Search results for: Conjugated molecules

Authors: Milica Ž. Karadžić, Lidija R. Jevrić, Sanja Podunavac-Kuzmanović, Strahinja Z. Kovačević, Anamarija I. Mandić, Katarina Penov-Gaši, Andrea R. Nikolić, Aleksandar M. Oklješa

Abstract:

This study considered selection of the in silico molecular descriptors and the models for newly synthesized steroid derivatives description and their characterization using chemometric techniques. Multiple linear regression (MLR) models were established and gave the best molecular descriptors for quantitative structure-retention relationship (QSRR) modeling of the retention of the investigated molecules. MLR models were without multicollinearity among the selected molecular descriptors according to the variance inflation factor (VIF) values. Used molecular descriptors were ranked using generalized pair correlation method (GPCM). In this method, the significant difference between independent variables can be noticed regardless almost equal correlation between dependent variable. Generated MLR models were statistically and cross-validated and the best models were kept. Models were ranked using sum of ranking differences (SRD) method. According to this method, the most consistent QSRR model can be found and similarity or dissimilarity between the models could be noticed. In this study, SRD was performed using average values of experimentally observed data as a golden standard. Chemometric analysis was conducted in order to characterize newly synthesized steroid derivatives for further investigation regarding their potential biological activity and further synthesis. This article is based upon work from COST Action (CM1105), supported by COST (European Cooperation in Science and Technology).

Keywords: generalized pair correlation method, molecular descriptors, regression analysis, steroids, sum of ranking differences

Procedia PDF Downloads 348

Authors: Ashish Bohre, Blaž Likozar, Saikat Dutta, Dionisios G. Vlachos, Basudeb Saha

Abstract:

Graphene oxide, decorated with surface oxygen functionalities, has emerged as a sustainable alternative to precious metal catalysts for many reactions. Herein, we report for the first time that graphene oxide becomes super active for C-C coupling upon incorporation of multilayer crystalline features, highly oxidized surface, Brønsted acidic functionalities and defect sites on the surface and edges via modified oxidation. The resulting improved graphene oxide (IGO) demonstrates superior activity to commonly used framework zeolites for upgrading of low carbon biomass furanics to long carbon chain aviation fuel precursors. A maximum 95% yield of C15 fuel precursor with high selectivity is obtained at low temperature (60 C) and neat conditions via hydroxyalkylation/alkylation (HAA) of 2-methylfuran (2-MF) and furfural. The coupling of 2-MF with carbonyl molecules ranging from C3 to C6 produced the precursors of carbon numbers 12 to 21. The catalyst becomes inactive in the 4th cycle due to the loss of oxygen functionalities, defect sites and multilayer features; however, regains comparable activity upon regeneration. Extensive microscopic and spectroscopic characterization of the fresh and reused IGO is presented to elucidate high activity of IGO and to establish a correlation between activity and surface and structural properties. Kinetic Monte Carlo (KMC) and density functional theory (DFT) calculations are presented to further illustrate the surface features and the reaction mechanism.

Keywords: methacrylic acid, itaconic acid, biomass, monomer, solid base catalyst

Procedia PDF Downloads 175

Authors: Emil F. Khisamutdinov

Abstract:

Development of functional materials undergoing structural transformations in response to an external stimulus such as environmental changes (pH, temperature, etc.), the presence of particular proteins, or short oligonucleotides are of great interest for a variety of applications ranging from medicine to electronics. The dynamic operations of most nucleic acid (NA) devices, including circuits, nano-machines, and biosensors, rely on networks of NA strand displacement processes in which an external or stimulus strand displaces a target strand from a DNA or RNA duplex. The rate of strand displacement can be greatly increased by the use of “toeholds,” single-stranded regions of the target complex to which the invading strand can bind to initiate the reaction, forming additional base pairs that provide a thermodynamic driving force for transformation. Herein, we developed a highly robust nanoparticle shape transition, sequentially transforming DNA polygons from one shape to another using the toehold-mediated DNA strand displacement technique. The shape transformation was confirmed by agarose gel electrophoresis and atomic force microscopy. Furthermore, we demonstrate that our approach is applicable for RNA shape transformation from triangle to square, which can be detected by fluorescence emission from malachite green binding RNA aptamer. Using gel-shift and fluorescence assays, we demonstrated efficient transformation occurs at isothermal conditions (37°C) that can be implemented within living cells as reporter molecules. This work is intended to provide a simple, cost-effective, and straightforward model for the development of biosensors and regulatory devices in nucleic acid nanotechnology.

Keywords: RNA nanotechnology, bionanotechnology, toehold mediated DNA switch, RNA split fluorogenic aptamers

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Authors: Esma Hande Alıcı, Gülnur Arabacı

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Antioxidants are compounds or systems that can safely interact with free radicals and terminate the chain reaction before vital molecules are damaged. The anti-oxidative effectiveness of these compounds depends on their chemical characteristics and physical location within a food (proximity to membrane phospholipids, emulsion interfaces, or in the aqueous phase). Antioxidants (e.g., flavonoids, phenolic acids, tannins, vitamin C, vitamin E) have diverse biological properties, such as antiinflammatory, anti-carcinogenic and anti-atherosclerotic effects, reduce the incidence of coronary diseases and contribute to the maintenance of gut health by the modulation of the gut microbial balance. Plants are excellent sources of antioxidants especially with their high content of phenolic compounds. Raphanus raphanistrum L., the wild radish, is a flowering plant in the family Brassicaceae. It grows in Asia and Mediterranean region. It has been introduced into most parts of the world. It spreads rapidly, and is often found growing on roadsides or in other places where the ground has been disturbed. It is an edible plant, in Turkey its fresh aerial parts are mostly consumed as a salad with olive oil and lemon juice after boiled. The leaves of the plant are also used as anti-rheumatic in traditional medicine. In this study, we determined the antioxidant capacity of two different solvent fractions (methanol and ethyl acetate) obtained from Raphanus raphanistrum L. plant leaves. Antioxidant capacity of the plant was introduced by using three different methods: DPPH radical scavenging activity, CUPRAC (Cupric Ion Reducing Antioxidant Capacity) activity and Reducing power activity.

