Search results for: fused tri-heterocyclic compounds

Authors: R. Sharma, S. Kumar, C. Sharma

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A number of toxic chlorophenolic compounds are formed during pulp bleaching. The nature and concentration of these chlorophenolic compounds largely depends upon the amount and nature of bleaching chemicals used. These compounds are highly recalcitrant and difficult to remove but are partially removed by the biochemical treatment processes adopted by the paper industry. Identification and estimation of these chlorophenolic compounds has been carried out in the primary and secondary clarified effluents from the paper mill by GCMS. Twenty-six chorophenolic compounds have been identified and estimated in paper mill waste waters. Electrochemical treatment is an efficient method for oxidation of pollutants and has successfully been used to treat textile and oil waste water. Electrochemical treatment using less expensive anode material, stainless steel electrodes has been tried to study their removal. The electrochemical assembly comprised a DC power supply, a magnetic stirrer and stainless steel (316 L) electrode. The optimization of operating conditions has been carried out and treatment has been performed under optimized treatment conditions. Results indicate that 68.7% and 83.8% of cholorphenolic compounds are removed during 2 h of electrochemical treatment from primary and secondary clarified effluent respectively. Further, there is a reduction of 65.1, 60 and 92.6% of COD, AOX and color, respectively for primary clarified and 83.8%, 75.9% and 96.8% of COD, AOX and color, respectively for secondary clarified effluent. EC treatment has also been found to increase significantly the biodegradability index of wastewater because of conversion of non- biodegradable fraction into biodegradable fraction. Thus, electrochemical treatment is an efficient method for the degradation of cholorophenolic compounds, removal of color, AOX and other recalcitrant organic matter present in paper mill waste water.

Keywords: chlorophenolics, effluent, electrochemical treatment, wastewater

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Authors: Joseph Marae Djouda, Ashraf Kasmi, François Hild

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Fused filament fabrication is one of the most widespread additive manufacturing techniques because of its low-cost implementation. Its initial development was based on part fabrication with thermoplastic materials. The influence of the manufacturing parameters such as the filament orientation through the nozzle, the deposited layer thickness, or the speed deposition on the mechanical properties of the parts has been widely experimentally investigated. It has been recorded the remarkable variations of the anisotropy in the function of the filament path during the fabrication process. However, there is a lack in the development of constitutive models describing the mechanical properties. In this study, integrated digital image correlation (I-DIC) is used for the identification of mechanical constitutive parameters of two configurations of ABS samples: +/-45° and so-called “oriented deposition.” In this last, the filament was deposited in order to follow the principal strain of the sample. The identification scheme based on the gap reduction between simulation and the experiment directly from images recorded from a single sample (single edge notched tension specimen) is developed. The macroscopic and mesoscopic analysis are conducted from images recorded in both sample surfaces during the tensile test. The elastic and elastoplastic models in isotropic and orthotropic frameworks have been established. It appears that independently of the sample configurations (filament orientation during the fabrication), the elastoplastic isotropic model gives the correct description of the behavior of samples. It is worth noting that in this model, the number of constitutive parameters is limited to the one considered in the elastoplastic orthotropic model. This leads to the fact that the anisotropy of the architectured 3D printed ABS parts can be neglected in the establishment of the macroscopic behavior description.

Keywords: elastic anisotropy, fused filament fabrication, Acrylonitrile butadiene styrene, I-DIC identification

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Authors: D. S. Fardhyanti, Megawati, W. B. Sediawan

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Coal tar is a liquid by-product of the process of coal gasification and carbonation. This liquid oil mixture contains various kinds of useful compounds such as aromatic compounds and phenolic compounds. These compounds are widely used as raw material for insecticides, dyes, medicines, perfumes, coloring matters, and many others. This research investigates thermodynamic modelling of liquid-liquid equilibria (LLE) in the separation of phenol from the coal tar by solvent extraction. The equilibria are modeled by ternary components of Wohl, Van Laar, and Three-Suffix Margules models. The values of the parameters involved are obtained by curve-fitting to the experimental data. Based on the comparison between calculated and experimental data, it turns out that among the three models studied, the Three-Suffix Margules seems to be the best to predict the LLE of p-Cresol mixtures for those system.

Keywords: coal tar, phenol, Wohl, Van Laar, Three-Suffix Margules

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Authors: Desta Gebretekle Shiferaw, Balakrishna Kalluraya

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Pyrazole is an aromatic five-membered heterocycle with two nitrogen and three carbon atoms in its ring structure. According to the literature, pyrazoline, pyrazole, and thiazole-containing moieties are found in various drug structures and are responsible for nearly all pharmacological effects. The pyrazoline linked to pyrazole moiety carbothioamides was synthesized via the reaction of pyrazole-bearing chalcones (3-(5-chloro-3-methyl-¹-phenyl-1H-pyrazol-4-yl)-¹-(substituted aryl) prop-2-ene-¹-one derivatives) with a nucleophile thiosemicarbohyrazide by heating in ethanol using fused sodium acetate as a catalyst. Then the carbothioamide derivatives were converted into the pyrazoline hybrid to pyrazole and thiazole derivatives by condensing with substituted phenacyl bromide in alcohol in a basic medium. Next, the chemical structure of the newly synthesized molecules was confirmed by IR, 1H-NMR, and mass spectral data. Further, they were screened for their in vitro antioxidant activity. Compared to butylated hydroxy anisole (BHA)., the antioxidant data showed that the synthesized compounds had good to moderate activity.

