Search results for: phenolic compounds

Authors: Ashkan Zargar, Ali Taheri Mirghaed, Zein Talal Barakat, Alireza Khosravi, Hamed Paknejad

Abstract:

With the increase of bacterial resistance to the chemical antibiotics, replacing it with ecofriendly herbal materials and with no adverse effects in the host body is very important. Therefore, in this study, the effect of combined essential oil (Thymus vulgaris-Origanum magorana and Ziziphora clinopodioides) on the growth behavior of Yersinia ruckeri, Aeromonas hydrophila and Lactococcus garvieae was evaluated. The compositions of the herbal essential oils used in this study were determined by gas chromatography-mass spectrometry (GC-MS) while, the investigating of antimicrobial effects was conducted by the agar-disc diffusion method, determination of minimum inhibitory concentration (MIC) and minimum bactericidal concentration (MBC), and bacterial growth curves determination relied on optical density (OD) at 630 nm. The main compounds were thymol (40.60 %) and limonene (15.98 %) for Thymus vulgaris while carvacrol (57.86 %) and thymol (13.54 %) were the major compounds in Origanum magorana. As regards Ziziphora clinopodiodes, α-pinene (22.6 %) and carvacrol (21.1 %) represented the major constituents. Concerning Yersinia ruckeri, disc-diffusion results showed that t.O.z (50 % Origanum majorana) combined essential oil was presented the best inhibition zone (30.66 mm) but it was exhibited no significant differences with other tested commercial antibiotics except oxytetracycline (P <0/05). The inhibitory activity and the bactericidal effect of the t.O.z, unveiled by the MIC= 0.2 μL /mL and MBC= 1.6 μL /mL values, were clearly the best between all combined oils. The growth behaviour of Yersinia ruckeri was affected by this combined essential oil and changes in temperature and pH conditions affected herbal oil performance. As regard Aeromonas hydrophila, its results were so similar to Yersinia ruckeri results and t.O.z (50 % Origanum majorana) was the best between all combined oils (inhibition zone= 26 mm, MIC= 0.4 μL /mL and MBC= 3.2 μL /mL, combined essential oil was affected bacterial growth behavior). Also for Lactococcus garvieae, t.O.z (50 % Origanum majorana) was the best between all combined oils having the best inhibition zone= 20.66 mm, MIC= 0.8 μL /mL and MBC= 1.6 μL /mL and best effect on inhibiting bacterial growth. Combined herbal essential oils have a good and noticeable effect on the growth behavior of pathogenic bacteria in the laboratory, and by continuing research in the host, they may be a suitable alternative to control, prevent and treat diseases caused by these bacteria.

Keywords: bacterial pathogen, herbal medicine, growth behavior, fish

Procedia PDF Downloads 52

Authors: Ewa Kicko Walczak, Grazyna Rymarz

Abstract:

In recent years, nanotechnology has been successfully applied for flame retardancy of polymers, in particular for construction materials. The consumption of thermoset resins as a construction polymers materials is approximately over one million tone word wide. Excellent mechanical, relatively high heat and thermal stability of their type of polymers are proven for variety applications, e.g. transportation, electrical, electronic, building part industry. Above applications in addition to the strength and thermal properties also requires -referring to the legal regulation or recommendation - an adequate level of flammability of the materials. This publication present the evaluation was made of effectiveness of flame retardancy of halogen-free hybrid flame retardants(FR) as compounds nitric/phosphorus modifiers that act with nanofillers (nano carbons, organ modified montmorillonite, nano silica, microsphere) in relation to unsaturated polyester/epoxy resins and glass-reinforced on base this resins laminates(GRP) as a final products. The analysis of the fire properties provided proof of effective flame retardancy of the tested composites by defining oxygen indices values (LOI), with the use of thermogravimetric methods (TGA) and combustion head (CH). An analysis of the combustion process with Cone Calorimeter (CC) method included in the first place N/P units and nanofillers with the observed phenomenon of synergic action of compounds. The fine-plates, phase morphology and rheology of composites were assessed by SEM/ TEM analysis. Polymer-matrix glass reinforced laminates with modified resins meet LOI over 30%, reduced in a decrease by 70% HRR (according to CC analysis), positive description of the curves TGA and values CH; no adverse negative impact on mechanical properties. The main objective of our current project is to contribute to the general understanding of the flame retardants mechanism and to investigate the corresponding structure/properties relationships. We confirm that nanotechnology systems are successfully concept for commercialized forms for non-flammable GRP pipe, concrete composites, and flame retardant tunnels constructions.

Keywords: fire retardants, FR, halogen-free FR nanofillers, non-flammable pipe/concrete, thermoset resins

Procedia PDF Downloads 267

Authors: V. S. Bessa, I. S. Moreira, S. Murgolo, C. Piccirillo, G. Mascolo, P. M. L. Castro

Abstract:

The occurrence of pharmaceuticals in the environment has been a topic of increasing concern. Pharmaceuticals are not completely mineralized in the human body and are released on the sewage systems as the pharmaceutical itself and as their “biologically active” metabolites through excretion, as well as by improper elimination and disposal. Conventional wastewater treatment plants (WWTPs) are not designed to remove these emerging pollutants and they are thus released into the environment. The antiepileptic drug carbamazepine (CBZ) and the non-steroidal anti-inflammatory diclofenac (DCF) are two widely used pharmaceuticals, frequently detected in water bodies, including rivers and groundwater, in concentrations ranging from ng L 1 to mg L 1. These two compounds were classified as medium to high-risk pollutants in WWTP effluents and surface waters. Also, CBZ has been suggested as a molecular marker of wastewater contamination in surface water and groundwater and the European Union included DCF in the watch list of substances Directive to be monitored. In the present study, biodegradation of CBZ and DCF by the bacterial strain Labrys portucalensis F11, a strain able to degrade other pharmaceutical compounds, was assessed; tests were performed with F11 as single carbon and energy source, as well as in presence of 5.9mM of sodium acetate. In assays supplemented with 2.0 and 4.0 µM of CBZ, the compound was no longer detected in the bulk medium after 24hr and 5days, respectively. Complete degradation was achieved in 21 days for 11.0 µM and in 23 days for 21.0 µM. For the highest concentration tested (43.0 µM), 95% of degradation was achieved in 30days. Supplementation with acetate increased the degradation rate of CBZ, for all tested concentrations. In the case of DCF, when supplemented as a single carbon source, approximately 70% of DCF (1.7, 3.3, 8.4, 17.5 and 34.0 µM) was degraded in 30days. Complete degradation was achieved in the presence of acetate for all tested concentrations, at higher degradation rates. The detection of intermediates produced during DCF biodegradation was performed by UPLC-QTOF/MS/MS, which allowed the identification of a range of metabolites. Stoichiometric liberation of chorine occurred and no metabolites were detected at the end of the biodegradation assays suggesting a complete mineralization of DCF. Strain Labrys portucalensis F11 proved to be able to degrade these two top priority environmental contaminants and may be potentially useful for biotechnological applications/environment remediation.

