Search results for: essential oils compounds

Authors: Harshani Uggallage, Kapila D. Dissanayaka

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A Sulforhodamine-B assay-guided fractionation on Nigella sativa seeds was conducted to determine the presence of cytotoxic compounds against human hepatoma (HepG2) cells. Initially, a freeze-dried sample of Nigella sativa seeds was sequentially extracted into solvents of increasing polarities. Crude extracts from the sequential extraction of Nigella sativa seeds in chloroform and ethyl acetate showed the highest cytotoxicity. The combined mixture of these two extracts was subjected to bioassay guided fractionation using a modified Kupchan method of partitioning, followed by Sephadex® LH-20 chromatography. This chromatographic separation process resulted in a column fraction with a convincing IC50 (half-maximal inhibitory concentration) value of 13.07µg/ml, which is considerable for developing therapeutic drug leads against human hepatoma. Reversed phase High-Performance Liquid Chromatography (HPLC) was finally conducted for the same column fraction, and the result indicates the presence of one or several main cytotoxic compounds against human HepG2 cells.

Keywords: cytotoxic compounds, half-maximal inhibitory concentration, high-performance liquid chromatography, human HepG2 cells, nigella sativa seeds, Sulforhodamine-B assay

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Authors: Strahinja Kovačević, Lidija Jevrić, Miloš Kuzmanović, Sanja Podunavac-Kuzmanović

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In this paper, various derivatives of benzimidazole have been evaluated against Gram-negative bacteria Escherichia coli. For all investigated compounds the minimum inhibitory concentration (MIC) was determined. Quantitative structure-activity relationships (QSAR) attempts to find consistent relationships between the variations in the values of molecular properties and the biological activity for a series of compounds so that these rules can be used to evaluate new chemical entities. The correlation between MIC and some absorption, distribution, metabolism and excretion (ADME) parameters was investigated, and the mathematical models for predicting the antibacterial activity of this class of compounds were developed. The quality of the multiple linear regression (MLR) models was validated by the leave-one-out (LOO) technique, as well as by the calculation of the statistical parameters for the developed models and the results are discussed on the basis of the statistical data. The results of this study indicate that ADME parameters have a significant effect on the antibacterial activity of this class of compounds. Principal component analysis (PCA) and agglomerative hierarchical clustering algorithms (HCA) confirmed that the investigated molecules can be classified into groups on the basis of the ADME parameters: Madin-Darby Canine Kidney cell permeability (MDCK), Plasma protein binding (PPB%), human intestinal absorption (HIA%) and human colon carcinoma cell permeability (Caco-2).

Keywords: benzimidazoles, QSAR, ADME, in silico

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Authors: W. P. Hu, J. V. Kumar, Jeffrey J. P. Tsai

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The inhibition of SH2 domain regulated protein-protein interactions is an attractive target for developing an effective chemotherapeutic approach in the treatment of disease. Molecular simulation is a useful tool for developing new drugs and for studying molecular recognition. In this study, we searched potential drug compounds for the inhibition of SH2 domain by performing structural similarity search in PubChem Compound Database. A total of 37 compounds were screened from the database, and then we used the LibDock docking program to evaluate the inhibition effect. The best three compounds (AP22408, CID 71463546 and CID 9917321) were chosen for MD simulations after the LibDock docking. Our results show that the compound CID 9917321 can produce a more stable protein-ligand complex compared to other two currently known inhibitors of Src SH2 domain. The compound CID 9917321 may be useful for the inhibition of SH2 domain based on these computational results. Subsequently experiments are needed to verify the effect of compound CID 9917321 on the SH2 domain in the future studies.

Keywords: nonpeptide inhibitor, Src SH2 domain, LibDock, molecular dynamics simulation

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Authors: Desta Gebretekle Shiferaw, Balakrishna Kalluraya

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Triazoles are basic five-membered ring heterocycles with an unsaturated, six-delocalized electron ring system. Since the dawn of click chemistry, triazoles have represented a functional heterocyclic core that has been the foundation of medicinal chemistry. The compounds with 1,2,3-triazole rings can be used in several fields, including medicine, organic synthesis, polymer chemistry, fluorescent imaging, horticulture, and industries, to name a few. Besides that, they found it to have health applications in the prevention and reduction of the risk of diseases, such as anti-cancer, antimicrobial, antiviral, and anti-inflammatory properties. Here, we present the synthesis of twelve 1,2,3-triazolyl chalcone derivatives (4a–l), which were produced in high yields by coupling substituted aldehydes and triazolyl acetophenone (3a–d) in ethanol. The title products were characterized by physicochemical, infrared, nuclear magnetic resonance, and mass spectral methods. The in vitro tests were used to evaluate the antioxidant and antimicrobial activity of each of the prepared molecules. The preliminary assessment and 2,2-diphenyl-1-picrylhydrazyl activity of the title compounds showed significantly higher antibacterial activity and moderate-to-good antifungal and antioxidant activities compared to their standards. This work presents the synthesis of triazolyl chalcone derivatives and their biological activity. Based on the findings, these compounds could be used as lead compounds in antimicrobial and antioxidant research in the future.