Keywords: pyrazoline-pyrazole carbothioamide derivatives, pyrazoline-pyrazole-thiazole derivatives, spectral studies, antioxidant activity

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Authors: Zhengkun Guo, Yanbin Li, Wenqing Wang, Bo Zou

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The statically fused converted position and doppler measurements Kalman filter (SF-CMKF) with additive debiased measurement conversion has been previously presented to combine the resulting states of converted position measurements Kalman filter (CPMKF) and converted doppler measurement Kalman filter (CDMKF) to yield the final state estimates under minimum mean squared error (MMSE) criterion. However, the exact compensation for the bias in the polar-to-cartesian and spherical-to-cartesian conversion are multiplicative and depend on the statistics of the cosine of the angle measurement errors. As a result, the consistency and performance of the SF-CMKF may be suboptimal in large-angle error situations. In this paper, the multiplicative unbiased position and Doppler measurement conversion for 2D (polar-to-cartesian) tracking are derived, and the SF-CMKF is improved to use those conversions. Monte Carlo simulations are presented to demonstrate the statistical consistency of the multiplicative unbiased conversion and the superior performance of the modified SF-CMKF (SF-UCMKF).

Keywords: measurement conversion, Doppler, Kalman filter, estimation, tracking

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Authors: Hassan Beigi Rizi, Harold Auradou, Lamine Hattali

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Various industries, including civil engineering, automotive, aerospace, and biomedical fields, are currently seeking novel and innovative high-performance lightweight materials to reduce energy consumption. Inspired by the structure of Euplectella Aspergillum Glass Sponges (EA-sponge), 2D unit cells were created and fabricated using a Fused Filament Fabrication (FFF) process with Polylactic acid (PLA) filaments. The stiffness and strength of bio-inspired EA-sponge lattices were investigated both experimentally and numerically under uniaxial tensile loading and are compared to three standard square lattices with diagonal struts (Designs B and C) and non-diagonal struts (Design D) reinforcements. The aim is to establish predictive scaling laws models and examine the deformation mechanisms involved. The results indicated that for the EA-sponge structure, the relative moduli and yield strength scaled linearly with relative density, suggesting that the deformation mechanism is stretching-dominated. The Finite element analysis (FEA), with periodic boundary conditions for volumetric homogenization, confirms these trends and goes beyond the experimental limits imposed by the FFF printing process. Therefore, the stretching-dominated behavior, investigated from 0.1 to 0.5 relative density, demonstrate that the study of EA-sponge structure can be exploited for the realization of square lattice topologies that are stiff and strong and have attractive potential for lightweight structural applications. However, the FFF process introduces an accuracy limitation, with approximately 10% error, making it challenging to print structures with a relative density below 0.2. Future work could focus on exploring the impact of different printing materials on the performance of EA-sponge structures.

Keywords: bio-inspiration, lattice structures, fused filament fabrication, scaling laws

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Authors: Bazaraliyeva Aigerim Bakytzhanovna, Turgumbayeva Aknur Amanbekovna

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The phytosubstance from garlic was obtained by extraction with liquid carbon dioxide under critical conditions. Methods of processing raw materials are proposed, and the chemical composition of garlic is studied by gas chromatography and mass spectrometry. The garlic extract's composition was determined using gas chromatography (GC) and gas chromatography-mass spectrophotometry (GC-MS). The phytosubstance had 54 constituents. The extract included the following main compounds: Manool (39.56%), Viridifrolol (7%), Podocarpa-1,8,11,13-tetraen-3-one, 14-isopropyl-1,13-dimethoxy- 5,15 percent, (+)-2-Bornanone (4.29%), Thujone (3.49%), Linolic acid ethyl ester (3.41%), and 12-O-Methylcarn.

Keywords: allium sativum, bioactive compounds of garlic, carbon dioxide extraction of garlic, GS-MS method

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Authors: J. D. Villanueva, N. Peyraube, I. Allan, G. D. Salvosa, M. Reid, C. Harman, K. D. Salvosa, J. M. V. Castro, M. V. O. Espaldon, J. B. Sevilla-Nastor, P. Le Coustumer

