Search results for: quaternary cation compounds (QCC)

Authors: Noshaba Dilbar, Maria Jabbar

Abstract:

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

Procedia PDF Downloads 174

Authors: Khadri Sihem, Abbaci Nafissa, Zerari Labiba

Abstract:

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

Procedia PDF Downloads 554

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

Abstract:

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

Procedia PDF Downloads 21

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

Abstract:

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

Procedia PDF Downloads 186

Authors: Hamidreza Sharifan, Audra Morse

Abstract:

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

Procedia PDF Downloads 455

Authors: Aymen Arfaoui, Abdelkader Soumaya, Noureddine Ben Ayed

Abstract:

The study region is located in the Tunisian Dorsal Backland (Central Mediterranean), which is the easternmost part of the Saharan Atlas mountain range, trending southwest-northeast. Based on our fieldwork, seismic tomography images, seismicity, and previous studies, we propose an interpretation of the relationship between the surface deformation and fault kinematics in the study area and the internal dynamic processes acting in the Central Mediterranean from the Cenozoic to the present. The subduction and dynamics of internal forces beneath the complicated Maghrebides mobile belt have an impact on the Tertiary and Quaternary tectonic regimes in the Pelagian and Atlassic foreland that is part of our study region. The left lateral reactivation of the major "Tunisian N-S Axis fault" and the development of a compressional relay between the Hammamet Korbous and Messella-Ressas faults are possibly a result of tectonic stresses due to the slab roll-back following the Africa/Eurasia convergence. After the slab segmentation and its eastward migration (5–4 Ma) and the formation of the Strait of Sicily "rift zone" further east, a transtensional tectonic regime has been installed in this area. According to seismic tomography images, the STEP fault of the "North-South Axis" at Hammamet-Korbous coincides with the western edge of the "Slab windows" of the Sicilian Channel and the eastern boundary of the positive anomalies attributed to the residual Slab of Tunisia. On the other hand, significant E-W Plio-Quaternary tectonic activity may be observed along the eastern portion of this STEP fault system in the Grombalia zone as a result of recent vertical lithospheric motion in response to the lateral slab migration eastward to Sicily Channel. According to SKS fast splitting directions, the upper mantle flow pattern beneath Tunisian Dorsal is parallel to the NE-SW to E-W orientation of the Shmin identified in the study area, similar to the Plio-Quaternary extensional orientation in the Central Mediterranean. Additionally, the removal of the lithosphere and the subsequent uplift of the sub-lithospheric mantle beneath the topographic highs of the Dorsal and its surroundings may be the cause of the dominant extensional to transtensional Quaternary regime. The occurrence of strike-slip and extensional seismic events in the Pelagian block reveals that the regional transtensional tectonic regime persists today. Finally, we believe that the geodynamic history of the study area since the Cenozoic is primarily influenced by the preexisting weak zones, the African slab detachment, and the upper mantle flow pattern in the central Mediterranean.

Keywords: Tunisia, lithospheric discontinuity (STEP fault), geodynamic evolution, Tunisian dorsal backland, strike-slip fault, seismic tomography, seismicity, central Mediterranean

Procedia PDF Downloads 79

Authors: Pradthana Sianglam, Wittaya Ngeontae

Abstract:

A new approach for the fabrication of cadmium ion (Cd2+) sensor is demonstrated. The detection principle is based on the in-situ generation of cadmium sulfide quantum dots (CdS QDs) in the presence of chiral thiol containing compound and detection by the circular dichroism spectroscopy (CD). Basically, the generation of CdS QDs can be done in the presence of Cd2+, sulfide ion and suitable capping compounds. In addition, the strong CD signal can be recorded if the generated QDs possess chiral property (from chiral capping molecule). Thus, the degree of CD signal change depends on the number of the generated CdS QDs which can be related to the concentration of Cd2+ (excess of other components). In this work, we use the mixture of cysteamine (Cys) and L-Penicillamine (LPA) as the capping molecules. The strong CD signal can be observed when the solution contains sodium sulfide, Cys, LPA, and Cd2+. Moreover, the CD signal is linearly related to the concentration of Cd2+. This approach shows excellence selectivity towards the detection of Cd2+ when comparing to other cation. The proposed CD sensor provides low limit detection limits around 70 µM and can be used with real water samples with satisfactory results.