Keywords: antioxidant activity, antioxidant capacity, Raphanis raphanistrum L., wild radish

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Authors: Laura Frydel, Piotr M. Slomkiewicz, Beata Szczepanik

Abstract:

Triclosan has been used as a disinfectant in many medical products, such as: hand disinfectant soaps, creams, mouthwashes, pastes and household cleaners. Due to its strong antimicrobial activity, triclosan is becoming more and more popular and the consumption of disinfectants with triclosan in it is increasing. As a result, this compound increasingly finds its way into waters and soils in an unchanged form, pollutes the environment and may have a negative effect on organisms. The aim of this study was to investigate the synthesis of cellulose-based halloysite-carbon adsorbent and perform its characterization. The template in the halloysite-carbon adsorbent was halloysite nanotubes and the carbon precursor was microcrystalline cellulose. Scanning electron microscope (SEM) images were obtained and the elementary composition (qualitative and quantitative) of the sample was determined by energy dispersion spectroscopy (EDS). The identification of the crystallographic composition of the halloysite nanotubes and the sample of the halloysite-carbon composite was carried out using the X-ray powder diffraction (XRPD) method. The FTIR spectra were acquired before and after the adsorption process in order to determine the functional groups on the adsorbent surface and confirm the interactions between adsorbent and adsorbate molecules. The parameters of the porous structure of the adsorbent, such as the specific surface area (Brunauer-Emmett-Teller method), the total pore volume and the volume of mesopores and micropores were determined. Total carbon and total organic carbon were also determined in the samples. A cellulose-based halloysite-carbon adsorbent was used to remove triclosan from water. The degree of removal of triclosan from water was approximately 90%. The results indicate that the halloysite-carbon composite can be successfully used as an effective adsorbent for removing triclosan from water.

Keywords: Adsorption, cellulose, halloysite, triclosan

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Authors: E. Kayitesi, S. Moyo, V. Mavumengwana

Abstract:

Cleome gynandra (spider plant) is an African green leafy vegetable categorized as an indigenous, underutilized and has been reported to contain essential phenolic compounds. Phenolic compounds play a significant role in human diets due to their proposed health benefits. These compounds however may be affected by different processing methods such as cooking and drying. Cleome gynandra was subjected to boiling, steam blanching, and drying processes and analysed for Total Phenolic Content (TPC), Total Flavonoid Content (TFC), antioxidant activity and flavonoid composition. Cooking and drying significantly (p < 0.05) increased the levels of phenolic compounds and antioxidant activity of the vegetable. The boiled sample filtrate exhibited the lowest TPC followed by the raw sample while the steamed sample depicted the highest TPC levels. Antioxidant activity results showed that steamed sample showed the highest DPPH, FRAP and ABTS with mean values of 499.38 ± 2.44, 578.68 ± 5.19, and 214.39 ± 12.33 μM Trolox Equivalent/g respectively. An increase in quercetin-3-rutinoside, quercetin-rhamnoside and kaempferol-3-rutinoside occurred after all the cooking and drying methods employed. Cooking and drying exerted positive effects on the vegetable’s phenolic content, antioxidant activity as a whole, but with varied effects on the individual flavonoid molecules. The results obtained help in defining the importance of African green leafy vegetable and resultant processed products as functional foods and their potential to exert health promoting properties.

Keywords: Cleome gynandra, phenolic compounds, cooking, drying, health promoting properties

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Authors: Juan Patricio Ibáñez, Exequiel López

Abstract:

A method for synthesizing copper nanoparticles through an electrochemical approach is proposed, employing surfactants to stabilize the size of the newly formed nanoparticles. The electrolyte was made up of a matrix of H₂SO₄ (190 g/L) having Cu²⁺ (from 3.2 to 9.5 g/L), sodium dodecyl sulfate -SDS- (from 0.5 to 1.0 g/L) and Tween 80 (from 0 to 7.5 mL/L). Tween 80 was used in a molar relation of 1 to 1 with SDS. A glass cell was used, which was in a thermostatic water bath to keep the system temperature, and the electrodes were cathodic copper as an anode and stainless steel 316-L as a cathode. This process was influenced by the control exerted through the initial copper concentration in the electrolyte and the applied current density. Copper nanoparticles of electrolytic purity, exhibiting a spherical morphology of varying sizes with low dispersion, were successfully produced, contingent upon the chemical composition of the electrolyte and current density. The minimum size achieved was 3.0 nm ± 0.9 nm, with an average standard deviation of 2.2 nm throughout the entire process. The deposited copper mass ranged from 0.394 g to 1.848 g per hour (over an area of 25 cm²), accompanied by an average Faradaic efficiency of 30.8% and an average specific energy consumption of 4.4 kWh/kg. The chemical analysis of the product employed X-ray powder diffraction (XRD), while physical characteristics such as size and morphology were assessed using atomic force microscopy (AFM). It was identified that the initial concentration of copper and the current density are the variables defining the size and dispersion of the nanoparticles, as they serve as reactants in the cathodic half-reaction. The presence of surfactants stabilizes the nanoparticle size as their molecules adsorb onto the nanoparticle surface, forming a thick barrier that prevents mass transfer with the exterior and halts further growth.

Keywords: copper nanopowder, electrochemical synthesis, current density, surfactant stabilizer

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Authors: Mayank, Navneet Kaur, Narinder Singh

Abstract:

The V599 mutations in the BRAF protein are extremely oncogenic, responsible for countless of malignant conditions. Along with wild type, V599E, V599D, and V599R are the important mutated variants of the BRAF proteins. The BRAF inhibitory anticancer agents are continuously developing, and sorafenib is a BRAF inhibitor that is under clinical use. The crystal structure of sorafenib bounded to wild type, and V599 is known, showing a similar interaction pattern in both the case. The mutated 599th residue, in both the case, is also found not interacting directly with the co-crystallized sorafenib molecule. However, the IC50 value of sorafenib was found extremely different in both the case, i.e., 22 nmol/L for wild and 38 nmol/L for V599E protein. Molecular docking study and MMGBSA binding energy results also revealed a significant difference in the binding pattern of sorafenib in both the case. Therefore, to explore the role of distinctively situated 599th residue, we have further conducted comprehensive computational studies. The molecular dynamics simulation, residue interaction network (RIN) analysis, and residue correlation study results revealed the importance of the 599th residue on the therapeutic outcome and overall dynamic of the BRAF protein. Therefore, although the position of 599th residue is very much distinctive from the ligand-binding cavity of BRAF, still it has exceptional control over the overall functional outcome of the protein. The insight obtained here may seem extremely important and guide us while designing ideal BRAF inhibitory anticancer molecules.