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The main objectives of this research are to (1) assess the occurrence of the pharmaceutical compounds and (2) present the environmental challenges posed by the existence of these pharmaceutical compounds in the surface water. These pharmaceuticals were measured in Napindan Lake, Philippines. This lake is not only a major tributary of the Pasig River (an estuary) and Laguna Lake (freshwater). It also joins these two important surface waters of the National Capital Region. Pharmaceutical compounds such as Atenolol, Carbamazepine, and two other over the counter medicines: Cetirizine, and Ibuprofen were measured in Napindan Lake. Atenolol is a beta blocker that helps in lowering hypertensions. Carbamazepine is an anticonvulsant used as treatment for epilepsy and neuropathic pain. Cetirizine is an antihistamine that can relieve allergies. Ibuprofen is a non-steroidal anti-inflammatory drug normally used to relieve pains. Three different climatological conditions with corresponding hydro physico chemical characteristics were considered. First, was during a dry season with a simultaneous dredging. Second was during a transition period from dry to wet season. Finally, the third was during a continuous wet event. Based from the results of the study, most of these pharmaceuticals can be found in Napindan Lake. This is a proof that these pharmaceutical compounds are being released to a natural surface water. Even though climatological conditions were different, concentrations of these pharmaceuticals can still be detected. This implies that there is an incessant supply of these pharmaceutical compounds in Napindan Lake. Chronic exposure to these compounds even at low concentrations can lead to possible environmental and health risks. Given this information and since consistent occurrence of these compounds can be expected, the main challenge, at present, is on how to control the sources of these pharmaceutical compounds. Primarily, there is a need to manage the disposal of the pharmaceutical compounds. Yet, the main question is how to? This study would like to present the challenges and institutional roles in helping manage the pharmaceutical disposals in a developing country like the Philippines.

Keywords: atenolol, carbamazepine, cetirizine, ibuprofen, institutional roles, Napindan lake, pharmaceutical compound disposal management, surface water, urban lake

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Authors: Haitham Qaralleh, Syed Z. Idid, Shahbudin Saad, Deny Susanti, Osama Althunibat

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This study was carried out to isolate the active antimicrobial compounds from Neopetrosia exigua using bio-guided assay isolation against Staphylococcus aureus. N. exigua was extracted using methanol and subjected to liquid-liquid extraction using solvents with different polarity (n-hexane, carbon tetrachloride, dichloromethane, n-butanol and water). Purification of the active components of n-butanol and dichloromethane fractions was done using Sephadex LH-20 and reverse phase chromatography. Based on the biological guided fractionation results, dichloromethane and n-butanol fractions showed the highest antimicrobial activity. Purification of the active components of n-butanol and dichloromethane fractions yielded three compounds. The structure of the isolated compounds were elucidated and found to be 5-hydroxy-1H-indole-3-carboxylic acid methyl ester, cyclo-1`-demethylcystalgerone and avarol derivative. Avarol was showed potent bactericidal effect against S. aureus. N. exigua appears to be rich source of natural antimicrobial agents. Further studies are needed to investigate the mode of action of these compounds.

Keywords: antimicrobial, avarol, Neopetrosia exigua, Staphylococcus aureus

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Authors: Noshaba Dilbar, Maria Jabbar

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Medicinal plants are considered to be the richest source of drug discovery. The main cause of medicinal properties of plants is the presence of bioactive compounds in them. Phytochemical screening is the valuable process that detects bioactive compounds(secondary metabolites) in plants. The present study was carried out to determine phytochemical profile and ethnobotanical importance of Capparidaceae species. ( Capparis spinosa and Dipterygium glaucum). The selection of plants was made on basis of traditional knowledge of their usage in ayurvedic medicines. Different type of solvents(ethanol, methanol, chloroform, benzene and petroleum ether) were used to make extracts of dry and fresh plants. Phytochemical screening was made by using various standard techniques. Results reveal the presence of large range of bioactive compounds i.e alakloids, saponins, flavonoids, terpenoids, glycosides, phenols and steroids. Methanol, petroleum ether and chloroform extracts showed high extractability of bioactive compounds. The results obtained ensure these plants a reliable source of pharmacological industry and can be used in making of various biological friendly drugs.

Keywords: bioactive compounds, Capparidaceae, phytochemical screening, secondary metabolites

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Authors: Khadri Sihem, Abbaci Nafissa, Zerari Labiba

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In the context of the search for new bioactive natural products, we were interested in evaluating some antibacterial properties of two plant extracts: total phenols and flavonoids of Algerian medicinal plant. Our study occurs in two axes: The first concerns the extraction of phenolic compounds and flavonoids with methanol by liquid-liquid extraction, followed by quantification of the levels of these compounds in the end the analysis of the chemical composition of extracts. In the second axis, we studied the antibacterial power of the studied plant extracts.

Keywords: antibacterial activity, flavonoids, medicinal plants, polyphenols

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Authors: Driss Cherqaoui, Nouhaila Ait Lahcen, Ismail Hdoufane, Mehdi Oubahmane, Wissal Liman, Christelle Delaite, Mohammed M. Alanazi

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The Ebola virus is a highly contagious and deadly pathogen that causes Ebola virus disease. The Ebola virus glycoprotein (EBOV-GP) is a key factor in viral entry into host cells, making it a critical target for therapeutic intervention. Using a combination of computational approaches, this study focuses on the identification of natural compounds that could serve as potent inhibitors of EBOV-GP. The 3D structure of EBOV-GP was selected, with missing residues modeled, and this structure was minimized and equilibrated. Two large natural compound databases, COCONUT and NPASS, were chosen and filtered based on toxicity risks and Lipinski’s Rule of Five to ensure drug-likeness. Following this, a pharmacophore model, built from 22 reported active inhibitors, was employed to refine the selection of compounds with a focus on structural relevance to known Ebola inhibitors. The filtered compounds were subjected to virtual screening via molecular docking, which identified ten promising candidates (five from each database) with strong binding affinities to EBOV-GP. These compounds were then validated through molecular dynamics simulations to evaluate their binding stability and interactions with the target. The top three compounds from each database were further analyzed using ADMET profiling, confirming their favorable pharmacokinetic properties, stability, and safety. These results suggest that the selected compounds have the potential to inhibit EBOV-GP, offering new avenues for antiviral drug development against the Ebola virus.