Keywords: biodegradation, carbamazepine, diclofenac, pharmaceuticals

Procedia PDF Downloads 258

Authors: Aleksandra Majewska

Abstract:

The subject of this article is phrasemes with the component 'water' in Polish and Russian. The purpose of the study is to analyse the collocations from the point of view of lexis and semantics. The material for analysis was extracted from phraseological dictionaries of Polish and Russian. From the point of view of lexis, an analysis was made of the inflectional component 'water' in phrasal expressions in both languages. Then, the phrasemes were divided into their corresponding semantic groups. That division became the subject of another comparative analysis in a further step. Finally, the functioning of some phrasemes compounds in the contexts of modern Polish and Russian was shown.

Keywords: lingustic, language, phraseme, polish and Russian

Procedia PDF Downloads 20

Authors: Ellana Boada, Eric Santos-Clotas, Alba Cabrera-Codony, Maria Martin, Lluis Baneras, Frederic Gich

Abstract:

Volatile methylsiloxanes (VMS) are a group of manmade silicone compounds widely used in household and industrial applications that end up on the biogas produced through the anaerobic digestion of organic matter in landfills and wastewater treatment plants. The presence of VMS during the biogas energy conversion can cause damage on the engines, reducing the efficiency of this renewable energy source. Non regenerative adsorption onto activated carbon is the most widely used technology to remove siloxanes from biogas, while new trends point out that biotechnology offers a low-cost and environmentally friendly alternative to conventional technologies. The first objective of this research was to enrich, isolate and identify bacterial species able to grow using siloxane molecules as a sole carbon source: anoxic wastewater sludge was used as initial inoculum in liquid anoxic enrichments, adding D4 (as representative siloxane compound) previously adsorbed on activated carbon. After several months of acclimatization, liquid enrichments were plated onto solid media containing D4 and thirty-four bacterial isolates were obtained. 16S rRNA gene sequencing allowed the identification of strains belonging to the following species: Ciceribacter lividus, Alicycliphilus denitrificans, Pseudomonas aeruginosa and Pseudomonas citronellolis which are described to be capable to degrade toxic volatile organic compounds. Kinetic assays with 8 representative strains revealed higher cell growth in the presence of D4 compared to the control. Our second objective was to characterize the community composition and diversity of the microbial community present in the enrichments and to elucidate whether the isolated strains were representative members of the community or not. DNA samples were extracted, the 16S rRNA gene was amplified (515F & 806R primer pair), and the microbiome analyzed from sequences obtained with a MiSeq PE250 platform. Results showed that the retrieved isolates only represented a minor fraction of the microorganisms present in the enrichment samples, which were represented by Alpha, Beta, and Gamma proteobacteria as dominant groups in the category class thus suggesting that other microbial species and/or consortia may be important for D4 biodegradation. These results highlight the need of additional protocols for the isolation of relevant D4 degraders. Currently, we are developing molecular tools targeting key genes involved in siloxane biodegradation to identify and quantify the capacity of the isolates to metabolize D4 in batch cultures supplied with a synthetic gas stream of air containing 60 mg m⁻³ of D4 together with other volatile organic compounds found in the biogas mixture (i.e. toluene, hexane and limonene). The isolates were used as inoculum in a biotrickling filter containing lava rocks and activated carbon to assess their capacity for siloxane removal. Preliminary results of biotrickling filter performance showed 35% of siloxane biodegradation in a contact time of 14 minutes, denoting that biological siloxane removal is a promising technology for biogas upgrading.

Keywords: bacterial cultivation, biogas upgrading, microbiome, siloxanes

Procedia PDF Downloads 244

Authors: Ying Liang, Na Li

Abstract:

Lipo-alkaloid is a kind of C19-norditerpenoid alkaloids existed in Aconitum species, which usually contains an aconitane skeleton and one or two fatty acid residues. The structures are very similar to that of diester-type alkaloids, which are considered as the main bioactive components in Aconitum carmichaelii. They have anti-inflammatory, anti-nociceptive, and anti-proliferative activities. So far, more than 200 lipo-alkaloids were reported from plants, semisynthesis, and biotransformations. In our research, by the combination of ultra-high performance liquid chromatography-quadruple-time of flight mass spectrometry (UHPLC-Q-TOF-MS) and an in-house database, 148 lipo-alkaloids were identified from A. carmichaelii, including 93 potential new compounds and 38 compounds with oxygenated fatty acid moieties. To our knowledge, this is the first time of the reporting of the oxygenated fatty acids as the side chains in naturally-occurring lipo-alkaloids. Considering the fatty acid residues in lipo-alkaloids should come from the free acids in the plant, the fatty acids and their relationship with lipo-alkaloids were further investigated by GC-MS and LC-MS. Among 17 fatty acids identified by GC-MS, 12 were detected as the side chains of lipo-alkaloids, which accounted for about 1/3 of total lipo-alkaloids, while these fatty acid residues were less than 1/4 of total fatty acid residues. And, total of 37 fatty acids were determined by UHPCL-Q-TOF-MS, including 18 oxidized fatty acids firstly identified from A. carmichaelii. These fatty acids were observed as the side chains of lipo-alkaloids. In addition, although over 140 lipo-alkaloids were identified, six lipo-alkaloids, 8-O-linoleoyl-14-benzoylmesaconine (1), 8-O-linoleoyl-14-benzoylaconine (2), 8-O-palmitoyl-14-benzoylmesaconine (3), 8-O-oleoyl-14-benzoylmesaconine (4), 8-O-pal-benzoylaconine (5), and 8-O-ole-Benzoylaconine (6), were found to be the main components, which accounted for over 90% content of total lipo-alkaloids. Therefore, using these six components as standards, a UHPLC-Triple Quadrupole-MS (UHPLC-QQQ-MS) approach was established to investigate the influence of processing on the contents of lipo-alkaloids. Although it was commonly supposed that the contents of lipo-alkaloids increased after processing, our research showed that no significant change was observed before and after processing. Using the same methods, the lipo-alkaloids in the lateral roots of A. carmichaelii and the roots of A. kusnezoffii were determined and quantified. The contents of lipo-alkaloids in A. kusnezoffii were close to that of the parent roots of A. carmichaelii, while the lateral roots had less lipo-alkaloids than the parent roots. This work was supported by Macao Science and Technology Development Fund (086/2013/A3 and 003/2016/A1).