Keywords: BRAF, oncogenic, sorafenib, computational studies

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Authors: Alireza Rahimi, Abdolreza Farhadian, Arash Tajik, Elaheh Sadeh, Avni Berisha, Esmaeil Akbari Nezhad

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Although natural polymers have been shown to have some inhibitory properties on sour corrosion, they are not considered very effective green corrosion inhibitors. Accordingly, effective corrosion inhibitors should be developed based on natural resources to mitigate sour corrosion in the oil and gas industry. Here, Arabic gum was employed as an eco-friendly precursor for the synthesis of innovative polyurethanes designed as highly efficient corrosion inhibitors for sour oilfield solutions. A comprehensive assessment, combining experimental and computational analyses, was conducted to evaluate the inhibitory performance of the inhibitor. Electrochemical measurements demonstrated that a concentration of 200 mM of the inhibitor offered substantial protection to mild steel against sour corrosion, yielding inhibition efficiencies of 98% and 95% at 25 ºC and 60 ºC, respectively. Additionally, the presence of the inhibitor led to a smoother steel surface, indicating the adsorption of polyurethane molecules onto the metal surface. X-ray photoelectron spectroscopy results further validated the chemical adsorption of the inhibitor on mild steel surfaces. Scanning Kelvin probe microscopy revealed a shift in the potential distribution of the steel surface towards negative values, indicating inhibitor adsorption and corrosion process inhibition. Molecular dynamic simulation indicated high adsorption energy values for the inhibitor, suggesting its spontaneous adsorption onto the Fe (110) surface. These findings underscore the potential of Arabic gum as a viable resource for the development of polyurethanes under mild conditions, serving as effective corrosion inhibitors for sour solutions.

Keywords: environmental effect, Arabic gum, corrosion inhibitor, sour corrosion, molecular dynamics simulation

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Authors: Si Yin Tee

Abstract:

Bimetallic nanostructures have received tremendous interests as a new class of nanomaterials which may have better technological usefulness with distinct properties from those of individual atoms and molecules or bulk matter. They excelled over the monometallic counterparts because of their improved electronic, optical and catalytic performances. The properties and the applicability of these bimetallic nanostructures not only depend on their size and shape, but also on the composition and their fine structure. These bimetallic nanostructures are potential candidates for bio-applications such as biosensing, bioimaging, biodiagnostics, drug delivery, targeted therapeutics, and tissue engineering. Herein, gold-incorporated copper (Cu/Au) nanostructures were synthesized through the controlled disproportionation of Cu⁺-oleylamine complex at 220 ºC to form copper nanowires and the subsequent reaction with Au³⁺ at different temperatures of 140, 220 and 300 ºC. This is to achieve their synergistic effect through the combined use of the merits of low-cost transition and high-stability noble metals. Of these Cu/Au nanostructures, Cu/Au nanotubes display the best performance towards electrochemical non-enzymatic glucose sensing, originating from the high conductivity of gold and the high aspect ratio copper nanotubes with high surface area so as to optimise the electroactive sites and facilitate mass transport. In addition to high sensitivity and fast response, the Cu/Au nanotubes possess high selectivity against interferences from other potential interfering species and excellent reproducibility with long-term stability. By introducing gold into copper nanostructures at a low level of 3, 1 and 0.1 mol% relative to initial copper precursor, a significant electrocatalytic enhancement of the resulting bimetallic Cu/Au nanostructures starts to occur at 1 mol%. Overall, the present fabrication of stable Cu/Au nanostructures offers a promising low-cost platform for sensitive, selective, reproducible and reusable electrochemical sensing of glucose.

Keywords: bimetallic, electrochemical sensing, glucose oxidation, gold-incorporated copper nanostructures

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Authors: H. Lee, J. Park

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In this present study, for the first time, we retrieved the Formaldehyde (HCHO) Vertical Column Density (HCHOVCD) using Pandora instruments in Seoul, a megacity in northeast Asia, for the period between 2012 and 2014 and investigated the temporal characteristics of HCHOVCD. HCHO Slant Column Density (HCHOSCD) was obtained using the Differential Optical Absorption Spectroscopy (DOAS) method. HCHOSCD was converted to HCHOVCD using geometric Air Mass Factor (AMFG) as Pandora is the direct-sun measurement. The HCHOVCDs is low at 12:00 Local Time (LT) and is high in the morning (10:00 LT) and late afternoon (16:00 LT) except for winter. The maximum (minimum) values of Pandora HCHOVCD are 2.68×1016 (1.63×10¹⁶), 3.19×10¹⁶ (2.23×10¹⁶), 2.00×10¹⁶ (1.26×10¹⁶), and 1.63×10¹⁶ (0.82×10¹⁶) molecules cm⁻² in spring, summer, autumn, and winter, respectively. In terms of seasonal variations, HCHOVCD was high in summer and low in winter which implies that photo-oxidation plays an important role in HCHO production in Seoul. In comparison with the Ozone Monitoring Instrument (OMI) measurements, the HCHOVCDs from the OMI are lower than those from Pandora. The correlation coefficient (R) between monthly HCHOVCDs values from Pandora and OMI is 0.61, with slop of 0.35. Furthermore, to understand HCHO mixing ratio within Planetary Boundary Layer (PBL) in Seoul, we converted Pandora HCHOVCDs to HCHO mixing ratio in the PBL using several meteorological input data from the Atmospheric InfraRed Sounder (AIRS). Seasonal HCHO mixing ratio in PBL converted from Pandora (OMI) HCHOVCDs are estimated to be 6.57 (5.17), 7.08 (6.68), 7.60 (4.70), and 5.00 (4.76) ppbv in spring, summer, autumn, and winter, respectively.

