carried out using the Charge Enhanced Dry Impregnation (CEDI) method, all with a 5% w/w loading metal. Seeking to maintain uniform dispersion, the catalysts were oxidized and activated (In-situ activation) using a flow of anhydrous air and hydrogen, respectively, under the same conditions: 40 ml min⁻¹ and 5 °C min⁻¹ from room temperature to 600 °C. Catalytic tests were carried out in a fixed-bed reactor, confirming the absence of transport limitations, as well as an Approach to equilibrium (< 1 x 10⁻⁴). The reaction rate on all catalysts was measured between 400 and 500 ºC at 53.09 kPa NH3. The synergy theoretically (DFT) reported for bimetallic catalysts was confirmed experimentally. Specifically, it was observed that the catalyst composed mainly of 75 mol% cobalt proved to be the most active in the experiments, followed by the monometallic cobalt and molybdenum catalysts, in this order of activity as referred to in the literature. A kinetic study was performed at 10.13 – 101.32 kPa NH3 and at four equidistant temperatures between 437 and 475 °C the data were adjusted to an LHHW-type model, which considered the desorption of nitrogen atoms from the active phase surface as the rate determining step (RDS). The regression analysis were carried out under an integral regime, using a minimization algorithm based on SLSQP. The physical meaning of the parameters adjusted in the kinetic model, such as the RDS rate constant (k₅) and the lumped adsorption constant of the quasi-equilibrated steps (α) was confirmed through their Arrhenius and Van't Hoff-type behavior (R² > 0.98), respectively. From an energetic perspective, the activation energy for cobalt, cobalt-molybdenum, and molybdenum was 115.2, 106.8, and 177.5 kJ mol⁻¹, respectively. With this evidence and considering the volcano shape described by the ammonia decomposition rate in relation to the metal composition ratio, the synergistic behavior of the system is clearly observed. However, since characterizations by XRD and TEM were inconclusive, the formation of intermetallic compounds should be still verified using HRTEM-EDS. From this point onwards, our objective is to incorporate parameters into the kinetic expressions that consider both compositional and structural elements and explore how these can maximize or influence H₂ production.

Keywords: CEDI, hydrogen carrier, LHHW, RDS

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Authors: N. Stoeva, I. Spassova, R. Nickolov, M. Khristova

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Exhaust gases from stationary and mobile combustion sources contain nitrogen oxides that cause a variety of environmentally harmful effects. The most common approach of their elimination is the catalytic reaction in the exhaust using various reduction agents such as NH3, CO and hydrocarbons. Transition metals (Co, Ni, Cu, etc.) are the most widely used as active components for deposition on various supports. However, since the interaction between different catalyst components have been extensively studied in different types of reaction systems, the possible cooperation between active components and the support material and the underlying mechanisms have not been thoroughly investigated. The support structure may affect how these materials maintain an active phase. The objective is to investigate the addition of carbonaceous materials with different nature and texture characteristics on the properties of the resulting silica-carbon support and how it influences of the catalytic properties of the supported copper and cobalt catalysts for reduction of NO with CO. The versatility of the physico-chemical properties of the composites and the supported copper and cobalt catalysts are discussed with an emphasis on the relationship of the properties with the catalytic performance. The catalysts were prepared by sol-gel process and were characterized by XRD, XPS, AAS and BET analysis. The catalytic experiments were carried out in catalytic flow apparatus with isothermal flow reactor in the temperature range 20–300оС. After the catalytic test temperature-programmed desorption (TPD) was carried out. The transient response method was used to study the interaction of the gas phase with the catalyst surface. The role of the interaction between the support and the active phase on the catalyst’s activity in the studied reaction was discussed. We suppose the carbon particles with small sizes to participate in the formation of the active sites for the reduction of NO with CO along with their effect on the kind of deposited metal oxide phase. The existence of micropore texture for some of composites also influences by mass-transfer limitations.

Keywords: catalysts, no reduction, composites, bet analysis

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Authors: Hannah Evangeline Sangeetha

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Ageing is an inevitable change in the life span of an individual. India’s old age population has increased from 19 million in 1947 to 100 million in the 21st century. The United Nations World Population ageing reports that the grey population has immensely increased from 9.2% in 1990 to 11.7 % in 2013, and it’s expected to triple by the year 2050 growing from 737 million to over 2 billion persons 60 years of age and older. Ageing is a period of physical, mental and social decline which brings a host of challenges to the individual and the family. Hence it requires attention at the micro, mezzo and the macro levels of the society. The concepts of healthy and successful aging are being used to help people to change their negative attitude towards aging. This perspective is important to make people realize their potentialities to bring about a change in the minds of senior citizens as well as the society. The objective of this study was to understand the level of active ageing among the rural elderly women and its impact on the quality of life. 330 elderly women from 12 villages of Sriperumbudur associated with the Mobile medical care of Help age India were interviewed using census method. The study revealed the following findings; most respondents in this study were young old between the age group of 60 to 75 years. All the three major religious groups were represented, 85.5percent were Hindus. Majority of the respondents 73.3percent had no education. It was interesting to know that majority of the respondents were self reliant (83.94 percent) and 82.73 percent of them very independent and took care of them by themselves (activities of daily living) without any support from their families. 76.9 percent of the senior women worked based on their competencies, 75.5 percent of them were involved in plenty of activities everyday including their occupation and household chores, which enabled them to be physically active. The chi square values that there is a significant association between the overall active ageing score, religion &number of members in the family. The other demographic variables like age, occupation, income marital status, age at marriage, number of children in the family and Socio –Economic Status were not significantly associated with the overall active aging score. The p-value 0.032 showed Social network and being self-reliant are significantly associated. The study surprisingly shows that most women enjoyed freedom and Independence in their family which is a positive indicator of active ageing.