Keywords: EBOV-GP, Ebola virus glycoprotein, high-throughput drug screening, molecular docking, molecular dynamics, natural compounds, pharmacophore modeling, virtual screening

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Authors: Mindaugas Liaudanskas, Monika Tallat-Kelpsaite, Darius Kviklys, Jonas Viskelis, Pranas Viskelis, Norbertas Uselis, Juozas Lanauskas, Valdimaras Janulis

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Apples are an important source of various biologically active compounds used for human health. Phenolic compounds detected in apples are natural antioxidants and have antimicrobial, anti-inflammatory, anticarcinogenic, and cardiovascular protective activity. The quantitative composition of phenolic compounds in apples may be affected by various factors. It is important to investigate it in order to provide the consumer with high-quality well-known composition apples and products made out of it. The objective of this study was to evaluate phenolic compounds quantitative composition in apple fruits grown in a different geographical region. In this study, biological replicates of apple cv. 'Ligol', grown in Lithuania, Latvia, Poland, and Estonia, were investigated. Three biological replicates were analyzed; one of each contained 10 apples. Samples of lyophilized apple fruits were extracted with 70% ethanol (v/v) for 20 min at 40∘C temperature using the ultrasonic bath. The ethanol extracts of apple fruits were analyzed by the high-performance liquid chromatography method. The study found that the geographical location of apple-trees had an impact on the composition of phenolic compounds in apples. The number of quercetin glycosides varied from 314.78±9.47 µg/g (Poland) to 648.17±5.61 µg/g (Estonia). The same trend was also observed with flavan-3-ols (from 829.56±47.17 µg/g to 2300.85±35.49 µg/g), phloridzin (from 55.29±1.7 µg/g to 208.78±0.35 µg/g), and chlorogenic acid (from 501.39±28.84 µg/g to 1704.35±22.65 µg/g). It was observed that the amount of investigated phenolic compounds tended to increase from apples grown in the southern location (Poland) (1701.02±75.38 µg/g) to apples grown northern location (Estonia) (4862.15±56.37 µg/g). Apples (cv. 'Ligol') grown in Estonia accumulated approx. 2.86 times higher amount of phenolic compounds than apples grown in Poland. Acknowledgment: This work was supported by a grant from the Research Council of Lithuania, project No. S-MIP-17-8.

Keywords: apples, cultivar 'Ligol', geographical regions, HPLC, phenolic compounds

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Authors: Hamidreza Sharifan, Audra Morse

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Accurate assessments of contaminant concentrations based on traditional grab sampling methods are not always possible. Passive samplers offer an attractive alternative to traditional sampling methods that overcomes these limitations. The POCIS approach has been used as a screening tool for determining the presence/absence, possible sources and relative amounts of organic compounds at field sites. The objective for the present research is on mass transfer of five water contaminants (atrazine, caffeine, bentazon, ibuprofen, atenolol) through the Water Boundary Layer (WBL) and membrane. More specific objectives followed by establishing a relationship between the sampling rate and water solubility of the compounds, as well as comparing the molecular weight of the compounds and concentration of the compounds at the time of equilibrium. To determine whether water boundary layer effects transport rate through the membrane is another main objective in this paper. After GC mass analysis of compounds, regarding the WBL effect in this experiment, Sherwood number for the experimental tank developed. A close relationship between feed concentration of compound and sampling rate has been observed.

Keywords: passive sampler, water contaminants, PES-transfer rate, contaminant concentrations

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Authors: P. Rahnemoon, M. Sarabi Jamab, M. Javanmard Dakheli, A. Bostan

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In recent years, tendency to use of natural antimicrobial agents in food industry has increased. Pomegranate peels containing phenolic compounds and anti-microbial agents, are counted as valuable source for extraction of these compounds. In this study, the extraction of pomegranate peel extract was carried out at different ethanol/water ratios (40:60, 60:40, and 80:20), temperatures (25, 40, and 55 ˚C), and time durations (20, 24, and 28 h). The extraction yield, phenolic compounds, flavonoids, and anthocyanins were measured. ‎Antimicrobial activity of pomegranate peel extracts were determined against some food-borne ‎microorganisms such as Salmonella enteritidis, Escherichia coli, Listeria monocytogenes, ‎‎Staphylococcus aureus, Aspergillus niger, and Saccharomyces cerevisiae by agar diffusion and MIC methods. Results showed that at ethanol/water ratio 60:40, 25 ˚C and 24 h maximum amount of phenolic compounds ‎‏(‎‏‎349.518‎‏ ‏mg gallic acid‏/‏g dried extract), ‎flavonoids (250.124 mg rutin‏/‏g dried extract), anthocyanins (252.047 ‎‏‏mg ‎cyanidin‏‎3‎‏glucoside‏/‏‎100 g dried extract), and the strongest antimicrobial activity were obtained. ‎All extracts’ antimicrobial activities were demonstrated against every tested ‎‎microorganisms‏.‎‏ Staphylococcus aureus showed the highest sensitivity among the tested ‎‎‎microorganisms.