Keywords: formaldehyde, OMI, Pandora, remote sensing

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Authors: R. Gounina-Allouane, N. Ouali, F. Z. Berrabah, A. Bentaleb

Abstract:

For a long time, the Gram-positive spore-forming bacteria Bacillus thuringiensis (Bt) has been widely used in biological control against devastating and disease vectors insects. This is due to the insecticidal activity of its crystalline parasporal inclusion (crystals) predominantly comprised of one or more proteins (Cry and Cyt proteins) also called δ-endotoxins, produced during sporulation. The shape and composition of Bt crystals vary among strains and crystalline proteins are extremely varied (more than 475 cry gene were discovered). The insecticidal activity of Bt crystals is very well studied, thus their insecticidal mode of action is well established, however, their antimicrobial effect is largely unknown. The lack of data on the antimicrobial effect of crystalline proteins of Bt and the need for searching new antimicrobial molecules encouraged us to carried out this study. The antibacterial effect of δ-endotoxines produced by two Bt stains; a strain isolated from soil at northern of Algeria (Bt 7.2.B), and a strain isolated from a bioinsecticide (Bacillus thuringiensis var aizawai), activated by proteolysis, was assayed on clinical bacterial strains and ATCC collection ones respectively. Gram positive and negative clinical bacterial strains (Escherichia coli, Klebsiella pneumonaie, Pseudomonas aeruginosa, Staphylococcus aureus) were sensitive to activated Bt 72B endotoxins. Similarly, bacterial strains from ATCC collection (Escherichia coli ATCC 25922, Pseudomonas aerugenosa ATCC 27853, Staphylococcus aureus ATCC 25923) were sensitive to activated B. thuringiensis var aizawai δ-endotoxines. The activated δ-endotoxins were separated by SDS-PAGE.

Keywords: Bacillus thuringiensis, crystals, cry proteins, δ-endotoxins, antibacterial activity

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Authors: Coppa Federica, Iannello Giulia, Pennisi Stefania, Giuffrida Graziella, Lo Faro Riccardo, Cartelli Simone, Ferruggia Greta, Brundo Maria Violetta

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In recent years, a new field of basic research has emerged: the biology and physiology of extracellular vesicles and their application in diagnostics and therapy. In particular, exosomes attract the scientific community as nanovesicles of endosomal origin, which can be secreted by a variety of cells and are found in all biological fluids. Exosomes have recently gained attention also in the cosmetic field: in fact, they are used in creams, serums and masks for topical use, proving to have a series of therapeutic and anti-aging benefits. To date, the oral administration of exosomes is the subject of attention because it represents a non-invasive and efficient method for delivering bioactive molecules into the intestine. We decided to focus our research on the creation of a food supplement that contains various bioactive factors, vitamins, and a new technology called AMPLEX PLUS, containing a mixture of 20 different biologically active factors (GF20) and exosomes isolated and purified from bovine colostrum. We have demonstrated in vitro that this new supplement acts on telomerase, slowing down cell aging. Amplex plus increased the proliferation rate of cells and the addition of it reduced the rate of telomere shortening. Under oxidative stress conditions (H2O2 – induced), the TSR increased; however, treatment with colostrum appeared to attenuate this increase. In particular, after 2 weeks of treatment, AMPLEX plus increased the proliferation rate of cells and exerted a protective effect on telomere length erosion, reducing the rate of its shortening.

Keywords: AMPLEX PLUS, colostrum, exosomes, telomerase

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Authors: Jing Ma, Guotong Qin

Abstract:

We reported electro-confinement desalination (ECMD), a desalination method combining electric field effects and confinement effects using nanoporous carbon membranes as electrode. A carbon membrane with average pore size of 8.3 nm was prepared by organic sol-gel method. The precursor of support was prepared by curing porous phenol resin tube. Resorcinol-formaldehyde sol was coated on porous tubular resin support. The membrane was obtained by carbonisation of coated support. A well-combined top layer with the thickness of 35 μm was supported by macroporous support. Measurements of molecular weight cut-off using polyethylene glycol showed the average pore size of 8.3 nm. High salt rejection can be achieved because the water molecules need not overcome high energy barriers in confined space, while huge inherent dehydration energy was required for hydrated ions to enter the nanochannels. Additionally, carbon membrane with additional electric field can be used as an integrated membrane electrode combining the effects of confinement and electric potential gradient. Such membrane electrode can repel co-ions and attract counter-ions using pressure as the driving force for mass transport. When the carbon membrane was set as cathode, the rejection of SO₄²⁻ was 94.89%, while the removal of Na⁺ was less than 20%. We set carbon membrane as anode chamber to treat the effluent water from the cathode chamber. The rejection of SO₄²⁻ and Na⁺ reached to 100% and 88.86%, respectively. ECMD will be a promising energy efficient method for salt rejection.

Keywords: nanoporous carbon membrane, confined effect, electric field, desalination, membrane reactor

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Authors: Parthiban Srinivasan

Abstract:

With recent advances in computational power and access to enough data in biosciences, artificial intelligence methods are increasingly being used in drug discovery research. These methods are essentially a series of advanced statistics based exercises that review the past to indicate the likely future. Our goal is to develop a model that accurately predicts biological activity and toxicity parameters for novel compounds. We have compiled a robust library of over 150,000 chemical compounds with different pharmacological properties from literature and public domain databases. The compounds are stored in simplified molecular-input line-entry system (SMILES), a commonly used text encoding for organic molecules. We utilize an automated process to generate an array of numerical descriptors (features) for each molecule. Redundant and irrelevant descriptors are eliminated iteratively. Our prediction engine is based on a portfolio of machine learning algorithms. We found Random Forest algorithm to be a better choice for this analysis. We captured non-linear relationship in the data and formed a prediction model with reasonable accuracy by averaging across a large number of randomized decision trees. Our next step is to apply deep neural network (DNN) algorithm to predict the biological activity and toxicity properties. We expect the DNN algorithm to give better results and improve the accuracy of the prediction. This presentation will review all these prominent machine learning and deep learning methods, our implementation protocols and discuss these techniques for their usefulness in biomedical and health informatics.