Keywords: Aconitum carmichaelii, fatty acids, GC-MS, LC-MS, lipo-alkaloids

Procedia PDF Downloads 284

Authors: Hoda M. Eid, Abir Nachar, Farah Thong, Gary Sweeney, Pierre S. Haddad

Abstract:

Caffeic acid methyl ester (CAME) and caffeic ethyl esters (CAEE) were previously reported to potently stimulate glucose uptake in cultured C2C12 skeletal muscle cells via insulin-independent mechanisms involving the activation of adenosine monophosphate-activated protein kinase (AMPK). In the present study, we investigated the effect of the two compounds on the translocation of glucose transporter GLUT4 in L6 skeletal muscle cells. The cells were treated with the optimum non-toxic concentration (50 µM) of either CAME or CAEE for 18 h. Levels of GLUT4myc at the cell surface were measured by O-phenylenediamine dihydrochloride (OPD) assay. The effects of CAME and CAEE on GLUT1 and GLUT4 protein content were also measured by western immunoblot. Our results show that CAME and CAEE significantly increased glucose uptake, GLUT4 translocation and GLUT4 protein content. Furthermore, the effect of the two CA esters on two insulin-sensitive cell lines: H4IIE rat hepatoma and 3T3-L1 adipocytes were investigated. CAME and CAEE reduced the enzymatic activity of the key hepatic gluconeogenic enzyme glucose-6-phosphatase in a concentration-dependent manner. In addition, they exerted a concentration-dependent antiadipogenic effect on 3T3-L1 cells. Mitotic clonal expansion (MCE), a prerequisite for adipocytes differentiation was also concentration-dependently inhibited. The two compounds abrogated lipid droplet accumulation, blocked MCE and maintained cells in fibroblast-like state when applied at the maximum non-toxic concentration (100 µM). In addition, the expression of the early key adipogenic transcription factors CCAAT enhancer-binding protein beta (C/EBP-β) and the master regulator of adipogenesis peroxisome-proliferator-activated receptor gamma (PPAR-γ) were inhibited. We, therefore, conclude that CAME and CAEE exert pleiotropic benefits in several insulin-sensitive cell lines through insulin-independent mechanisms involving AMPK, hence they may treat obesity, diabetes and other metabolic diseases.

Keywords: type 2 diabetes mellitus, insulin resistance, GLUT4, Akt, AMPK.

Procedia PDF Downloads 293

Authors: Ahmet Yonetken, Ayhan Erol

Abstract:

Aluminum matrix composites containing 3, 6, 9, 12 and 15% BN has been fabricated by conventional microwave sintering at 550°C temperature. Compounds formation between Al and BN powders is observed after sintering under Ar shroud. XRD, SEM (Scanning Electron Microscope), mechanical testing and measurements were employed to characterize the properties of Al + BN composite. Experimental results suggest that the best properties as hardness 42,62 HV were obtained for Al+12% BN composite. In this study, the powder metallurgy method was used. It is aimed to produce a light composite with Al matrix BN powders. It has been increased in strength and hardness besides its lightness. Ceramic powders are added to improve mechanical properties.

Keywords: ceramic-metal composites, proporties, powder metallurgy, sintering

Procedia PDF Downloads 183

Authors: Rabindranath Bag, Surjeet Singh

Abstract:

Materials in which the electrons are strongly correlated provide some of the most challenging and exciting problems in condensed matter physics today. After the discovery of high critical temperature superconductivity in layered or two-dimensional copper oxides, many physicists got attention in cuprates and it led to an upsurge of interest in the synthesis and physical properties of copper-oxide based material. The quest to understand superconducting mechanism in high-temperature cuprates, drew physicist’s attention to somewhat simpler compounds consisting of spin-chains or one-dimensional lattice of coupled spins. Low-dimensional quantum magnets are of huge contemporary interest in basic sciences as well emerging technologies such as quantum computing and quantum information theory, and heat management in microelectronic devices. Spin ladder is an example of quasi one-dimensional quantum magnets which provides a bridge between one and two dimensional materials. One of the examples of quasi one-dimensional spin-ladder compounds is Sr14Cu24O41, which exhibits a lot of interesting and exciting physical phenomena in low dimensional systems. Very recently, the ladder compound Sr14Cu24O41 was shown to exhibit long-distance quantum entanglement crucial to quantum information theory. Also, it is well known that hole-compensation in this material results in very high (metal-like) anisotropic thermal conductivity at room temperature. These observations suggest that Sr14Cu24O41 is a potential multifunctional material which invites further detailed investigations. To investigate these properties one must needs a large and high quality of single crystal. But these systems are showing incongruently melting behavior, which brings many difficulties to grow a large and quality of single crystals. Hence, we are using TSFZ (Travelling Solvent Floating Zone) method to grow the high quality of single crystals of the low dimensional magnets. Apart from this, it has unique crystal structure (alternating stacks of plane containing edge-sharing CuO2 chains, and the plane containing two-leg Cu2O3 ladder with intermediate Sr layers along the b- axis), which is also incommensurate in nature. It exhibits abundant physical phenomenon such as spin dimerization, crystallization of charge holes and charge density wave. The maximum focus of research so far involved in introducing defects on A-site (Sr). However, apart from the A-site (Sr) doping, there are only few studies in which the B-site (Cu) doping of polycrystalline Sr14Cu24O41 have been discussed and the reason behind this is the possibility of two doping sites for Cu (CuO2 chain and Cu2O3 ladder). Therefore, in our present work, the crystals (pristine and Cu-site doped) were grown by using TSFZ method by tuning the growth parameters. The Laue diffraction images, optical polarized microscopy and Scanning Electron Microscopy (SEM) images confirm the quality of the grown crystals. Here, we report the single crystal growth, magnetic and transport properties of Sr14Cu24O41 and its lightly doped variants (magnetic and non-magnetic) containing less than 1% of Co, Ni, Al and Zn impurities. Since, any real system will have some amount of weak disorder, our studies on these ladder compounds with controlled dilute disorder would be significant in the present context.

Keywords: low-dimensional quantum magnets, single crystal, spin-ladder, TSFZ technique

Procedia PDF Downloads 261

Authors: Khodzhaberdi Allaberdiev

Abstract:

Substituted phenols are widely used for the synthesis of advanced polycondensation polymers. In terms of the structure regularity and practical value of obtained polymers are of special interest the p-substituted phenols. The lanthanide induced shifts (LIS) of the aromatic ring and the OH protons by addition Eu(fod)3 to various p-substituted phenols in CDCL3 solvent were measured Nuclear Magnetic Resonance spectroscopy. A linear relationship has been observed between the LIS of protons (∆=δcomplex –δsubstrate) and Eu(fod)3/substrate molar ratios. The LIS protons of the investigated phenols decreases in the following order: ОН > ortho > meta. The LIS of these protons also depends on both steric and electronic effects of p-substituents. The effect on the LIS of protons steric hindrance of substituents by way of example p-substituted alkyl phenols was studied. Alkyl phenols exhibit pronounced europium- induced shifts, their sensitivity increasing in the order: CH3 > C2H5 > sym-C5H11 > tert-C5H11 > tert-C4H9, i.e. in parallel with decreasing steric hindrance. The influence steric hindrance p-substituents of phenols on the LIS of protons in sequence following decreases: OH> meta >ortho. Contrary to the expectations, it is found that the LIS of the ortho protons an excellent linear correlation with meta-substituent constants, σm for 14 p-substituted phenols: ∆H2, 6=8.165-9.896 σm (r2=0,999). Moreover, a linear correlation between the LIS of the ortho protons and ionization constants, РКa of p-substituted phenols has been revealed. Similarly, the linear relationships for the LIS of the meta and the OH protons were obtained. Use the LIS of the phenolic hydroxyl groups for linear relationships is necessary with care, because of the signal broadening of the OH protons. New constants may be determinate with unusual case by this approach.