Keywords: antibacterial activity, antifungal activity, antioxidant activity, chalcone, 1, 2, 3-triazole

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Authors: Krasimir Ivanov, Elitsa Kolentsova, Dimitar Dimitrov, Petya Petrova, Tatyana Tabakova

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This work studies the effect of chemical composition on the activity and selectivity of γ–alumina supported CuO/ MnO2/Cr2O3 catalysts toward deep oxidation of CO, dimethyl ether (DME) and methanol. The catalysts were prepared by impregnation of the support with an aqueous solution of copper nitrate, manganese nitrate and CrO3 under different conditions. Thermal, XRD and TPR analysis were performed. The catalytic measurements of single compounds oxidation were carried out on continuous flow equipment with a four-channel isothermal stainless steel reactor. Flow-line equipment with an adiabatic reactor for simultaneous oxidation of all compounds under the conditions that mimic closely the industrial ones was used. The reactant and product gases were analyzed by means of on-line gas chromatographs. On the basis of XRD analysis it can be concluded that the active component of the mixed Cu-Mn-Cr/γ–alumina catalysts consists of at least six compounds – CuO, Cr2O3, MnO2, Cu1.5Mn1.5O4, Cu1.5Cr1.5O4 and CuCr2O4, depending on the Cu/Mn/Cr molar ratio. Chemical composition strongly influences catalytic properties, this influence being quite variable with regards to the different processes. The rate of CO oxidation rapidly decrease with increasing of chromium content in the active component while for the DME was observed the reverse trend. It was concluded that the best compromise are the catalysts with Cu/(Mn + Cr) molar ratio 1:5 and Mn/Cr molar ratio from 1:3 to 1:4.

Keywords: Cu-Mn-Cr oxide catalysts, volatile organic compounds, deep oxidation, dimethyl ether (DME)

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Authors: Aman Ullah

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The use of renewable resources in supplementing and/or replacing traditional petrochemical products, through green chemistry, is becoming the focus of research. The utilization of oils can play a primitive role towards sustainable development due to their large scale availability, built-in-functionality, biodegradability and no net CO2 production. Microwaves, being clean, green and environmentally friendly, are emerging as an alternative source for product development. Solvent free conversion of fatty acid methyl esters (FAME's) derived from canola oil and waste cooking oil under microwave irradiation demonstrated dramatically enhanced rates. The microwave-assisted reactions lead to the most valuable terminal olefins with enhanced yields, purities and dramatic shortening of reaction times. Various monomers/chemicals were prepared in high yield in very short time. The complete conversions were observed at temperatures as low as 40 ºC within less than five minutes. The products were characterized by GC-MS, GC-FID and NMR. The monomers were separated and polymerized into different polymers including biopolyesthers, biopolyesters, biopolyamides and biopolyolefins. The polymers were characterized in details for their structural, thermal, mechanical and viscoelastic properties. The ability for complete conversion of oils under solvent free conditions and synthesis of different biopolymers is undoubtedly an attractive concept from both an academic and an industrial point of view.

Keywords: monomers, biopolymers, green chemistry, bioplastics, biomaterials

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Authors: Karima Oldyerou, B. Meddah, A. Tirtouil

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Laurusnobilis is an aromatic plant, common in Algeria and widely used by local people as a source of spice and for medicinal purposes. The essential oil of this plant is the subject of this work in a physicochemical and microbiological study. The extraction of the essential oil was carried by steam distillation and the highest yield (1.5%) was determined in May. The organoleptic and physico-chemical characters are consistent with those obtained in the literature with some differences that can be attributed to certain factors. Evaluation of antibacterial activity showed a sensitivity of Salmonella spp. with an MIC of 2,5 mg.ml-1, and other bacteria of the intestinal flora of Wistar rats: E. coli and Lactobacillus sp. have a high potential for resistance with MICs respectively equal to 10 and 20 mg.ml-1.