Keywords: deep learning, drug discovery, health informatics, machine learning, toxicity prediction

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Authors: Yuri S. Djikaev

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A large subset of aqueous aerosols can be initially (immediately upon formation) coated with various organic amphiphilic compounds whereof the hydrophilic moieties are attached to the aqueous aerosol core while the hydrophobic moieties are exposed to the air thus forming a hydrophobic coating thereupon. We study the thermodynamics of water condensation on such an aerosol whereof the hydrophobic organic coating is being concomitantly processed by chemical reactions with atmospheric reactive species. Such processing (chemical aging) enables the initially inert aerosol to serve as a nucleating center for water condensation. The most probable pathway of such aging involves atmospheric hydroxyl radicals that abstract hydrogen atoms from hydrophobic moieties of surface organics (first step), the resulting radicals being quickly oxidized by ubiquitous atmospheric oxygen molecules to produce surface-bound peroxyl radicals (second step). Taking these two reactions into account, we derive an expression for the free energy of formation of an aqueous droplet on an organic-coated aerosol. The model is illustrated by numerical calculations. The results suggest that the formation of aqueous cloud droplets on such aerosols is most likely to occur via Kohler activation rather than via nucleation. The model allows one to determine the threshold parameters necessary for their Kohler activation. Numerical results also corroborate previous suggestions that one can neglect some details of aerosol chemical composition in investigating aerosol effects on climate.

Keywords: aqueous aerosols, organic coating, chemical aging, cloud condensation nuclei, Kohler activation, cloud droplets

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Authors: Konstans Ruseva, Kristina Ivanova, Katerina Todorova, Margarita Gabrashanska, Tzanko Tzanov, Elena Vassileva

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Zwitterionic polymers (ZP) are well-known with their ultralow biofouling. They are successfully competing with poly(ethylene glycols) (PEG), which are considered as the “golden standard” in this respect. These unique properties are attributed to their strong hydration capacity, defined by the dipole-dipole interactions, arising between the ZP pendant groups as well as to the dipoles interaction with water molecules. Beside, ZP are highly resistant to bacterial adhesion thus ensuring an excellent anti-biofilm formation ability. Moreover, ZP are able to respond upon external stimuli such as temperature, pH, salt concentration changes which in combination with their anti-biofouling effect render this type of polymers as materials with a high potential in biomedical applications. The present work is focused on the development of zwitterionic hydrogels for efficient treatment of highly exudating and hard-to-heal chronic wounds. To this purpose, two types of ZP networks with different crosslinking degree were synthesized - polysulfobetaine (PSB) and polycarboxybetaine (PCB) ones. They were characterized in terms of their physico-mechanical properties, e.g. microhardness, swelling ability, smart behaviour. Furthermore, the potential of ZP networks to resist biofilm formation towards Staphylococcus aureus and Escherichia coli was studied. Their ability to reduce the high levels of myeloperoxidase and metalloproteinase, two enzymes that are part of the chronic wounds enviroenment, was revealed. Moreover, the in vitro cytotoxic assessment of PSB and PCB networks along with their in vivo performance in rats was also studied to reveal their high biocompatibility.

Keywords: absorption properties, biocompatibility, enzymatic inhibition activity, wound healing, zwitterionic polymers

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Authors: Salima Tabti, Chaima Maouche, Tinhinene Louaileche, Amel Djedouani, Ismail Warad

Abstract:

Novel Schiff base ligand HL has been synthesized by condensation of aromatic amine and DHA. It was characterized by UV-Vis, FT-IR, SM, NMR (1H, 13C) and also by single-crystal X-ray diffraction. The crystal structure shows that compound crystallized in a triclinic system in P-1 space group and with a two unit per cell (Z = 2).The asymmetric unit, contains one independent molecules, the conformation is determined by an intermolecular N-H…O hydrogen bond with an S(6) ring motif. The molecule have an (E) conformation about the C=N bond. The dihedral angles between the phenyl and pyran ring planes is 89.37 (1), the two plans are approximately perpendicular. The catecholase activity of is situ copper complexes of this ligand has been investigated against catechol. The progress of the oxidation reactions was closely monitored over time following the strong peak of catechol using UV-Vis. Oxidation rates were determined from the initial slope of absorbance. time plots, then analyzed by Michaelis-Menten equations. Catechol oxidation reactions were realized using different concentrations of copper acetate and ligand (L/Cu: 1/1, 1/2, 2/1). The results show that all complexes were able to catalyze the oxidation of catechol. Acetate complexes have the highest activity. Catalysis is a branch of chemical kinetics that, more generally, studies the influence of all physical or chemical factors determining reaction rates. It solves a lot of problems in the chemistry reaction process, especially for a green, economic and less polluting chemistry. For this reason, the search for new catalysts for known organic reactions, occupies a very advanced place in the themes proposed by the chemists.

Keywords: dehydroacetic acid, catechol, copper, catecholase activity, x-ray

Procedia PDF Downloads 111

Authors: R. Gounina-Allouane, N. Ouali, F. Z. Berrabah, A. Bentaleb

Abstract:

For a long time, the Gram-positive spore-forming bacteria Bacillus thuringiensis (Bt) has been widely used in biological control against devastating and disease vectors insects. This is due to the insecticidal activity of its crystalline parasporal inclusion (crystals) predominantly comprised of one or more proteins (Cry and Cyt proteins) also called δ-endotoxins, produced during sporulation. The shape and composition of Bt crystals vary among strains and crystalline proteins are extremely varied (more than 475 cry gene were discovered). The insecticidal activity of Bt crystals is very well studied, thus their insecticidal mode of action is well established, however, their antimicrobial effect is largely unknown. The lack of data on the antimicrobial effect of crystalline proteins of Bt and the need for searching new antimicrobial molecules encouraged us to carried out this study. The antibacterial effect of δ-endotoxines produced by two Bt stains; a strain isolated from soil at northern of Algeria (Bt 7.2.B), and a strain isolated from a bioinsecticide (Bacillus thuringiensis var aizawai), activated by proteolysis, was assayed on clinical bacterial strains and ATCC collection ones respectively. Gram positive and negative clinical bacterial strains (Escherichia coli, Klebsiella pneumonaie, Pseudomonas aeruginosa, Staphylococcus aureus) were sensitive to activated Bt 72B endotoxins. Similarly, bacterial strains from ATCC collection (Escherichia coli ATCC 25922, Pseudomonas aerugenosa ATCC 27853, Staphylococcus aureus ATCC 25923) were sensitive to activated B. thuringiensis var aizawai δ-endotoxines. The activated δ-endotoxins were separated by SDS-PAGE.