Keywords: novel correlations, NMR spectroscopy, phenols, shift reagent

Procedia PDF Downloads 288

Authors: Z. Abdessemed, N. Messaâdia, M. Houhamdi

Abstract:

The PAH (Polycyclic Aromatic Hydrocarbons) represent a persistent source of pollution for oil field soils. Their degradation, essentially dominated by the aerobic bacterial and fungal flora, exhibits certain aspects for remediation of these soils microbial oxygenases have, as their substrates, a large range of PAH. The variety and the performance of these enzymes allow the initiation of the biodegradation of any PAH through many different metabolic pathways. These pathways are very important for the recycling of the PAH in the biosphere, where substances supposed indigestible by living organisms are rapidly transformed into simples compounds, directly assimilated by the intermediate metabolism of other microorganisms.

Keywords: polycyclic aromatic hydrocarbons, microbial oxygenases, biodegradation, metabolic pathways

Procedia PDF Downloads 264

Authors: M. Unaldi, R. Kus

Abstract:

Brake pads are important parts of the braking system and they are made of different materials. Use of asbestos fibre can cause health risks. The goal of this study is to determine the effect of ecological brake pad samples which are produced under different compaction pressure values and mixture ratios by using miscanthus as reinforcement component on the density, hardness, wear rate and compression strength properties, and friction coefficients changes of ecological brake pad samples. Miscanthus powder, cashew powder, alumina powder, phenolic resin powder, and calcite powder mixtures were used to produce ecological brake pad samples. The physical properties of the brake pad samples produced under different mixture ratios and compaction pressures values were determined to assign their effects on them by using Taguchi experimental design. Mixture ratios and compaction pressures values were chosen as the factors with three-levels. Experiments are conducted to L₉(3⁴) Taguchi orthogonal array design. The results showed that hardness value is very much affected both compaction pressure values and mixture ratios than the other physical properties. When reinforcing component ratio within the mixture and compaction pressure value is increased, hardness and compression strength values of the all samples are also increased. All test results taking into account, the ideal compaction value for used components and mixture ratios were determined as 200 MPa.

Keywords: brake pad, eco-friendly materials, hardness, Miscanthus, Taguchi method

Procedia PDF Downloads 309

Authors: Jiwuer Jilili, Ulrich Eckern, Udo Schwingenschlogl

Abstract:

We present first principles results for the electronic, magnetic, and optical properties of the BiFeO3 /La2/3Sr1/3MnO3 heterostructure as obtained by spin polarized calculations using density functional theory. The electronic states of the heterostructure are compared to those of the bulk compounds. Structural relaxation turns out to have only a minor impact on the chemical bonding, even though the oxygen octahedra in La2/3Sr1/3MnO3 develop some distortions due to the interface strain. While a small charge transfer affects the heterointerfaces, our results demonstrate that the half-metallic character of La2/3Sr1/3MnO3 is fully maintained.

Keywords: BiFeO3, La2/3Sr1/3MnO3, superlattice, half-metallicity

Procedia PDF Downloads 259

Authors: Nassima Behidj-Benyounes, Thoraya Dahmene, Khaled Benyounes Nadjiba Chebouti1and F/Zohra Bissaad

Abstract:

Essential oils have a significant antimicrobial activity. These oils can successfully replace the antibiotics. So, the microorganisms show their inefficiencies resistant for the antibiotics. For this reason, we study the physicochemical analysis and antimicrobial activity of the essential oil of Daucus carota. The extraction is done by steam distillation of water which brought us a very significant return of 4.65%. The analysis of the essential oil is performed by GC/MS and has allowed us to identify 32 compounds in the oil of D. carota flowering tops of Bouira. Three of which are in the majority are the α-pinene (22.3%), the carotol (21.7%) and the limonene (15.8%).

Keywords: Daucus carota, essential oil, α-pinene, carotol, limonene

Procedia PDF Downloads 378

Authors: Debanjan Dey, Tamal Banerjee, Kaustubha Mohanty

Abstract:

Global scalar properties are calculated based on higher occupied molecular orbital (HOMO) and lower unoccupied molecular orbital (LUMO) energy to study the interaction between ionic liquids with Bituminous and Anthracite coal using density function theory (DFT) method. B3LYP/6-31G* calculation predicts HOMO-LUMO energy gap, electronegativity, global hardness, global softness, chemical potential and global softness for individual compounds with their clusters. HOMO-LUMO interaction, electron delocalization, electron donating and accepting is the main source of attraction between individual compounds with their complexes. Cation used in this study: 1-butyl-1-methylpyrrolidinium [BMPYR], 1-methyl -3-propylimmidazolium [MPIM], Tributylmethylammonium [TMA] and Tributylmethylphosphonium [MTBP] with the combination of anion: bis(trifluromethylsulfonyl)imide [Tf2N], methyl carbonate [CH3CO3], dicyanamide [N(CN)2] and methylsulfate [MESO4]. Basically three-tier approach comprising HOMO/LUMO energy, Scalar quantity and infinite dilution activity coefficient (IDAC) by sigma profile generation with COSMO-RS (Conductor like screening model for real solvent) model was chosen for simultaneous interaction. [BMPYR]CH3CO3] (1-butyl-1-methylpyrrolidinium methyl carbonate) and [MPIM][CH3CO3] (1-methyl -3-propylimmidazolium methyl carbonate ) are the best effective ILs on the basis of HOMO-LUMO band gap for Anthracite and Bituminous coal respectively and the corresponding band gap is 0.10137 hartree for Anthracite coal and 0.12485 hartree for Bituminous coal. Further ionic liquids are screened quantitatively with all the scalar parameters and got the same result based on CH-π interaction which is found for HOMO-LUMO gap. To check our findings IDAC were predicted using quantum chemical based COSMO-RS methodology which gave the same trend as observed our scalar quantity calculation. Thereafter a qualitative measurement is doing by sigma profile analysis which gives complementary behavior between IL and coal that means highly miscible with each other.

Keywords: coal-ionic liquids cluster, COSMO-RS, DFT method, HOMO-LUMO interaction

Procedia PDF Downloads 279

Authors: Enoch Kudoahor, Nan Zheng

Abstract:

We describe the use of readily available self-doped TiO2 and visible light, under a mild condition to synthesize a class of monocyclic, bicyclic, and benzocyclobutene amino compounds containing the endoperoxide bridges; their derivatives and further test their effective clinical activities against malaria, cancer, and their resistances. Considering their stable under photooxidation conditions and recyclability, we use a self-doped TiO2 under a visible condition to synthesize these classes of amino endoperoxides. These amino endoperoxides are stable over a period compared to classes of endoperoxides.