Keywords: circular dichroism sensor, quantum dots, enaniomer, in-situ generation, chemical sensor, heavy metal ion

Procedia PDF Downloads 363

Authors: Syed Amer Mahmood, Rao Mansor Ali Khan

Abstract:

This study deals with the remote sensing analysis of tectonic deformation and its implications to understand the regional uplift conditions in the lower Jhelum and eastern Potwar. Identification and mapping of active structures is an important issue in order to assess seismic hazards and to understand the Quaternary deformation of the region. Digital elevation models (DEMs) provide an opportunity to quantify land surface geometry in terms of elevation and its derivatives. Tectonic movement along the faults is often reflected by characteristic geomorphological features such as elevation, stream offsets, slope breaks and the contributing drainage area. The river profile analysis in this region using SRTM digital elevation model gives information about the tectonic influence on the local drainage network. The steepness and concavity indices have been calculated by power law of scaling relations under steady state conditions. An uplift rate map is prepared after carefully analysing the local drainage network showing uplift rates in mm/year. The active faults in the region control local drainages and the deflection of stream channels is a further evidence of the recent fault activity. The results show variable relative uplift conditions along MBT and Riasi and represent a wonderful example of the recency of uplift, as well as the influence of active tectonics on the evolution of young orogens.

Keywords: quaternary deformation, SRTM DEM, geomorphometric indices, active tectonics and MBT

Procedia PDF Downloads 348

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

Abstract:

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

Procedia PDF Downloads 258

Authors: Alaa El-Din Rezk

Abstract:

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

Procedia PDF Downloads 263

Authors: Ziyad Abunada, Abir Al-tabbaa

Abstract:

The current work is investigating the effectiveness of combined mixed materials mainly modified bentonites and organoclay in treating contaminated groundwater. Sodium bentonite was manufactured with a quaternary amine surfactant, dimethyl ammonium chloride to produce organoclay (OC). Inorgano-organo bentonite (IOB) was produced by intercalating alkylbenzyd-methyl-ammonium chloride surfactant into sodium bentonite and pillared with chlorohydrol pillaring agent. The materials efficiency was tested for both TEX compounds from model-contaminated water and a mixture of organic contaminants found in groundwater samples collected from a contaminated site in the United Kingdom. The sorption data was fitted well to both Langmuir and Freundlich adsorption models reflecting the double sorption model where the correlation coefficient was greater than 0.89 for all materials. The mixed materials showed higher sorptive capacity than individual material with a preference order of X> E> T and a maximum sorptive capacity of 21.8 mg/g was reported for IOB-OC materials for o-xylene. The mixed materials showed at least two times higher affinity towards a mixture of organic contaminants in groundwater samples. Other experimental parameters such as pH and contact time were also investigated. The pseudo-second-order rate equation was able to provide the best description of adsorption kinetics.

Keywords: modified bentobite, groundwater, adsorption, contaminats

Procedia PDF Downloads 224

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

Abstract:

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

Procedia PDF Downloads 316

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

Abstract:

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

Procedia PDF Downloads 124

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

Abstract:

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

Procedia PDF Downloads 111

Authors: Zair Nadje, Attoui Badra, Miloudi Abdelmonem

Abstract:

This study aims to assess sensitivity to nitrate pollution and monitor the temporal evolution of nitrate contents in groundwater using statistical models and map their spatial distribution. The nitrate levels observed in the waters of the town of El-Oued differ from one aquifer to another. Indeed, the waters of the Quaternary aquifer are the richest in nitrates, with average annual contents varying from 6 mg/l to 85 mg/l, for an average of 37 mg/l. These levels are higher than the WHO standard (50 mg/l) for drinking water. At the water level of the Terminal Complex (CT) aquifer, the annual average nitrate levels vary from 14 mg/l to 37 mg/l, with an average of 18 mg/l. In the Terminal Complex, excessive nitrate levels are observed in the central localities of the study area. The spatial distribution of nitrates in the waters of the Quaternary aquifer shows that the majority of the catchment points of this aquifer are subject to nitrate pollution. This study shows that in the waters of the Terminal Complex aquifer, nitrate pollution evolves in two major areas. The first focus is South-North, following the direction of underground flow. The second is West-East, progressing towards the East zone. The temporal distribution of nitrate contents in the water of the Terminal Complex aquifer in the city of El-Oued showed that for decades, nitrate contents have suffered a decline after an increase. This evolution of nitrate levels is linked to demographic growth and the rapid urbanization of the city of El-Oued.