Keywords: Bacillus thuringiensis, crystals, cry proteins, δ-endotoxins, antibacterial activity

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Authors: Palash Kumar Mollick, Leire Olazar, Laura Santamaria, Pablo Comendador, Manomita Mollick, Gartzen Lopez, Martin Olazar

Abstract:

The entire world is skeptical towards a silver line technology of converting plastic waste into valuable synthetic gas. At this junction, besides an adequately studied conventional catalytic process for steam reforming, a non-thermal plasma is being introduced. Organic volatiles are produced in the first step, pyrolysing the plastic materials. Resultant lightweight olefins and carbon monoxide are the major components that undergo a steam reforming process to achieve syngas. A non-thermal plasma consists of ionized gases and free electrons with an electronic temperature as high as 10³ K. Organic volatiles are, in general, endorganics inactive and thus demand huge bond-breaking energy. Conventional catalyst is incapable of providing the required activation energy, leading to poor thermodynamic equilibrium, whereas a non-thermal plasma can actively collide with reactants to produce a rich mix of reactive species, including vibrationally or electronically excited molecules, radicals, atoms, and ions. In addition, non-thermal plasma provides nonequilibrium conditions leading to electric discharge only in certain degrees of freedom without affecting the intrinsic chemical conditions of the participating reactants and products. In this work, we report thermodynamic and kinetic aspects of the conversion of organic volatiles into syngas using a non-thermal plasma. Detailed characteristics of plasma and its effect on the overall yield of the process will be presented.

Keywords: non thermal plasma, plasma catalysis, steam reforming, syngas, plastic waste, green energy

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Authors: Mauricio Gómez, Esmeralda López, Ian Becar, Jaime Pizarro, Paula A. Zapata

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A biodegradable material is developed with adsorptive capacity for metals ion for intended use in mining tailings mitigating the environmental impact with economic retribution, two types of fibers were elaborated by electrospinning: (1) a cellulose acetate (CA) matrix and (2) a cellulose acetate (CA)/chitosan (CH) matrix evaluating the effect of CH in CA on its physicochemical properties. Through diffuse reflectance infrared fourier transform spectroscopy (DRIFTS) the incorporation of chitosan in the matrix was identified, observing the band of the amino group at 1500 - 1600 [cm-1]. By scanning electron microscopy (SEM), Hg porosimetry, and CO2 isotherm at 273 [K], the intrafiber microporosity and interfiber macroporosity were identified, with an increase in the distribution of macropores for CA/CH fibers. In the tensile test, CH into the matrix produces a more ductile and tenacious behavior, where the % elongation at break increased by 33% with the other parameters constant. Thermal analysis by differential scanning calorimetry (DSC) and Thermogravimetric Analysis (TGA) showed that the incorporation of chitosan produces higher retention of water molecules due to the functional groups (amino groups (- NH3)), but there is a decrease in the specific heat and thermoplastic properties of the matrix since the glass transition temperature and softening temperature disappear. The effect of the optimum pH for CA and CA/CH fibers were studied in a batch system. In the adsorption kinetic study, the best isotherm model adapted to the experimental results corresponds to the Sips model and the kinetics corresponds to pseudo-second order

Keywords: environmental materials, wastewater treatment, electrospun fibers, biopolymers (cellulose acetate/chitosan), metals recovery

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Authors: Suzan Ghaddar, Aline Pinon, Manuel Gallardo-villagran, Mona Diab-assaf, Bruno Therrien, Bertrand Liagre

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Colorectal cancer (CRC) is the third most common cancer and exhibits a consistently rising incidence worldwide. Despite notable advancements in CRC treatment, frequent occurrences of side effects and the development of therapy resistance persistently challenge current approaches. Eventually, innovations in focal therapies remain imperative to enhance the patient’s overall quality of life. Photodynamic therapy (PDT) emerges as a promising treatment modality, clinically used for the treatment of various cancer types. It relies on the use of photosensitive molecules called photosensitizers (PS), which are photoactivated after accumulation in cancer cells, to induce the production of reactive oxygen species (ROS) that cause cancer cell death. Among commonly used metal-based drugs in cancer therapy, ruthenium (Ru) possesses favorable attributes that demonstrate its selectivity towards cancer cells and render it suitable for anti-cancer drug design. In vitro studies using distinct arene-Ru complexes, encapsulating porphin PS, are conducted on human HCT116 and HT-29 colorectal cancer cell lines. These studies encompass the evaluation of the antiproliferative effect, ROS production, apoptosis, cell cycle progression, molecular localization, and protein expression. Preliminary results indicated that these complexes exert significant photocytotoxicity on the studied colorectal cancer cell lines, representing them as promising and potential candidates for anti- cancer agents.

Keywords: colorectal cancer, photodynamic therapy, photosensitizers, arene-ruthenium complexes, apoptosis

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Authors: Kh. Dehkordi, R. Sharifi Gholam, S. Arshadi

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Objective: Oxidative stress is produced under diabetic conditions and possibly causes various forms of tissue damage inpatients with diabetes. Antioxidants defend against the harmful effect of free radicals, which are associated with heart disease, cancer, arthritis, aging and many other diseases1). Antioxidants are very stable molecules capable of neutralizing free radicals by donating an electron to them.The aim of this study was to examine the effect of swimming training, fenugreek seed extract and glibenclamide on plasma glucose and cardiac antioxidants activity in diabetic rats. Design: For this purpose, fifty male wistar rats were divided into five groups, two groups of control rats (diabetic control [DC] and healthy control [HC]), one group of endurance swimming training (EST), one group of fenugreek seed extract highdose (F1, 1.74 g/kg b.w), one group of fenugreek seed extract middle dose (F2, 0.87 g/kg b.w), one group of glibenclamide (G, 0.5 mg/kg b.w). Materials and Methods: Diabetes induced by streptozotocine (STZ), data was analyzed using the one-way ANOVA followed by a Tukey test. Significance level was 0.05. Results: All of the groups' exception of HC showed significant decrease in body weight (P < 0.05), but the diabetic control and swimming training group exhibited a more decrease. All of the groups have shown a significant decrease in plasma glucose than DC group (P < 0.05) but this reduction was more in G group than DC no HC group. S, G and HC groups have shown significant increase in cardiac antioxidant than DC group (P < 0.05) but there wasn't significant difference in other groups (P > 0.05). Conclusion: The present results indicate that regular swimming training lead to decrease in plasma glucose and enhanced cardiac antioxidants in diabetic rats.