Keywords: catalysis, endoperoxides, titanium dioxide, visible light

Procedia PDF Downloads 139

Authors: Niharika Kaushal, Minni Singh

Abstract:

Citrus fruits fall into the category of those commercially grown fruits that constitute an excellent repository of phytochemicals with health-promoting properties. Fruits belonging to the citrus family, when processed by industries, produce tons of agriculture by-products in the form of peels, pulp, and seeds, which normally have no further usage and are commonly discarded. In spite of this, such residues are of paramount importance due to their richness in valuable compounds; therefore, agro-waste is considered a valuable bioresource for various purposes in the food sector. A range of biological properties, including anti-oxidative, anti-cancerous, anti-inflammatory, anti-allergenicity, and anti-aging activity, have been reported for these bioactive compounds. Taking advantage of these inexpensive residual sources requires special attention to extract bioactive compounds. Mandarin (Citrus nobilis X Citrus deliciosa) is a potential source of bioflavonoids with antioxidant properties, and it is increasingly regarded as a functional food. Despite these benefits, flavonoids suffer from a barrier of pre-systemic metabolism in gastric fluid, which impedes their effectiveness. Therefore, colloidal delivery systems can completely overcome the barrier in question. This study involved the extraction and identification of key flavonoids from mandarin biomass. Using a green chemistry approach, supercritical fluid extraction at 330 bar, temperature 40C, and co-solvent 10% ethanol was employed for extraction, and the identification of flavonoids was made by mass spectrometry. As flavonoids are concerned with a limitation, the obtained extract was encapsulated in polylactic-co-glycolic acid (PLGA) matrix using a solvent evaporation method. Additionally, the antioxidant potential was evaluated by the 2,2-diphenylpicrylhydrazyl (DPPH) assay. A release pattern of flavonoids was observed over time using simulated gastrointestinal fluids. From the results, it was observed that the total flavonoids extracted from the mandarin biomass were estimated to be 47.3 ±1.06 mg/ml rutin equivalents as total flavonoids. In the extract, significantly, polymethoxyflavones (PMFs), tangeretin and nobiletin were identified, followed by hesperetin and naringin. The designed flavonoid-PLGA nanoparticles exhibited a particle size between 200-250nm. In addition, the bioengineered nanoparticles had a high entrapment efficiency of nearly 80.0% and maintained stability for more than a year. Flavonoid nanoparticles showed excellent antioxidant activity with an IC50 of 0.55μg/ml. Morphological studies revealed the smooth and spherical shape of nanoparticles as visualized by Field emission scanning electron microscopy (FE-SEM). Simulated gastrointestinal studies of free extract and nanoencapsulation revealed the degradation of nearly half of the flavonoids under harsh acidic conditions in the case of free extract. After encapsulation, flavonoids exhibited sustained release properties, suggesting that polymeric encapsulates are efficient carriers of flavonoids. Thus, such technology-driven and biomass-derived products form the basis for their use in the development of functional foods with improved therapeutic potential and antioxidant properties. As a result, citrus processing waste can be considered a new resource that has high value and can be used for promoting its utilization.

Keywords: citrus, agrowaste, flavonoids, nanoparticles

Procedia PDF Downloads 107

Authors: Mohammad Reza Naghavi, Farzad Alaeimoghadam, Hossein Ghafoori

Abstract:

Artemisia species, which are medically beneficial, are widespread in temperate regions of both Northern and Southern hemispheres among which Iran is located. About 35 species of Artemisia are indigenous in Iran among them some are widespread in all or most provinces, yet some are restricted to some specific regions. In this review paper, initially, GC-Mass results of some experiments done in different provinces of Iran are mentioned among them some compounds are common among species, some others are mostly restricted to other species; after that, medical advantages based on some researches on species of this genus are reviewed; different qualities such as anti-leishmania, anti-bacteria, antiviral as well as anti-proliferative could be mentioned.

Keywords: artemisia, GC-Mass analysis, medical advantage, antiviral

Procedia PDF Downloads 526

Authors: Adebisi Adunola Demehin, Wanlaya Thamnarak, Jaruwan Chatwichien, Chatchakorn Eurtivong, Kiattawee Choowongkomon, Somsak Ruchirawat, Nopporn Thasana

Abstract:

The epidermal growth factor receptor (EGFR) is a transmembrane glycoprotein involved in cellular signalling processes and, its aberrant activity is crucial in the development of many cancers such as lung cancer. Selaginellaceae are fern allies that have long been used in Chinese traditional medicine to treat various cancer types, especially lung cancer. Biflavonoids, the major secondary metabolites in Selaginellaceae, have numerous pharmacological activities, including anti-cancer and anti-inflammatory. For instance, amentoflavone induces a cytotoxic effect in the human NSCLC cell line via the inhibition of PARP-1. However, to the best of our knowledge, there are no studies on biflavonoids as EGFR inhibitors. Thus, this study aims to investigate the EGFR inhibitory activities of biflavonoids isolated from Selaginella siamensis and Selaginella bryopteris. Amentoflavone, tetrahydroamentoflavone, sciadopitysin, robustaflavone, robustaflavone-4-methylether, delicaflavone, and chrysocauloflavone were isolated from the ethyl-acetate extract of the whole plants. The structures were determined using NMR spectroscopy and mass spectrometry. In vitro study was conducted to evaluate their cytotoxicity against A549, HEPG2, and T47D human cancer cell lines using the MTT assay. In addition, a target-based assay was performed to investigate their EGFR inhibitory activity using the kinase inhibition assay. Finally, a molecular docking study was conducted to predict the binding modes of the compounds. Robustaflavone-4-methylether and delicaflavone showed the best cytotoxic activity on all the cell lines with IC50 (µM) values of 18.9 ± 2.1 and 22.7 ± 3.3 on A549, respectively. Of these biflavonoids, delicaflavone showed the most potent EGFR inhibitory activity with an 84% relative inhibition at 0.02 nM using erlotinib as a positive control. Robustaflavone-4-methylether showed a 78% inhibition at 0.15 nM. The docking scores obtained from the molecular docking study correlated with the kinase inhibition assay. Robustaflavone-4-methylether and delicaflavone had a docking score of 72.0 and 86.5, respectively. The inhibitory activity of delicaflavone seemed to be linked with the C2”=C3” and 3-O-4”’ linkage pattern. Thus, this study suggests that the structural features of these compounds could serve as a basis for developing new EGFR-TK inhibitors.