Keywords: antimicrobial agents, phenolic compounds, pomegranate peel, solvent extraction‎

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Authors: Alaa El-Din Rezk

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For organic xenobiotics, sorption to Aldrich humic acid is a key process controlling their mobility, bioavailability, toxicity and fate in the soil. Hydrophobic organic compounds possessing either acid or basic groups can be partially ionized (deprotonated or protonated) within the range of natural soil pH. For neutral and ionogenicxenobiotics including (neutral, acids and bases) sorption coefficients normalized to organic carbon content, Koc, have measured at different pH values. To this end, the batch equilibrium technique has been used, employing SPME combined with GC-MSD as an analytical tool. For most ionogenic compounds, sorption has been affected by both pH and pKa and can be explained through Henderson-Hasselbalch equation. The results demonstrate that when assessing the environmental fate of ionogenic compounds, their pKa and speciation under natural conditions should be taken into account. A new model has developed to predict the relationship between log Koc and pH with full statistical evaluation against other existing predictive models. Neutral solutes have displayed a good fit with the classical model using log Kow as log Koc predictor, whereas acidic and basic compounds have displayed a good fit with the LSER approach and the new proposed model. Measurement limitations of the Batch technique and SPME-GC-MSD have been found with ionic compounds.

Keywords: humic acid, log Koc, pH, pKa, SPME-GCMSD

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Authors: Devarakonda Ramadevi, Dasari Rambabu, K. Suresh Babu, Battu Ganga Rao, Lakshmi Sirisha Kotikalapudi

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The phytochemical and biological evaluation of the whole plant of Derris scandens is belonging to the family fabaceae. The dried plant of D.scandens was procured from the tirumala. The completely dried powder of the whole plant was taken and ground to a coarse powder which was then subjected to Soxhlet extraction with hexane and chloroform successively for 36 hrs. Chloroform extract was filtered and concentrated by using rotary evaporator an about 100g extract was obtained. The chloroform extract was subjected to column chromatographed over silicagel. From the column chromatography seven compounds were isolated named as osajin, scandinone, scandenone, 4,5,7-tri hydroxy biprenyl isoflavone, derris isoflavone-A, scandenin and isoscandinone. D.scandens resulting in the isolation of seven compounds in the plant was confirmed by spectral data (1H NMR, 13C NMR, ESI-MS and FTIR). The isolated compounds were screened for antioxidant activity, antidiabetic activity, α-glucosidase (inhibitory activity) and anti-bacterial activity. The isolated seven compounds were tested for α-glucosidase inhibitory activity and antioxidant activity. All the seven compounds showed good α-glucosidase inhibitory activity and moderate antioxidant activity.

Keywords: Derris scandens, phytochemical, antioxident, antidiabetic, antibacterial activity

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Authors: Alexandre Gonzalez, Zohra Benfodda, David Bénimélis, Jean-Xavier Fontaine, Roland Molinié, Patrick Meffre

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Volatile organic compounds (VOCs) emitted by flowers play an important role in plant ecology. However, the Tillandsia genus has been scarcely studied according to the VOCs emitted by flowers. Tillandsia are epiphytic flowering plants belonging to the Bromeliaceae family. The VOCs composition of twelve unscented and two faint-scented Tillandsia species was studied. The headspace solid phase microextraction coupled with gas chromatography combined with mass spectrometry method was used to explore the chemical diversity of the VOCs. This study allowed the identification of 65 VOCs among the fourteen species, and between six to twenty-five compounds were identified in each of the species.

Keywords: tillandsia, headspace solid phase microextraction (HS-SPME), gas chromatography-mass spectrometry (GC-MS), scentless flowers, volatile organic compounds (VOCs), PCA analysis, heatmap

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Authors: Al-Braa Kashegari, Ali M. El-Halawany, Akram A. Shalabi, Sabrin R. M. Ibrahim, Hossam M. Abdallah

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Chemical investigation of Chrozophora oblongifolia resulted in the isolation of five major compounds that were identified as apeginin-7-O-glucoside (1), quercetin-3-O-glucuronic acid (2), quercetin-3-O-glacturonic acid (3), rutin (4), and 1,3,6-trigalloyl glucose (5). The identity of isolated compounds was assessed by different spectroscopic methods, including one- and two-dimensional NMR. The isolated compounds were tested for their antioxidant activity using different assays viz., DPPH, FRAP, ABTS, ORAC, and metal chelation effects. In addition, the inhibition of target enzymes involved in the metabolic syndrome, such as alpha-glucosidase and pancreatic lipase, were carried out. Moreover, the effect of the compounds on the advanced glycation end-products (AGEs) as one of the major complications of oxidative stress and hyperglycemia in metabolic syndromes were carried out using BSA‐fructose (bovine serum albumin), BSA-methylglyoxal, and arginine methylglyoxal models. The pure isolates showed a protective effect in metabolic syndromes as well as promising antioxidant activity. The results showed potent activity of compound 5 in all measured parameters meanwhile, none of the tested compounds showed activity against pancreatic lipase.