Keywords: laurus nobilis, essential oil, physicochemical character, MIC, intestinal flora, antibacterial activity

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Authors: Li Chun Zhao, Zhi Chao Hu, Xi Qiang Liu, Man Lai Lee, Chak Shing Yeung, Man Fei Xu, Yuen Yee Kwan, Alan H. M. Ho, Nickie W. K. Chan, Bin Deng, Zhong Zhen Zhao, Min Xu

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Background: Chuangxiong Rhizoma (Chuangxion, CX) is one of the most frequently used herbs in Chinese medicine because of its wide therapeutic effects such as vasorelaxation and anti-inflammation. Aim: The purposes of this study are (1) to perform non-targeted / targeted analyses of CX methanol extract and water extract, and compare the present data with previously LC-MS or GC-MS fingerprints; (2) to examine the difference between CX methanol extract and water extract for preliminarily evaluating whether current compound markers of methanol extract from crude CX materials could be suitable for quality control of CX water extract. Method: CX methanol extract was prepared according to the Hong Kong Chinese Materia Medica Standards. DG water extract was prepared by boiling with pure water for three times (one hour each). UHPLC-Q-TOF-MS/MS fingerprint analysis was performed by C18 column (1.7 µm, 2.1 × 100 mm) with Agilent 1290 Infinity system. Experimental data were analyzed by Agilent MassHunter Software. A database was established based on 13 published LC-MS and GC-MS CX fingerprint analyses. Total 18 targeted compounds in database were selected as markers to compare present data with previous data, and these markers also used to compare CX methanol extract and water extract. Result: (1) Non-targeted analysis indicated that there were 133 compounds identified in CX methanol extract, while 325 compounds in CX water extract that was more than double of CX methanol extract. (2) Targeted analysis further indicated that 9 in 18 targeted compounds were identified in CX methanol extract, while 12 in 18 targeted compounds in CX water extract that showed a lower lose-rate of water extract when compared with methanol extract. (3) By comparing CX methanol extract and water extract, Senkyunolide A (+1578%), Ferulic acid (+529%) and Senkyunolide H (+169%) were significantly higher in water extract when compared with methanol extract. (4) Other bioactive compounds such as Tetramethylpyrazine were only found in CX water extract. Conclusion: Many new compounds in both CX methanol and water extracts were found by using UHPLC Q-TOF MS/MS analysis when compared with previous published reports. A new standard reference including non-targeted compound profiling and targeted markers functioned especially for quality control of CX water extract (herbal decoction) should be established in future. (This project was supported by Hong Kong Baptist University (FRG2/14-15/109) & Natural Science Foundation of Guangdong Province (2014A030313414)).

Keywords: Chuanxiong rhizoma, fingerprint analysis, targeted analysis, quality control

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Authors: Mary-Luz Olivares-Tenorio, Ruud Verkerk, Matthijs Dekker, Martinus A. J. S. van Boekel

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Cape gooseberry, the fruit of the plant Physalis peruviana L. has gained interest in research given its contents of promising health-promoting compounds like contents. The presence of carotenoids, ascorbic acid, minerals, polyphenols, vitamins and antioxidants. This project aims to study thermal stability of β-carotene, ascorbic acid, catechin and epicatechin and antioxidant activity in the matrix of the Cape Gooseberry. Fruits were obtained from a Colombian field in Cundinamarca. Ripeness stage was 4 (According to NTC 4580, corresponding to mature stage) at the moment of the experiment. The fruits have been subjected to temperatures of 40, 60, 80, 100 and 120°C for several times. β-Carotene, ascorbic acid, catechin and epicatechin content were assessed with HPLC and antioxidant activity with the DPPH method. β-Carotene was stable upon 100°C, and showed some degradation at 120°C. The same behavior was observed for epicatechin. Catechin increased during treatment at 40°C, at 60°C it remained stable and it showed degradation at 80°C, 100°C and 120°C that could be described by a second order kinetic model. Ascorbic acid was the most heat-sensitive of the analyzed compounds. It showed degradation at all studied temperatures, and could be described by a first order model. The activation energy for ascorbic acid degradation in cape gooseberry was 46.0 kJ/mol and its degradation rate coefficient at 100 °C was 6.53 x 10-3 s-1. The antioxidant activity declined for all studied temperatures. Results from this study showed that cape gooseberry is an important source of different health-promoting compounds and some of them are stable to heat. That makes this fruit a suitable raw material for processed products such as jam, juices and dehydrated fruit, giving the consumer a good intake of these compounds.