Keywords: anticancer, biflavonoids, EGFR, molecular docking, Selaginellaceae

Procedia PDF Downloads 183

Authors: Béla Kovács, Éva Bódi, Farzaneh Garousi, Szilvia Várallyay, Dávid Andrási

Abstract:

For analysis of elements in different food, feed and food raw material samples generally a flame atomic absorption spectrometer (FAAS), a graphite furnace atomic absorption spectrometer (GF-AAS), an inductively coupled plasma optical emission spectrometer (ICP-OES) and an inductively coupled plasma mass spectrometer (ICP-MS) are applied. All the analytical instruments have different physical and chemical interfering effects analysing food and food raw material samples. The smaller the concentration of an analyte and the larger the concentration of the matrix the larger the interfering effects. Nowadays, it is very important to analyse growingly smaller concentrations of elements. From the above analytical instruments generally the inductively coupled plasma mass spectrometer is capable of analysing the smallest concentration of elements. The applied ICP-MS instrument has Collision Cell Technology (CCT) also. Using CCT mode certain elements have better detection limits with 1-3 magnitudes comparing to a normal ICP-MS analytical method. The CCT mode has better detection limits mainly for analysis of selenium (arsenic, germanium, vanadium, and chromium). To elaborate an analytical method for selenium with an inductively coupled plasma mass spectrometer the most important interfering effects (problems) were evaluated: 1) isobaric elemental, 2) isobaric molecular, and 3) physical interferences. Analysing food and food raw material samples an other (new) interfering effect emerged in ICP-MS, namely the effect of various matrixes having different evaporation and nebulization effectiveness, moreover having different quantity of carbon content of food, feed and food raw material samples. In our research work the effect of different water-soluble compounds furthermore the effect of various quantity of carbon content (as sample matrix) were examined on changes of intensity of selenium. So finally we could find “opportunities” to decrease the error of selenium analysis. To analyse selenium in food, feed and food raw material samples, the most appropriate inductively coupled plasma mass spectrometer is a quadrupole instrument applying a collision cell technique (CCT). The extent of interfering effect of carbon content depends on the type of compounds. The carbon content significantly affects the measured concentration (intensities) of Se, which can be corrected using internal standard (arsenic or tellurium).

Keywords: selenium, ICP-MS, food, food raw material

Procedia PDF Downloads 488

Authors: Regiane A. Oliveira, Carlos E. Vaz Rossell, Rubens Maciel Filho

Abstract:

Lactic acid, besides a valuable chemical may be considered a platform for other chemicals. In fact, the feasibility of hemicellulosic sugars as feedstock for lactic acid production process, may represent the drop of some of the barriers for the second generation bioproducts, especially bearing in mind the 5-carbon sugars from the pre-treatment of sugarcane bagasse. Bearing this in mind, the purpose of this study was to use the hemicellulosic liquor from sugarcane bagasse as a substrate to produce lactic acid by fermentation. To release of sugars from hemicellulose it was made a pre-treatment with a diluted sulfuric acid in order to obtain a xylose's rich liquor with low concentration of inhibiting compounds for fermentation (≈ 67% of xylose, ≈ 21% of glucose, ≈ 10% of cellobiose and arabinose, and around 1% of inhibiting compounds as furfural, hydroxymethilfurfural and acetic acid). The hemicellulosic sugars associated with 20 g/L of yeast extract were used in a fermentation process with Lactobacillus plantarum to produce lactic acid. The fermentation process pH was controlled with automatic injection of Ca(OH)2 to keep pH at 6.00. The lactic acid concentration remained stable from the time when the glucose was depleted (48 hours of fermentation), with no further production. While lactic acid is produced occurs the concomitant consumption of xylose and glucose. The yield of fermentation was 0.933 g lactic acid /g sugars. Besides, it was not detected the presence of by-products, what allows considering that the microorganism uses a homolactic fermentation to produce its own energy using pentose-phosphate pathway. Through facultative heterofermentative metabolism the bacteria consume pentose, as is the case of L. plantarum, but the energy efficiency for the cell is lower than during the hexose consumption. This implies both in a slower cell growth, as in a reduction in lactic acid productivity compared with the use of hexose. Also, L. plantarum had shown to have a capacity for lactic acid production from hemicellulosic hydrolysate without detoxification, which is very attractive in terms of robustness for an industrial process. Xylose from hydrolyzed bagasse and without detoxification is consumed, although the hydrolyzed bagasse inhibitors (especially aromatic inhibitors) affect productivity and yield of lactic acid. The use of sugars and the lack of need for detoxification of the C5 liquor from sugarcane bagasse hydrolyzed is a crucial factor for the economic viability of second generation processes. Taking this information into account, the production of second generation lactic acid using sugars from hemicellulose appears to be a good alternative to the complete utilization of sugarcane plant, directing molasses and cellulosic carbohydrates to produce 2G-ethanol, and hemicellulosic carbohydrates to produce 2G-lactic acid.

Keywords: fermentation, lactic acid, hemicellulosic sugars, sugarcane

Procedia PDF Downloads 355

Authors: Arianna Nativio, Zoran Kapelan, Jan Peter van der Hoek

Abstract:

Bio-composite materials are becoming increasingly popular in various applications, such as the automotive industry. Usually, bio-composite materials are made from natural resources recovered from plants, now, a new type of bio-composite material has begun to be produced in the Netherlands. This material is made from resources recovered from drinking water treatments (calcite), wastewater treatment (cellulose), and material from surface water management (aquatic plants). Surface water, raw drinking water, and wastewater can be contaminated with pathogens and chemical compounds. Therefore, it would be valuable to develop a framework to assess, monitor, and control the potential risks. Indeed, the goal is to define the major risks in terms of human health, quality of materials, and environment associated with the production and application of these new materials. This study describes the general risk assessment framework, starting with a qualitative risk assessment. The qualitative risk analysis was carried out by using the HAZOP methodology for the hazard identification phase. The HAZOP methodology is logical and structured and able to identify the hazards in the first stage of the design when hazards and associated risks are not well known. The identified hazards were analyzed to define the potential associated risks, and then these were evaluated by using the qualitative Event Tree Analysis. ETA is a logical methodology used to define the consequences for a specific hazardous incidents, evaluating the failure modes of safety barriers and dangerous intermediate events that lead to the final scenario (risk). This paper shows the effectiveness of combining of HAZOP and qualitative ETA methodologies for hazard identification and risk mapping. Then, key risks were identified, and a quantitative framework was developed based on the type of risks identified, such as QMRA and QCRA. These two models were applied to assess human health risks due to the presence of pathogens and chemical compounds such as heavy metals into the bio-composite materials. Thus, due to these contaminations, the bio-composite product, during its application, might release toxic substances into the environment leading to a negative environmental impact. Therefore, leaching tests are going to be planned to simulate the application of these materials into the environment and evaluate the potential leaching of inorganic substances, assessing environmental risk.