Keywords: swimming, glucose, cardiac, antioxidants

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Authors: Maxime Merheb, Rachel Matar

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Retrieving ancient DNA sequences which in return permit the entire genome sequencing from fossils have extraordinarily improved in recent years, thanks to sequencing technology and other methodological advances. In any case, the quest to search for ancient DNA is still obstructed by the damage inflicted on DNA which accumulates after the death of a living organism. We can characterize this damage into three main categories: (i) Physical abnormalities such as strand breaks which lead to the presence of short DNA fragments. (ii) Modified bases (mainly cytosine deamination) which cause errors in the sequence due to an incorporation of a false nucleotide during DNA amplification. (iii) DNA modifications referred to as blocking lesions, will halt the PCR extension which in return will also affect the amplification and sequencing process. We can clearly see that the issues arising from breakage and coding errors were significantly decreased in recent years. Fast sequencing of short DNA fragments was empowered by platforms for high-throughput sequencing, most of the coding errors were uncovered to be the consequences of cytosine deamination which can be easily removed from the DNA using enzymatic treatment. The methodology to repair DNA sequences is still in development, it can be basically explained by the process of reintroducing cytosine rather than uracil. This technique is thus restricted to amplified DNA molecules. To eliminate any type of damage (particularly those that block PCR) is a process still pending the complete repair methodologies; DNA detection right after extraction is highly needed. Before using any resources into extensive, unreasonable and uncertain repair techniques, it is vital to distinguish between two possible hypotheses; (i) DNA is none existent to be amplified to begin with therefore completely un-repairable, (ii) the DNA is refractory to PCR and it is worth to be repaired and amplified. Hence, it is extremely important to develop a non-enzymatic technique to detect the most degraded DNA.

Keywords: ancient DNA, DNA barcodong, enzymatic repair, PCR

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Authors: Nalan Kaya, Elif Erdem, Mehmet Ali Kisacam, Gonca Ozan, Enver Ozan

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Tobacco smokers continuously inhale thousands of carcinogens and free radicals. It is estimated that about 1017 oxidant molecules are present in each puff of tobacco smoke. It is known that smoking has adverse effects on the structure and functions of the liver. Ellagic acid (EA) has antioxidant, antiapoptotic, anticarcinogenic, antibacterial and antiinflammatory effects. The aim of our study was to investigate the possible protective effect of ellagic acid against tobacco smoke-mediated oxidative stress in the rat liver. Twenty-four male adult (8 weeks old) Spraque-Dawley rats were divided randomly into 4 equal groups: group I (control), group II (tobacco smoke), group III (tobacco smoke + corn oil) and group IV (tobacco smoke + ellagic acid). The rats in group II, III and IV, were exposed to tobacco smoke 1 hour twice a day for 12 weeks. In addition to tobacco smoke exposure, 12 mg/kg ellagic acid (dissolved in corn oil), was applied to the rats in group IV by oral gavage. An equal amount of corn oil used in solving ellagic acid was applied to the rats by oral gavage in group III. At the end of the experimental period, rats were decapitated, and liver tissues were removed. Histological and biochemical analyzes were performed. Sinusoidal dilatation, inflammatory cell infiltration in portal area, increased Kuppfer cells were examined in tobacco smoke group and tobacco smoke+ corn oil groups. The results, observed in tobacco smoke and tobacco smoke+corn oil groups, were found significantly decreased in tobacco smoke+EA group. Group-II and group-III MDA levels were significantly higher, and GSH activities were not different than group-I. Compared to group-II, group-IV MDA level was decreased, and GSH activities was increased significantly. The results indicate that ellagic acid could protect the liver tissue from the tobacco smoke harmful effects.

Keywords: ellagic acid, liver, rat, tobacco smoke

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Authors: G. A. Ravishankar, A. Ramakrishna

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Melatonin (MEL) and Serotonin (SER), also known as [5-Hydroxytryptamine (5-HT)] are reported to be in a range of plant types which are edible. Their occurrence in plants species appears to be ubiquitous. Their presence in high quantities in plants assumes significance owing to their physiological effects upon consumption by human beings. MEL is a well known animal hormone mainly released by the pineal gland known to influence circadian rhythm, sleep, apart from immune enhancement. Similarly, SER is a neurotransmitter that regulates mood, sleep and anxiety in mammals. It is implicated in memory, behavioral changes, scavenging reactive oxygen species, antipsychotic, etc. Similarly Role of SER and MEL in plant morphogenesis, and various physiological processes through intense research is beginning to unfold. These molecules are in common foods viz banana, pineapple, plum, nuts, milk, grape wine. N- Feruloyl serotonin and p-coumaroyl serotonin found in certain seeds are found to possess antioxidant, anti-inflammatory, antitumor, antibacterial, and anti-stress potential apart from reducing depression and anxiety. MEL is found in Mediterranean diets, nuts, cherries, tomato berries, and olive products. Consumption of foods rich in MEL is known to increase blood MEL levels which have been implicated in protective effect against cardiovascular damage, cancer initiation and growth. MEL is also found in wines, green tea, beer, olive oil etc. Moreover, presence of SER and MEL in Coffee beans (green and roasted beans) and decoction has been reported us. In this communication we report the occurrence of indole amines in edible plants and their implications in human health.

Keywords: serotonin, melatonin, edible plants, neurotransmitters, physiological effects

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Authors: Angelo Gabriel Buenaventura, Allan Christopher Yago

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A carbon paste electrode (CPE) composed of Multiwalled Carbon Nanotube (MWCNT) conducting particle and Polydimethylsiloxane (PDMS) binder was used for simultaneous detection of Dopamine (DA) and Uric Acid (UA) in the presence of Ascorbic Acid (AA) at physiological level. The MWCNT-PDMS CPE was initially activated via potentiodynamic cycling in a basic (NaOH) solution, which resulted in enhanced electrochemical properties. Electrochemical Impedance Spectroscopy measurements revealed a significantly lower charge transfer resistance (Rct) for the OH--activated MWCNT-PDMS CPE (Rct = 5.08kΩ) as compared to buffer (pH 7)-activated MWCNT-PDMS CPE (Rct = 25.9kΩ). Reversibility analysis of Fe(CN)63-/4- redox couple of both Buffer-Activated CPE and OH--Activated CPE showed that the OH—Activated CPE have peak current ratio (Ia/Ic) of 1.11 at 100mV/s while 2.12 for the Buffer-Activated CPE; this showed an electrochemically reversible behavior for Fe(CN)63-/4- redox couple even at relatively fast scan rate using the OH--activated CPE. Enhanced voltammetric signal for DA and significant peak separation between DA and UA was obtained using the OH--activated MWCNT-PDMS CPE in the presence of 50 μM AA via Differential Pulse Voltammetry technique. The anodic peak currents which appeared at 0.263V and 0.414 V were linearly increasing with increasing concentrations of DA and UA, respectively. The linear ranges were obtained at 25 μM – 100 μM for both DA and UA. The detection limit was determined to be 3.86 μM for DA and 5.61 μM for UA. These results indicate a practical approach in the simultaneous detection of important bio-organic molecules using a simple CPE composed of MWCNT and PDMS with base anodization as activation technique.