Keywords: goldenberry, health-promoting compounds, phytochemical, processing, heat treatment

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Authors: Seyedmajid Mehrnia, Maximilan Kuhr, Peter F. Pelz

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Molecular Dynamics (MD) simulation is a proven method to inspect behaviours of lubricant oils in nano-scale gaps. However, most MD simulations on tribology have been performed with atomically smooth walls to determine wall slip and friction properties. This study will investigate the effect of porosity, specifically nano-porous walls, on wall slip properties of hydrocarbon oils confined between two walls in a Couette flow. Different pore geometries will be modelled to investigate the effect on wall slip and bulk shear. In this paper, the Polyalphaolefin (PAO) molecules are confined to a stationary and a moving wall. A hybrid force field consisting of different potential energy functions was employed in this MD simulation. Newton’s law defines how those forces will influence the atoms' movements. The interactions among surface atoms were simulated with an Embedded Atom Method (EAM) potential function which can represent the characteristics of metallic arrangements very strongly. We implemented NERD forcefield for intramolecular potential energy function. Also, Lennard-Jones potential was employed for nonbonded intermolecular interaction.

Keywords: slip length, molecular dynamics, critical shear rate, Couette flow

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Authors: Huda Aldossari

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Members of the Brassicaceae family, such as rocket species, have high concentrations of glucosinolates (GLSs). GSLs and isothiocyanates (ITCs), the product of GLSs hydrolysis, are the most influential compounds that affect flavour in rocket species. Aside from their contribution to the flavour, GSLs and ITCs are of particular interest due to their potential ability to inhibit the growth of human pathogenic bacteria such as E. coli O157. Quantitative and qualitative analysis of glucosinolate compounds in rocket extracts was obtained by Liquid Chromatography-Mass Spectrometry (LC–MS).Each individual component of non-volatile GLSs and ITCs was isolated by High-Performance Liquid Chromatography (HPLC) fractionation. The identity and purity of each fraction were confirmed using Ultra High-Performance Liquid Chromatography (UPLC). The separation of glucosinolates in the complex rocket extractions was performed by optimizing a HPLC fractionation method through changing the mobile phase composition, solvent gradient, and the flow rate. As a result, six glucosinolates compounds (Glucosativin, 4-Methoxyglucobrassicin, Glucotropaeolin GTP, Glucoiberin GIB, Diglucothiobenin, and Sinigrin) have been isolated, identified and quantified in the complex samples. This step aims to evaluate the antibacterial activity of glucosinolates and their enzymatic hydrolysis against bacterial growth of E.coli k12. Therefore, fractions from this study will be used to determine the most active compounds by investigating the efficacy of each component of GLSs and ITCs at inhibiting bacterial growth.

Keywords: rocket, glucosinolates, E.coli k12., HPLC fractionatio

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Authors: Salma Mirza, Syeda Asma Naqvi, Khalid Mohammed Khan, M. Iqbal Choudhary

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In this study twenty-five (25) newly synthesized compounds substituted aryl thiazoles (SAT) 1-25 were synthesized, and in vitro cytotoxicity of these compounds was evaluated against four cancer cell lines namely, MCF-7 (ER+ve breast), MDA-MB-231 (ER-ve breast), HCT116 (colorectal), and, HeLa (cervical) and compared with the standard anticancer drug doxorubicin with IC50 value of 1.56 ± 0.05 μM. Among them, compounds 1, 4-8 and 19 were found to be active against all four cell lines. Compound 20 was found to be selectively active against MCF7 cells with IC50 value of 40.21 ± 4.15 µM, whereas compound 19 was active against only MCF7 and HeLa cells with IC50 values of 46.72 ± 1.8 and 19.86 ± 0.11 μM, respectively. These results suggest that aryl thiazoles 1 and 4 deserve to be investigated further in vivo as anti-cancer agents.