Keywords: bio-composite, risk assessment, water reuse, resource recovery

Procedia PDF Downloads 92

Authors: Jichan Jang

Abstract:

Mycobacterium abscessus is a rapidly growing life-threatening mycobacterium with multiple drug-resistance mechanisms. In this study, we screened the library to identify active molecules targeting Mycobacterium abscessus using resazurin live/dead assays. In this screening assay, the Z-factor was 0.7, as an indication of the statistical confidence of the assay. A cut-off of 80% growth inhibition in the screening resulted in the identification of four different compounds at a single concentration (20 μM). Dose-response curves identified three different hit candidates, which generated good inhibitory curves. All hit candidates were expected to have different molecular targets. Thus, we found that compound X, identified, may be a promising candidate in the M. abscessus drug discovery pipeline.

Keywords: Mycobacterium abscessus, antibiotics, drug discovery, emerging Pathogen

Procedia PDF Downloads 191

Authors: Elmineh Tsegahun Gedif

Abstract:

Zinc oxide nanoparticles (ZnO NPs) have attracted huge attention due to catalytic, optical, photonic, and antibacterial activity. Zinc oxide nanoparticles were successfully synthesized via a fast, non-toxic, cost-effective, and eco-friendly method by biologically reducing Zn(NO3)2.6H2O solution with Neem (Azadirachta indica) leaf extract under optimum conditions (pH = 9). The presence of active flavonoids, phenolic groups, alkaloids, terpenoids, and tannins, which were in the biomass of the Neem leaf extract before and after reduction, was identified using qualitative screening methods (observing the color changes) and FT-IR Spectroscopy. The formation of ZnO NPs was visually indicated by the color changes from colorless to light yellow color. Biosynthesized nanoparticles were also characterized by UV-visible, FT-IR, and XRD spectroscopies. The reduction process was simple and convenient to handle and was monitored by UV-visible spectroscopy that showed surface plasmon resonance (SPR) of the ZnO NPs at 321 nm. This result clearly revealed the formation of ZnO NPs. X-ray diffraction was used to investigate the crystal structure. The average particle size of ZnO powder and around 20 nm using the line width of the plane, and the refraction peak using Scherrer’s equation. The synthesized zinc oxide nanoparticles were evaluated for antimicrobial activities against Gram-positive and Gram-negative bacteria. Zinc nanoparticles exhibited the maximum zone of inhibition against Escherichia coli (15 mm), while the least activity was seen against Staphylococcus aureus.

Keywords: antimicrobial activity, azadirachta indica, green synthesis, ZnO NPs

Procedia PDF Downloads 81

Authors: İ. Çelik, Goksel Demirer

Abstract:

Turkey is the third largest producer of pistachio (Pistacia vera L.) after Iran and United States. Harvested pistachio nuts are covered with organic hull which is removed by de-hulling process. Most of the pistachio by-products which are produced during de-hulling process are considered as agricultural waste and often mixed with soil, to a lesser extent are used as feedstuff by local livestock farmers and a small portion is used as herbal medicine. Due to its high organic and phenolic content as well as high solids concentration, pistachio processing wastes create significant waste management problems unless they are properly managed. However, there is not a well-established waste management method compensating the waste generated during the processing of pistachios. This study investigated the anaerobic treatability and biogas generation potential of pistachio hull waste. The effect of pre-treatment on biogas generation potential was investigated. For this purpose, Biochemical Methane Potential (BMP) Assays were conducted for two Chemical Oxygen Demand (COD) concentrations of 22 and 33 g tCOD l-1 at the absence and presence of chemical and thermal pre-treatment methods. The results revealed anaerobic digestion of the pistachio de-hulling wastes and subsequent biogas production as a renewable energy source are possible. The observed percent COD removal and methane yield values of the pre-treated pistachio de-hulling waste samples were significantly higher than the raw pistachio de-hulling waste. The highest methane yield was observed as 213.4 ml CH4/g COD.

Keywords: pistachio de-hulling waste, biogas, renewable energy, pre-treatment

Procedia PDF Downloads 196

Authors: H. M. El-Rafie, A. H. Abou Zeid, R. S. Mohammed, A. A. Sleem

Abstract:

Acrocarpus is a genus of flowering plants in the legume family Fabaceae which considered as a large and economically important family. This study aimed to investigate the phytoconstituents of the petroleum ether extract (PEE) of Acrocarpus fraxinofolius bark by Gas chromatography coupled with mass spectrometry (GC/MS) analysis of its fractions (fatty acid and unsaponifiable matter). Concerning this, identification of 52 compounds constituting 97.03 % of the total composition of the unsaponifiable matter fraction. Cycloeucalenol was found to be the major compound representing 32.52% followed by 4a, 14a-dimethyl-A8~24(28)-ergostadien (26.50%) and ß-sitosterol(13.74%), furthermore Gas liquid chromatography (GLC) analysis of the sterol fraction revealed the identification of cholesterol (7.22 %), campesterol (13.30 %), stigmasterol (10.00 %) and β - sitosterol (69.48 %). Meanwhile, the identification of 33 fatty acids representing 90.71% of the total fatty acid constituents. Methyl-9,12-octadecadienoate (40.39%) followed by methyl hexadecanoate (23.64%) were found to be the major compounds. On the other hand, column chromatography and Thin layer chromatography (TLC) fractionation of PEE separate the triterpenoid: 21β-hydroxylup-20(29)-en-3-one and β- amyrin which were structurally identified by spectroscopic analysis (NMR, MS and IR). PEE has been biologically evaluated for 1: management of diabetes in alloxan induced diabetic rats 2: cytotoxic activity against four human tumor cell lines (Cervix carcinoma cell line[HELA], Breast carcinoma cell line [MCF7], Liver carcinoma cell line[HEPG2] and Colon carcinoma cell line[HCT-116] 3: hepatoprotective activity against CCl4-induced hepatotoxicity in rats and the activity was studied by assaying the serum marker enzymes like AST, ALT, and ALP. Concerning this, the anti-diabetic activity exhibited by 100mg of PEE extract was 74.38% relative to metformin (100% potency). It also showed a significant anti-proliferative activity against MCF-7 (IC50= 2.35µg), Hela(IC50=3.85µg) and HEPG-2 (IC50= 9.54µg) compared with Doxorubicin as reference drug. The hepatoprotective activity was evidenced by significant decrease in liver function enzymes, i.e. AST, ALT and ALP by (29.18%, 28.26%, and 34.11%, respectively using silymarin as the reference drug, compared to their concentration levels in an untreated group with liver damage induced by CCl₄. This study was performed for the first time on the bark of this species.