Keywords: Chrozophora oblongifolia, antioxidant, pancreatic lipase, metabolic syndromes

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Authors: Ghazala Yaqub, Zubi Sadiq, Almas Hamid, Saira Iqbal

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This paper is the very first report of three dual action hybrids synthesized by covalent linkage of carbazole based novel antibacterial compounds with efflux pump inhibitors i.e., indole acetic acid/gallic acid. Novel carbazole based antibacterial compounds were prepared first and then these were covalently linked with efflux pump inhibitors which leads to the successful formation of hybrids. All prepared compounds were evaluated for their bacterial cell killing capability against Escherichia coli, Staphylococcus aureus, Pasteurella multocida and Bacillus subtilis. Compound were effective against all tested bacterial strains at different concentrations. But when these compounds were linked with efflux pump inhibitors they showed dramatic enhancement in their bacterial cell killing potential and minimum inhibitory concentration of all hybrids ranges from 7.250 µg/mL to 0.0283 µg/mL.

Keywords: antimicrobial assay, carbazole, dual action hybrids, efflux pump inhibitors

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Authors: Ma Lanting, S. Eguilior, A. Hurtado, Juan F. Llamas Borrajo

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Horizontal hydraulic fracturing is a technology to increase natural gas flow and improve productivity in the low permeability formation. During this drilling operation tons of flowback and produced water which contains many organic compounds return to the surface with a potential risk of influencing the surrounding environment and human health. A mathematical model is urgently needed to represent organic compounds in water transportation process behavior and the concentration change with time throughout the hydraulic fracturing operation life cycle. A comprehensive model combined Organic Matter Transport Dynamic Model with Two-Compartment First-order Model Constant (TFRC) Model has been established to quantify the organic compounds concentration. This algorithm model is composed of two transportation parts based on time factor. For the fast part, the curve fitting technique is applied using flowback water data from the Marcellus shale gas site fracturing and the coefficients of determination (R2) from all analyzed compounds demonstrate a high experimental feasibility of this numerical model. Furthermore, along a decade of drilling the concentration ratio curves have been estimated by the slow part of this model. The result shows that the larger value of Koc in chemicals, the later maximum concentration in water will reach, as well as all the maximum concentrations percentage would reach up to 90% of initial concentration from shale formation within a long sufficient period.

Keywords: model, shale gas, concentration, organic compounds

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Authors: Nazar Hussain, Debaraj Mukherjee

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Carbohydrate-derived chiral intermediates which contain arrays of defined stereocenters have found enormous applications in organic synthesis due to their inherent functional group, stereochemical and structural diversities as well as their ready availability. Stereodiversity of these classes of molecules has motivated synthetic organic chemistry over the years. One major challenge is control of relative configuration during construction of acyclic fragments. Here, we show that The Diels Alder addition of arynes to appropriately substituted vinyl/aryl glycals followed by π-extension via pyran ring opening smoothly furnished meta-disubstituted fused aromatic cores containing a stereo-defined orthogonally protected chiral side chain. The method is broad in terms of aryl homologation affording benzene, naphthalene, and phenanthrene derivatives. Base-induced deprotonation followed by cleavage of the allylic C-O bond appears to be the crucial steps leading to the development of aromaticity, which is the driving force behind the annulative π-extension process. The present protocol can be used for the synthesis of meta-disubstituted naphthalene aldehydes and substrates for aldolases.

Keywords: vinyl/C-2 aryl glycal, arynes, cyclization, ring opening

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Authors: Danish Idrees, Vijay Kumar, Samudrala Gourinath

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Amyotrophic lateral sclerosis (ALS) is a neurodegenerative disease caused by misfolding and aggregation of Cu, Zn superoxide dismutase (SOD1). The use of small molecules has been shown to stabilize the SOD1 dimer and preventing its dissociation and aggregation. In this study, we employed molecular docking, molecular dynamics simulation and surface plasmon resonance (SPR) to study the interactions between SOD1 and natural polyphenolic compounds. In order to explore the noncovalent interaction between SOD1 and natural polyphenolic compounds, molecular docking and molecular dynamic (MD) simulations were employed to gain insights into the binding modes and free energies of SOD1-polyphenolic compounds. MM/PBSA methods were used to calculate free energies from obtained MD trajectories. The compounds, Hesperidin, Ergosterol, and Rutin showed the excellent binding affinity in micromolar range with SOD1. Ergosterol and Hesperidin have the strongest binding affinity to SOD1 and was subjected to further characterization. Biophysical experiments using Circular Dichroism and Thioflavin T fluorescence spectroscopy results show that the binding of these two compounds can stabilize SOD1 dimer and inhibit the aggregation of SOD1. Molecular simulation results also suggest that these compounds reduce the dissociation of SOD1 dimers through direct interaction with the dimer interface. This study will be helpful to develop other drug-like molecules which may have the effect to reduce the aggregation of SOD1.