Keywords: anticancer agents, breast cancer cell lines (MCF7, MDA-MB-231), colorectal cancer cell line (HCT-116), cervical cancer cell line (HeLa), Thiazole derivatives

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Authors: Philip Edinger, Christian Ludwig

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The formation and control of tars remain one of the major challenges in the implementation of biomass gasification technologies. Robust, on-line analytical methods are needed to investigate the fate of tar compounds when different measures for their reduction are applied. This work establishes an on-line UV-Vis method, based on a liquid quench sampling system, to monitor tar compounds in biomass gasification processes. Recorded spectra from the liquid phase were analyzed for their tar composition by means of a classical least squares (CLS) and partial least squares (PLS) approach. This allowed for the detection of UV-Vis active tar compounds with detection limits in the low part per million by volume (ppmV) region. The developed method was then applied to two case studies. The first involved a lab-scale reactor, intended to investigate the decomposition of a limited number of tar compounds across a catalyst. The second study involved a gas scrubber as part of a pilot scale wood gasification plant. Tar compound quantification results showed good agreement with off-line based reference methods (GC-FID) when the complexity of tar composition was limited. The two case studies show that the developed method can provide rapid, qualitative information on the tar composition for the purpose of process monitoring. In cases with a limited number of tar species, quantitative information about the individual tar compound concentrations provides an additional benefit of the analytical method.

Keywords: biomass gasification, on-line, tar, UV-Vis

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Authors: Monika Sogani, Zainab Syed, Adrian C. Fisher

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Pollution of estrogenic compounds has caught the attention of researchers as the slight increase of estrogens in the water bodies has a significant impact on the aquatic system. They belong to a class of endocrine disrupting compounds (EDCs) and are able to mimic hormones or interfere with the action of endogenous hormones. The microbial electrochemical remediation system (MERS) is employed here for exploiting an electrophototrophic bacterium for evaluating the capacity of biodegradation of ethinylestradiol hormone (EE2) under anaerobic conditions with power generation. MERS using electro-phototrophic bacterium offers a tailored solution of wastewater treatment in a developing country like India which has a huge solar potential. It is a clean energy generating technology as they require only sunlight, water, nutrients, and carbon dioxide to operate. Its main feature that makes it superior over other technologies is that the main fuel for this MERS is sunlight which is indefinitely present. When grown in light with organic compounds, these photosynthetic bacteria generate ATP by cyclic photophosphorylation and use carbon compounds to make cell biomass (photoheterotrophic growth). These cells showed EE2 degradation and were able to generate hydrogen as part of the process of nitrogen fixation. The two designs of MERS were studied, and a maximum of 88.45% decrease in EE2 was seen in a total period of 14 days in the better design. This research provides a better insight into microbial electricity generation and self-sustaining wastewater treatment facilities. Such new models of waste treatment aiming waste to energy generation needs to be followed and implemented for building a resource efficient and sustainable economy.

Keywords: endocrine disrupting compounds, ethinylestradiol, microbial electrochemical remediation systems, wastewater treatment

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Authors: Seyedeh Bahar Hashemi, Alireza Rahimi, Mehdi Arjmand

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Food is the source of energy and growth through the breakdown of its vital components and plays a vital role in human health and nutrition. Many natural compounds found in plant and animal materials play a special role in biological systems and the origin of many such compounds directly or indirectly is algae. Algae is an enormous source of polysaccharides and have gained much interest in human flourishing. In this study, algae biomass extraction is conducted using deep eutectic-based solvents (NADES) and Ultrasound-assisted extraction (UAE). The aim of this research is to extract bioactive compounds including total carotenoid, antioxidant activity, and polyphenolic contents. For this purpose, the influence of three important extraction parameters namely, biomass-to-solvent ratio, temperature, and time are studied with respect to their impact on the recovery of carotenoids, and phenolics, and on the extracts’ antioxidant activity. Here we employ the Response Surface Methodology for the process optimization. The influence of the independent parameters on each dependent is determined through Analysis of Variance. Our results show that Ultrasound-assisted extraction (UAE) for 50 min is the best extraction condition, and proline:lactic acid (1:1) and choline chloride:urea (1:2) extracts show the highest total phenolic contents (50.00 ± 0.70 mgGAE/gdw) and antioxidant activity [60.00 ± 1.70 mgTE/gdw, 70.00 ± 0.90 mgTE/gdw in 2.2-diphenyl-1-picrylhydrazyl (DPPH), and 2.2′-azino-bis (3-ethylbenzothiazoline-6-sulfonic acid) (ABTS)]. Our results confirm that the combination of UAE and NADES provides an excellent alternative to organic solvents for sustainable and green extraction and has huge potential for use in industrial applications involving the extraction of bioactive compounds from algae. This study is among the first attempts to optimize the effects of ultrasonic-assisted extraction, ultrasonic devices, and deep natural eutectic point and investigate their application in bioactive compounds extraction from algae. We also study the future perspective of ultrasound technology which helps to understand the complex mechanism of ultrasonic-assisted extraction and further guide its application in algae.