Keywords: anodization, ascorbic acid, carbon paste electrodes, dopamine, uric acid

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Authors: Ishani Majumdar, Jaishree Paul

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Introduction: Ulcerative Colitis (UC) is an inflammatory disease of the colon resulting from an autoimmune response towards individual’s own microbiota. Excessive inflammation is characterized by hyper-activation of NFkB, a transcription factor regulating expression of various pro-inflammatory genes. The ubiquitin editing complex consisting of TNFAIP3, ITCH, RNF11 and TAX1BP1 maintains homeostatic levels of active NFkB through feedback inhibition and assembles in response to various stimuli that activate NFkB. TNFAIP3 deubiquitinates key signaling molecules involved in NFkB activation pathway. ITCH, RNF11 and TAX1BP1 provide substrate specificity, acting as adaptors for TNFAIP3 function. Aim: This study aimed to find expression of members of the ubiquitin editing complex at the transcript level in inflamed colon tissues of UC patients. Materials and Methods: Colonic biopsy samples were collected from 30 UC patients recruited at Department of Gastroenterology, AIIMS (New Delhi). Control group (n= 10) consisted of individuals undergoing examination for functional disorders. Real Time PCR was used to determine relative expression with GAPDH as housekeeping gene. Results: Expression of members of the ubiquitin editing complex was significantly altered during active disease. Expression of TNFAIP3 was upregulated while concomitant decrease in expression of ITCH, RNF11, TAX1BP1 was seen in UC patients. Discussion: This study reveals that increase in expression of TNFAIP3 was unable to control inflammation during active UC. Further, insufficient upregulation of ITCH, RNF11, TAX1BP1 may limit the formation of the ubiquitin complex and contribute to pathogenesis of UC.

Keywords: altered expression, inflammation, ubiquitin editing complex, ulcerative colitis

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Authors: Guillaume Caulier, Lola Brasseur, Patrick Flammang, Pascal Gerbaux, Igor Eeckhaut

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Saponins and quinones are two major groups of secondary metabolites widely distributed in the biosphere. More specifically, triterpenoid saponins and anthraquinones are mainly found in a wide variety of plants, bacteria and fungi. In the animal kingdom, these natural organic compounds are rare and only found in small quantities in arthropods, marine sponges and echinoderms. In this last group, triterpenoid saponins are specific to holothuroids (sea cucumbers) while anthraquinones are the chemical signature of crinoids (feather stars). Depending on the species, they present different molecular cocktails. Despite presenting different chemical properties, these molecules share numerous similarities. This study compares the biological distribution, the pharmacological effects and the ecological roles of holothuroid saponins and crinoid anthraquinones. Both of them have been defined as allomones repelling predators and parasites (i.e. chemical defense) and have interesting pharmacological properties (e.g. anti-bacterial, anti-fungal, anti-cancer). Our study investigates the chemical ecology of two symbiotic associations models; between the snapping shrimp Synalpheus stimpsonii associated with crinoids and the Harlequin crab Lissocarcinus orbicularis associated with holothuroids. Using behavioral experiments in olfactometers, chemical extractions and mass spectrometry analyses, we discovered that saponins and anthraquinones present a second ecological role: the attraction of obligatory symbionts towards their hosts. They can, therefore, be defined as kairomones. This highlights a new paradigm in marine chemical ecology: Chemical repellents are attractants to obligatory symbionts because they constitute host specific chemical signatures.

Keywords: anthraquinones, kairomones, marine symbiosis, saponins, attractant

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Authors: Carolina V. Viegas, Monique Gonçalves, Gisel Chenard Diaz, Yordanka Reyes Cruz, Donato Alexandre Gomes Aranda

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To develop the massive cultivation of microalgae, it is necessary to isolate and characterize the species, improving genetic tools in search of specific characteristics. Therefore, the detection, identification and quantification of the compounds that compose the Scenedesmus sp. were prerequisites to verify the potential of these microalgae. The main objective of this work was to carry out the characterization of Scenedesmus sp. as to the content of ash, carbohydrates, proteins and lipids as well as the determination of the composition of their lipid classes and main fatty acids. The biomass of Scenedesmus sp, showed 15,29 ± 0,23 % of ash and CaO (36,17 %) was the main component of this fraction, The total protein and carbohydrate content of the biomass was 40,74 ± 1,01 % and 23,37 ± 0,95 %, respectively, proving to be a potential source of proteins as well as carbohydrates for the production of ethanol via fermentation, The lipid contents extracted via Bligh & Dyer and in situ saponification were 8,18 ± 0,13 % and 4,11 ± 0,11 %, respectively. In the lipid extracts obtained via Bligh & Dyer, approximately 50 % of the composition of this fraction consists of fatty compounds, while the other half is composed of an unsaponifiable fraction composed mainly of chlorophylls, phytosterols and carotenes. From the lowest yield, it was possible to obtain a selectivity of 92,14 % for fatty components (fatty acids and fatty esters) confirmed through the infrared spectroscopy technique. The presence of polyunsaturated acids (~45 %) in the lipid extracts indicated the potential of this fraction as a source of nutraceuticals. The results indicate that the biomass of Scenedesmus sp, can become a promising potential source for obtaining polyunsaturated fatty acids, carotenoids and proteins as well as the simultaneous obtainment of different compounds of high commercial value.

Keywords: microalgae, Desmodesmus, lipid classes, fatty acid profile, proteins, carbohydrates

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