Keywords: Acrocarpus fraxinofolius, antidiabetic, cytotoxic, hepatoprotective

Procedia PDF Downloads 183

Authors: M. Maciejewska, F. Walkiewicz

Abstract:

The aim of this work was to study the activity of several novel benzalkonium and alkylammonium and alkylimidazolium ionic liquids with 2-mercaptobenzothiazolate for use as accelerators in the sulphur vulcanisation of butadiene-styrene elastomer (SBR). The application of novel ionic liquids allowed for the elimination of N-cyclohexyl-2-benzothiazolesulfenamide from SBR compounds and for the considerable reduction of the amount of 2-mercaptobenzothiazole present in rubber products, which is favourable because, it is an allergenic agent. Synthesised salts could be used alternatively to standard accelerators in the vulcanisation of SBR, without any detrimental effects on the vulcanisation process, the physical properties or the thermal stability of the obtained vulcanisates. Ionic liquids increased the crosslink density of the vulcanisates and improved their thermal stability.

Keywords: ionic liquids, mechanical properties, styrene-butadiene rubber, vulcanisation

Procedia PDF Downloads 296

Authors: Nabiyeva Jamala

Abstract:

We divide water into drinking, mineral, industrial, technical and thermal-energetic types according to its use and purpose. Drinking water must comply with sanitary requirements and norms according to organoleptic devices and physical and chemical properties. Mineral water - must comply with the norms due to some components having therapeutic properties. Industrial water must fulfill its normative requirements by being used in the industrial field. Technical water should be suitable for use in the field of agriculture, household, and irrigation, and the normative requirements should be met. Heat-energy water is used in the national economy, and it consists of thermal and energy water. Water is a filter-accumulator of all types of pollutants entering the environment. This is explained by the fact that it has the property of dissolving compounds of mineral and gaseous water and regular water circulation. Environmentally clean, pure, non-toxic water is vital for the normal life activity of humans, animals and other living beings. Chemical pollutants enter water basins mainly with wastewater from non-ferrous and ferrous metallurgy, oil, gas, chemical, stone, coal, pulp and paper and forest materials processing industries and make them unusable. Wastewater from the chemical, electric power, woodworking and machine-building industries plays a huge role in the pollution of water sources. Chlorine compounds, phenols, and chloride-containing substances have a strong lethal-toxic effect on organisms when mixed with water. Heavy metals - lead, cadmium, mercury, nickel, copper, selenium, chromium, tin, etc. water mixed with ingredients cause poisoning in humans, animals and other living beings. Thus, the mixing of selenium with water causes liver diseases in people, the mixing of mercury with the nervous system, and the mixing of cadmium with kidney diseases. Pollution of the World's ocean waters and other water basins with oil and oil products is one of the most dangerous environmental problems facing humanity today. So, mixing even the smallest amount of oil and its products in drinking water gives it a bad, unpleasant smell. Mixing one ton of oil with water creates a special layer that covers the water surface in an area of 2.6 km2. As a result, the flood of light, photosynthesis and oxygen supply of water is getting weak and there is a great danger to the lives of living beings.

Keywords: chemical pollutants, wastewater, SSAM, polyacrylamide

Procedia PDF Downloads 57

Authors: Marina Passero, Tianhua Zhai, Zuyi (Jacky) Huang

Abstract:

Alzheimer’s disease has become a major public health issue, as indicated by the increasing populations of Americans living with Alzheimer’s disease. After decades of extensive research in Alzheimer’s disease, only seven drugs have been approved by Food and Drug Administration (FDA) to treat Alzheimer’s disease. Five of these drugs were designed to treat the dementia symptoms, and only two drugs (i.e., Aducanumab and Lecanemab) target the progression of Alzheimer’s disease, especially the accumulation of amyloid-b plaques. However, controversial comments were raised for the accelerated approvals of either Aducanumab or Lecanemab, especially with concerns on safety and side effects of these two drugs. There is still an urgent need for further drug discovery to target the biological processes involved in the progression of Alzheimer’s disease. Excessive cholesterol has been found to accumulate in the brain of those with Alzheimer’s disease. Cholesterol can be synthesized in both the blood and the brain, but the majority of biosynthesis in the adult brain takes place in astrocytes and is then transported to the neurons via ApoE. The blood brain barrier separates cholesterol metabolism in the brain from the rest of the body. Various proteins contribute to the metabolism of cholesterol in the brain, which offer potential targets for Alzheimer’s treatment. In the astrocytes, SREBP cleavage-activating protein (SCAP) binds to Sterol Regulatory Element-binding Protein 2 (SREBP2) in order to transport the complex from the endoplasmic reticulum to the Golgi apparatus. Cholesterol is secreted out of the astrocytes by ATP-Binding Cassette A1 (ABCA1) transporter. Lipoprotein receptors such as triggering receptor expressed on myeloid cells 2 (TREM2) internalize cholesterol into the microglia, while lipoprotein receptors such as Low-density lipoprotein receptor-related protein 1 (LRP1) internalize cholesterol into the neuron. Cytochrome P450 Family 46 Subfamily A Member 1 (CYP46A1) converts excess cholesterol to 24S-hydroxycholesterol (24S-OHC). Cholesterol has been approved for its direct effect on the production of amyloid-beta and tau proteins. The addition of cholesterol to the brain promotes the activity of beta-site amyloid precursor protein cleaving enzyme 1 (BACE1), secretase, and amyloid precursor protein (APP), which all aid in amyloid-beta production. The reduction of cholesterol esters in the brain have been found to reduce phosphorylated tau levels in mice. In this work, a computational pipeline was developed to identify the protein targets involved in cholesterol regulation in brain and further to identify chemical compounds as the inhibitors of a selected protein target. Since extensive evidence shows the strong correlation between brain cholesterol regulation and Alzheimer’s disease, a detailed literature review on genes or pathways related to the brain cholesterol synthesis and regulation was first conducted in this work. An interaction network was then built for those genes so that the top gene targets were identified. The involvement of these genes in Alzheimer’s disease progression was discussed, which was followed by the investigation of existing clinical trials for those targets. A ligand-protein docking program was finally developed to screen 1.5 million chemical compounds for the selected protein target. A machine learning program was developed to evaluate and predict the binding interaction between chemical compounds and the protein target. The results from this work pave the way for further drug discovery to regulate brain cholesterol to combat Alzheimer’s disease.

Keywords: Alzheimer’s disease, drug discovery, ligand-protein docking, gene-network analysis, cholesterol regulation

Procedia PDF Downloads 55

Authors: M. J. Rodríguez, F. M. Sánchez, B. Velardo, P. Calvo, M. J. Serradilla, J. Delgado, J. M. López

Abstract:

The main problems in storage and later transport of fruits, are the decays developed that reduce the quality on destination’s markets. Nowadays, there is an increasing interest in the use of compounds to avoid decays in post-harvest. Triazole fungicides are agrochemicals widely used in the agricultural industry due to their wide spectrum of actions, and in some case, they are used in citrus fruit post-harvest. Moreover, its use is not authorized in plum post-harvest, but in order to a future possible authorization, the evolutions of propiconazole and tebuconazole residues are studied after its post-harvest application in ‘Angeleno’ plum.

Keywords: maximum residue limit (MRL), triazole fungicides, decay, Prunus salicina

Procedia PDF Downloads 298