Keywords: amyotrophic lateral sclerosis, molecular dynamics simulation, surface plasmon resonance, superoxide dismutase

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Authors: Tomasz Frączek, Agata Paneth, Rafał Kamiński, Agnieszka Krakowiak, Piotr Paneth

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Azoles are a promising class of the new generation of HIV-1 nonnucleoside reverse transcriptase inhibitors (NNRTIs). From thousands of reported compounds, many possess the same basic structure of an aryl substituted azole ring linked by a thioglycolamide chain with another aromatic ring. To find novel extensions for this primary scaffold, we explored the 5-position substitution of triazole NNRTIs using molecular docking followed by synthesis of selected compounds. We discovered that heterocyclic substituents in 5-position of the triazole ring are detrimental to the inhibitory activity of compounds with 4-membered thioglycolamide linker. This substitution seems to be viable only for compounds with a shorter 2-membered linker such as in derivatives of 4‐benzyl‐3‐(benzyl-sulfanyl)‐5‐(thiophen‐2‐yl)‐4H‐1,2,4‐triazole reported earlier. A new scaffold of 2‐[(4‐benzyl‐5‐methyl‐4H‐1,2,4‐triazol‐3‐yl)sulfanyl]‐N‐phenylacetamide has been identified in this study.

Keywords: docking, molecular modeling, drug design, novel scaffolds

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Authors: Hamza Assiry, Gamal A. Mohamed, Sabrin R. M. Ibrahim, Hossam M. Abdallah

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Chemical investigation of the aerial parts of Barleria trispinosa(Forssk.) Vahl. resulted in isolation of four major iridoids that were identified as 6,8-O,O-diacetylshanhiside methyl ester (acetyl barlerin) (1), 8-O-acetylshanzhiside methyl ester (barlerin) (2), shanzhiside methyl ester (3), and 6- ⍺ -L-rhamnopyranosyl-8-O-acetylshanzihiside methyl ester (4). The isolated compounds were confirmed by detailed one and two-dimensional NMR. Isolated compounds were tested for their cytotoxic activity on breast cancer (MCF-7, MDA-MB-231) and colon cancer (LS174T) cell linesusing sulphorhodamine B (SRB) assay. It is noteworthy that compound 1 demonstrated a significant cytotoxic potential towards MDA-MB-231 cell line with IC5016.7 ± 2.7µg / mL compared to doxorubicin whereas compounds 2, showed moderate cytotoxic potential with IC5021.2 ± 1.9µg / mL on MCF-7. The other compounds showed moderate activity on the tested cell lines.

Keywords: acanthaceae, cytotoxicity, metabolites, barleria trispinosa

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Authors: Mariame Taibi, Marouane Aouiji, Rachid Bengueddour

Abstract:

The Moroccan coastline is particularly rich in algae and constitutes a reserve of species with considerable economic, social and ecological potential. This work focuses on the research and characterization of algae bioactive compounds that can be used in pharmacology or phytopathology. The biochemical composition of the green alga Ulva lactuca (Ulvophyceae) was studied by determining the content of moisture, ash, phenols, flavonoids, total tannins, and chlorophyll. Seven solvents: distilled water, methanol, ethyl acetate, chloroform, benzene, petroleum ether, and hexane, were tested for their effectiveness in recovering chemical compounds. The identification of functional groupings, as well as the bioactive chemical compounds, was determined by FT-IR and GC-MS. The moisture content of the alga was 77%, while the ash content was 15%. Phenol content differed from one solvent studied to another, while chlorophyll a, b, and total chlorophyll were determined at 14%, 9.52%, and 25%, respectively. Carotenoid was present in a considerable amount (8.17%). The experimental results show that methanol is the most effective solvent for recovering bioactive compounds, followed by water. Moreover, the green alga Ulva lactuca is characterized by a high level of total polyphenols (45±3.24 mg GAE/gDM), average levels of total tannins and flavonoids (22.52±8.23 mg CE/gDM, 15.49±0.064 mg QE/gDM) respectively. The results of Fourier transform infrared spectroscopy (FT-IR) confirmed the presence of alcohol/phenol and amide functions in Ulva lactuca. The GC-MS analysis gave precisely the compounds contained in the various extracts, such as phenolic compounds, fatty acids, terpenoids, alcohols, alkanes, hydrocarbons, and steroids. All these results represent only a first step in the search for biologically active natural substances from seaweed. Additional tests are envisaged to confirm the bioactivity of seaweed.

Keywords: algae, Ulva lactuca, phenolic compounds, FTIR, GC-MS

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Authors: Marinos Xagoraris, Elisavet Lazarou, Eleftherios Alissandrakis, Christos S. Pappas, Petros A. Tarantilis

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Strawberry tree (Arbutus unedo L.) and autumn heather (Erica manipuliflora Salisb.) are important beekeeping plants of Greece. Six monofloral honeys (four strawberry tree, two autumn heather) were analyzed by means of Solid Phase Micro-Extraction (SPME, 60 min, 60 oC) followed by Gas Chromatography coupled to Mass Spectrometry (GC-MS) for the purpose of assessing the botanical origin. A Divinylbenzene/Carboxen/Polydimethylsiloxane (DVB/CAR/PDMS) fiber was employed, and benzophenone was used as internal standard. The volatile compounds with higher concentration (μg/ g of honey expressed as benzophenone) from strawberry tree honey samples, were α-isophorone (2.50-8.12); 3,4,5-trimethyl-phenol (0.20-4.62); 2-hydroxy-isophorone (0.06-0.53); 4-oxoisophorone (0.38-0.46); and β-isophorone (0.02-0.43). Regarding heather honey samples, the most abundant compounds were 1-methoxy-4-propyl-benzene (1.22-1.40); p-anisaldehyde (0.97-1.28); p-anisic acid (0.35-0.58); 2-furaldehyde (0.52-0.57); and benzaldehyde (0.41-0.56). Norisoprenoids are potent floral markers for strawberry-tree honey. β-isophorone is found exclusively in the volatile fraction of this type of honey, while also α-isophorone, 4-oxoisophorone and 2-hydroxy-isophorone could be considered as additional marker compounds. The analysis of autumn heather honey revealed that phenolic compounds are the most abundant and p-anisaldehyde; 1-methoxy-4-propyl-benzene; and p-anisic acid could serve as potent marker compounds. In conclusion, marker compounds for the determination of the botanical origin for these honeys could be identified as several norisoprenoids and phenolic components were found exclusively or in higher concentrations compared to common Greek honey varieties.