Keywords: active ageing, quality of life, independence, self reliance

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Authors: Katarzyna Kwiatkowska, Izabela Walasik, Katarzyna Kosińska-Kaczyńska, Olga Płaza, Kinga Żebrowska

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Introduction Adequate physical activity of a pregnant woman has been proven to decrease the risk of pregnancy complications. The knowledge of women regarding physical exercise in pregnancy is a part of conscious motherhood, while a lack of it may lead to not taking up any form of physical activity during pregnancy. Aim: The aim of the study was to assess the knowledge and experience of women regarding physical activity during their latest pregnancy. Material and methodology: An anonymous questionnaire, consisting of 57 questions, was completed electronically in 2018 by women who gave birth at least once. The respondents were qualified as 'physically active during pregnancy' if they performed physical exercises such as regular walks, marching, jogging, working out at a gym, swimming, yoga, pilates, fitness, exercise-ball workouts or home gymnastics. Results: The study group consisted of 9345 women. 52% of them performed exercises during pregnancy. The main reasons for the lack of physical activity were: lack of interest in physical activity (45%), lack of energy (40%), lack of knowledge regarding proper exercise during pregnancy (34%), lack of time (27%) and medical contraindications (25%). Non-active respondents suffered from gestational hypertension (6,7% vs 9,2%; p<00,1) and gave birth prematurely (11% vs 15%; p < 001) to newborns with a lower birth weight significantly more often ( < 2500g vs > 2500g; p < 0,001). Physically active women reported suffering from pregnancy-related ailments such as fatigue, back pain or constipation significantly less often. 22% of all respondents were unable to identify reliable sources of information regarding exercise during pregnancy. A majority of the exercising women used the Internet to obtain gain information on physical activity during pregnancy (69,1%). 4% of women thought that exercising during pregnancy is forbidden, while 20% thought it is not allowed in the 3rd trimester. Physically active women had vaginal delivery more often (61% vs 55%; p < 0,05). Episiotomy was performed most often on non-active primiparous respondents (77,5% vs 71% active primiparous, p < 0,001). 13% of women felt discriminated due to their physical activity during pregnancy. 22% of respondents’ physical activity was not accepted by their environment. 39,1% of the women were told by others to stop physical exercise because it was bad for the baby’s health. Conclusion: The knowledge of Polish women regarding proper physical activity during pregnancy is insufficient, which may influence a lack of will to initiate such activity among pregnant women. Physical activity of a pregnant woman may have an impact on the course of pregnancy and birth.

Keywords: childbirth, discrimination, physical activity, pregnancy

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Authors: Nilda Ersoy, Sevinç Şener, Ayşe Yalçın Elidemir, Ebru Evcil, Ergün Döğen

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In this study, pesticide residues were investigated in black cumin (Nigella orientalis L.) seeds grown in Turkey. GC-MS and LC-MS/MS analytical instruments are used in high precision when determining residue limits. A total of 100 pesticide active ingredients in LC-MS/MS devices have been performed in Nigella orientalis L. seeds samples. Also for the same aim, 103 pesticide active ingredients were analyzed in GC-MS. This study was conducted in 2012 and 2013. Sample residues were not found in detectable levels for two years.

Keywords: pesticide, residue, black cumin, Nigella orientalis L.

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Authors: Himanshi Allahabadi

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Plants have found a widespread use in medicine traditionally, including the treatment of cognitive disorders, especially, neurodegenerative diseases such as Alzheimer's disease and Parkinson's disease. In terms of indigenous medicine, it has been found that many potential drugs can be isolated from plant products, including those for dementia. Plant product is widely distributed in plant kingdom and forms a major antioxidant source in the human diet, is Polyphenols. There are four important groups of polyphenols: phenolic acids, flavonoids, stilbenes, and lignans. Due to their high antioxidant capacity, interest in their study has greatly increased. There are several methods for discovering and characterizing active compounds isolated from plant sources, now available. The results obtained so far seem fulfilling, but additionally, mechanism of functioning of polyphenols at the molecular level, as well as their application in human health need to be researched upon. Also, even though the neuroprotective effects of flavonoids have been much talked about, much of the data in support of this statement has come from animal studies rather than human studies. This review is based on a multi-faceted study of medicinal plants, i.e. phytochemicals, with special focus on flavanones and their relevance in remedy of Parkinson's disease.

Keywords: dementia, parkinson's disease, flavanones, polyphenols, substantia nigra

Procedia PDF Downloads 285