Keywords: anthropogenic activities, groundwater, nitrates, pollution, arid zones city of El-Oued, Algeria

Procedia PDF Downloads 56

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

Abstract:

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

Procedia PDF Downloads 2104

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

Abstract:

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

Procedia PDF Downloads 226

Authors: Savita, Pargam Vashishtha, Govind Gupta, Ankush Vij, Anup Thakur

Abstract:

The ligand field dependent visible as well as NIR emission of the Cr³+dopant in spinel hosts has attracted immense attention in tuning the color emitted by the material. In this research, Mg1-xCrxAl₂O₄(x=0.5, 1, 3, 5, and 10 mol%) nanocrystals have been synthesizedby solution combustion method. The synthesized nanocrystals possessed a single phase cubic structure. The strong absorption by host lattice defects (antisite defects, F centres) andd-d transitions of Cr³+ ions lead to radiative emission in the visible and NIR region, respectively. The red-NIR emission in photoluminescence spectra inferred the octahedral symmetry of Cr³+ ions and anticipated the site distortion by the presence ofCr³+ clusters and antisite defects in the vicinity of Cr³+ ions. The thermoluminescence response of UV and γ-irradiated Cr doped MgAl2O4 samples revealed the formation of various shallow and deep defects with doping Cr³+ions. The induced structural cation disorder with an increase in doping concentration caused photoluminescence quenching beyond 3 mol% Cr³+ doping. The color tuning exhibited by Cr doped MgAl₂O₄ nanocrystals by varying Cr³+ ion concentration and excitation wavelength find its applicability in solid state lighting.

Keywords: antisite defects, cation disorder, color tuning, combustion synthesis

Procedia PDF Downloads 178

Authors: Danish Idrees, Vijay Kumar, Samudrala Gourinath

Abstract:

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

Procedia PDF Downloads 139

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

Abstract:

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

Procedia PDF Downloads 541

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

Abstract:

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

Procedia PDF Downloads 146

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

Procedia PDF Downloads 108

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

Abstract:

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

Procedia PDF Downloads 200

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 98

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

Procedia PDF Downloads 163

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 452

Authors: Muhammad H. Alu’datt, Inteaz Alli

Abstract:

This study was conducted to prepare and evaluate the biological properties of protein co-precipitates from flaxseed and soybean. Protein was prepared by NaOH extraction through the mixing of soybean flour (Sf) and flaxseed flour (Ff) or mixtures of soybean extract (Se) and flaxseed extract (Fe). The protein co-precipitates were precipitated by isoelectric (IEP) and isoelectric-heating (IEPH) co-precipitation techniques. Effects of extraction and co-precipitation techniques on co-precipitate yield were investigated. Native-PAGE, SDS-PAGE were used to study the molecular characterization. Content and antioxidant activity of extracted free and bound phenolic compounds were evaluated for protein co-precipitates. Removal of free and bound phenolic compounds from protein co-precipitates showed little effects on the electrophoretic behavior of the proteins or the protein subunits of protein co-precipitates. Results showed that he highest protein contents and yield were obtained in for Sf-Ff/IEP co-precipitate with values of 53.28 and 25.58% respectively as compared to protein isolates and other co-precipitates. Results revealed that the Sf-Ff/IEP showed a higher content of bound phenolic compounds (53.49% from total phenolic content) as compared to free phenolic compounds (46.51% from total phenolic content). Antioxidant activities of extracted bound phenolic compounds with and without heat treatment from Sf-Ff/IEHP were higher as compared to free phenolic compounds extracted from other protein co-precipitates (29.68 and 22.84%, respectively).

Keywords: antioxidant, phenol, protein co-precipitate, yield

Procedia PDF Downloads 239

Authors: Soma Chatterjee, I. Das

Abstract:

In the present study, we have investigated the structural, electrical and magneto-transport properties of polycrystalline and nanocrystalline Gd0.5Sr0.5MnO3 compounds. The variation of transport properties is modified by tuning the grain size of the material. In the high-temperature semiconducting region, temperature-dependent resistivity data can be well explained by the non-adiabatic small polaron hopping (SPH) mechanism. In addition, the resistivity data for all compounds in the low-temperature paramagnetic region can also be well explained by the variable range hopping (VRH) model. The parameters obtained from SPH and VRH mechanisms are found to be reasonable. In the case of nanocrystalline compounds, there is an overlapping temperature range where both SPH and VRH models are valid simultaneously, and a new conduction mechanism - variable range hopping of small polaron s(VR-SPH) is satisfactorily valid for the whole temperature range of these compounds. However, for the polycrystalline compound, the overlapping temperature region between VRH and SPH models does not exist and the VR-SPH mechanism is not valid here. Thus, polarons play a leading role in selecting different conduction mechanisms in different temperature ranges.