Keywords: SPME/GC-MS, volatile compounds, heather honey, strawberry tree honey

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Authors: Tariku Nefo Duke

Abstract:

Embelia is a genus of climbing shrubs in the family Myrsinaceae. Embelia schimperi is as important in traditional medicine as the other species in the genus. The plant has been much known as a local medicine for the treatment of tapeworms. In this project, extraction, phytochemical screening tests, isolation, and characterization of berries of the Embelia schimperi plant have been conducted. The chemical investigations of methanol and ethyl acetate (1:1) ratio extracts of the berries lead to the isolation of three new compounds. The compounds were identified to be alkaloids coded as AD, AN, and AG. Structural elucidations of the isolated compounds were accomplished using spectroscopic methods (IR, UV, ¹H NMR, ¹³C NMR, DEPT and 2D NMR, HPLC, and LC-MS). The alkaloid coded as (AN) has a wide MIC range of 6.31-25.46 mg/mL against all tested bacteria strains.

Keywords: Embelia schimper, HPLC, alkaloids, 2D NMR, MIC

Procedia PDF Downloads 99

Authors: Marisol Rodriguez-Duarte, Aide Saenz-Galindo, Carolina Flores-Gallegos, Raul Rodriguez-Herrera, Juan Ascacio-Valdes

Abstract:

The plant known as tarbush (Fluorensia cernua) is a plant originating in northern Mexico, mainly in the states of Coahuila, Durango, San Luis Potosí, Zacatecas and Chihuahua. It is a branched shrub that belongs to the family Asteraceae, has oval leaves of 6 to 11 cm in length and also has small yellow flowers. In Mexico, the tarbush is a very appreciated plant because it has been used as a traditional medicinal agent, for the treatment of gastrointestinal diseases, skin infections and as a healing agent. This plant has been used mainly as an infusion. Due to its traditional use, the content and type of phytochemicals present in the plant are currently unknown and are responsible for its biological properties, so its recovery and identification is very important because the compounds that it contains have relevant applications in the field of food, pharmaceuticals and medicine. The objective of this work was to determine the best extraction condition of phytochemical compounds (mainly polyphenolic compounds) from the leaf using ultrasound/microwave assisted extraction (U/M-AE). To reach the objective, U/M-AE extractions were performed evaluating three mass/volume ratios (1:8, 1:12, 1:16), three ethanol/water solvent concentrations (0%, 30% and 70%), ultrasound extraction time of 20 min and 5 min at 70°C of microwave treatment. All experiments were performed using a fractional factorial experimental design. Once the best extraction condition was defined, the compounds were recovered by liquid column chromatography using Amberlite XAD-16, the polyphenolic fraction was recovered with ethanol and then evaporated. The recovered polyphenolic compounds were quantified by spectrophotometric techniques and identified by HPLC/ESI/MS. The results obtained showed that the best extraction condition of the compounds was using a mass/volume ratio of 1:8 and solvent ethanol/water concentration of 70%. The concentration obtained from polyphenolic compounds using this condition was 22.74 mg/g and finally, 16 compounds of polyphenolic origin were identified. The results obtained in this work allow us to postulate the Mexican plant known as tarbush as a relevant source of bioactive polyphenolic compounds of food, pharmaceutical and medicinal interest.

Keywords: U/M-AE, tarbush, polyphenols, identification

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Authors: Reza Dehghani Bidgoli

Abstract:

Although Artemisia species are one of the most important medicinal plants, there are a few reports on chemistry or activity of their essential oils because of low amounts of the oils in this genus. In this study, chemical composition of essential oils leaves and stems of Artemisia sieberi and Artemisia aucheri growing wild in Kashan rangelands, central Iran, have been analyzed using GC–MS technique. Analysis revealed 50 identified compounds, representing 96.55% of the oil and 23 identified compounds representing 97.83% of the oil on Artemisia sieberi and Artemisia aucheri respectively. The yield of essential oil extraction is very higher than those of previous reports. In both plants α-thujene is the main component in both of them, with an extra value, 74.42%, in aucheri species. Several compounds (some with significant compositions), were found in these varieties of Artemisia which are not recorded in previous literature. Antioxidant activities of the essential oils were evaluated for the first time in this research work using β-carotene/linoleic acid assay and found to be surprisingly attributed directly to α-pinene contents in them.

Keywords: essential oil, artemisia aucheri, artemisia sieberi, α-thujene, antioxidant activity

Procedia PDF Downloads 455