Keywords: electrical resistivity, manganite, small polaron hopping, variable range hopping, variable range of small polaron hopping

Procedia PDF Downloads 89

Authors: Ilaisa Kacivakanadina, Samson Viulu, Brad Carte, Katy Soapi

Abstract:

Two bioactive compounds namely Vulgamycin (also known as enterocin A) and 5-deoxyenterocin were purified from a marine bacterial strain 1903. Strain 1903 was isolated from marine sediments collected from the Solomon Islands. Morphological features of strain 1903 showed that it belongs to the genus Streptomyces. The two secondary metabolites were extracted using EtOAc and purified by chromatographic methods using EtOAc and hexane solvents. Mass spectrum and NMR data of pure compounds were used to elucidate the chemical structures. In this study, results showed that both compounds were strongly active against Wild Type Staphylococcus aureus (WTSA) (MIC < 1 µg/mL) and in Brine shrimp assays (BSA) (MIC < 1 µg/mL). 5-deoxyenterocin was also active against Rifamycin resistant Staphylococcus aureus (RRSA) (MIC, 250 µg/mL) while vulgamycin showed bioactivity against Methicillin resistant Staphylococcus aureus (MRSA) (MIC 250 µg/mL). To the best of our knowledge, this is the first study that showed the bio-activity of 5-deoxyenterocin. This is also the first time that Vulgamycin has been reported to be active in a BSA. There has not been any mechanism of action studies for these two compounds against pathogens. This warrants further studies on their mechanism of action against microbial pathogens.

Keywords: 5-deoxyenterocin, bioactivity, brine shrimp assay (BSA), vulgamycin

Procedia PDF Downloads 188

Authors: Anna S. Tolkacheva, Sergey N. Shkerin, Kirill G. Zemlyanoi, Olga G. Reznitskikh, Pavel D. Khavlyuk

Abstract:

Calcium oxovanadates with garnet related structure are multifunctional oxides in various fields like photoluminescence, microwave dielectrics, and magneto-dielectrics. For example, vanadate garnets are self-luminescent compounds. They attract attention as RE-free broadband excitation and emission phosphors and are candidate materials for UV-based white light-emitting diodes (WLEDs). Ca₅M₄(VO₄)₆ (M = Mg, Zn, Co, Ni, Mn) compounds are also considered promising for application in microwave devices as substrate materials. However, the relation between their structure, composition and physical/chemical properties remains unclear. Given the above-listed observations, goals of this study are to synthesise Ca₅M₄(VO₄)₆ (M = Mg, Zn, Ni) and to study their thermal and electrical properties. Solid solutions Ca₅Mg₄₋ₓMₓ(VO₄)₆ (0 ≤ x ≤ 4) where M is Zn and Ni have been synthesized by sol-gel method. The single-phase character of the final products was checked by powder X-ray diffraction on a Rigaku D/MAX-2200 X-ray diffractometer using Cu Kα radiation in the 2θ range from 15° to 70°. The dependence of thermal properties on chemical composition of solid solutions was studied using simultaneous thermal analyses (DSC and TG). Thermal analyses were conducted in a Netzch simultaneous analyser STA 449C Jupiter, in Ar atmosphere, in temperature range from 25 to 1100°C heat rate was 10 K·min⁻¹. Coefficients of thermal expansion (CTE) were obtained by dilatometry measurements in air up to 800°C using a Netzsch 402PC dilatometer; heat rate was 1 K·min⁻¹. Impedance spectra were obtained via the two-probe technique with an impedance meter Parstat 2273 in air up to 700°C with the variation of pH₂O from 0.04 to 3.35 kPa. Cation deficiency in Ca and Mg sublattice under the substitution of MgO with ZnO up to 1/6 was observed using Rietveld refinement of the crystal structure. Melting point was found to decrease with x changing from 0 to 4 in Ca₅Mg₄₋ₓMₓ(VO₄)₆ where M is Zn and Ni. It was observed that electrical conductivity does not depend on air humidity. The reported study was funded by the RFBR Grant No. 17–03–01280. Sample attestation was carried out in the Shared Access Centers at the IHTE UB RAS.

Keywords: garnet structure, electrical conductivity, thermal expansion, thermal properties

Procedia PDF Downloads 155