Keywords: natural deep eutectic solvents, ultrasound-assisted extraction, algae, antioxidant activity, phenolic compounds, carotenoids

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Authors: Richa Bhardwaj

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Tecomella undulata (Sm.) Seem is a monotypic genus belonging to family Bignoniaceae. The plant holds tremendous potential of medicinal value and has been traditionally used in various ailments like syphilis, leukoderma, blood disorders to name a few. The plant has gained prominence due to the presence of some prominent secondary metabolites. The present study focuses on the GC-MS analysis of leaf extracts of T. undulata which revealed the presence of certain bioactive compounds like stigmasterol, sitosterol, thiazoline, phytol, pthalic acid, methyl alpha ketopalmitate and so forth. A total of about 20 bioactive compounds were identified from the leaf extract spectra. Antimicrobial activity of the leaf extract was assayed against pathogenic bacteria and fungi. The alkaloids from leaf extracts showed antimicrobial activity against E.coli and B.subtilis. The flavonoids from leaves showed positive activity against Penicillium species and Candida albicans. The study thus infers that the presence of bioactive components may be the principle behind the antimicrobial property of different plant parts and therefore Tecomella forms a potential plant for herbal drug formulation.

Keywords: Tecomella undulata, bioactive compounds, GC-MS, antimicrobial activity

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Authors: C. C. Igwe, C. E. Ogbuadike

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Bryophyllum pinnatum is a tropical plant used by the indigenous people of South-East Nigeria as a medicinal plant for the treatment of skin ulcer and is being explored for the production of topical herbal skin ointments. This preliminary study involves the extraction and characterization of bioactive compounds from this plant for anti-skin ulcer, antimicrobial, and antioxidant activity, as well as formulating topical herbal medications for skin ulcer. Thus extraction, percentage yield, moisture content analysis, solvent-solvent fractionation and GC-MS has been carried out on processed leaves sample of B. pinnatum. GC-MS analysis revealed the presence of seven compounds, namely: 1-Octene, 3, 7-dimethyl, 1-Tridecene, E-14-Hexadecenal, 3-Eicosene (E)-, 11-Tricosene, 1-Tridecyn-4-ol and Butanamide. Standardized herbal products have been produced from B. pinnatum extracts. The products are being evaluated for safety and efficacy tests to ascertain their toxicity (if any), anti-ulcer, antibiotic and antioxidant properties. Further work is on-going to characterize the bioactive principles present in the plant extracts.

Keywords: anti-microbial, bioactive compounds, bryophyllum pinnatum, skin ulcer

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Authors: Ahmed Nouasri, Tahar Dob, Toumi Mohamed, Dahmane Dahmane, Soumioa Krimat, Lynda Lamari, Chabane Chelghom

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The aim of this study is to investigate the chemical composition for the first time, and antimicrobial activities of essential oil (EO) of Thymus lanceolatus Desf., an endemic thyme from Tiaret province of Algeria. The chemical composition of hydrodistilled essential oil from flowering aerial parts has been analyzed by GC and GC/MS techniques, the antimicrobial activity was realised by agar disc diffusion method and MIC was determined in solid medium by direct contact. Essential oil of T. lanceolataus has been yielded of 2.336 (w/w) based on dry weight, the analyses cited above, led to the identification of 29 components, which accounted for 97.34% of the total oil. Oxygenated monoterpenes was the main fraction (88.31%) dominated by thymol (80.2%) as major component of this oil, followed by carvacrol (6.25%). The oil was found effective against all tested strains especially fungus, except Pseudomonas aeruginosa were low activity observed, in addition Gram (+) bacteria found to be more sensitive to the EO than Gram (-) bacteria. This activity was ranging from12±2.65mm to 60.00±0.00mm Ø, with the lowest MIC value of under 0.06mg/ml to 12.53mg/ml. This results provided the evidence that the studied plant might indeed be potential sources of natural antimicrobial agents

Keywords: Thymus lanceolatus Desf., essential oil, chemical composition, antimicrobial activities

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Authors: A. Chouaih, N. Benhalima, N. Boukabcha, R. Rahmani, F. Hamzaoui

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Zwitterionic compounds have received the interest of chemists and physicists due to their applications as nonlinear optical materials. Recently, zwitterionic compounds exhibiting high nonlinear optical activity have been investigated. In this context, the molecular electron charge density distribution of the title compound is described accurately using the multipolar model of Hansen and Coppens. The net atomic charge and the molecular dipole moment have been determined in order to understand the nature of inter- and intramolecular charge transfer. The study reveals the nature of intermolecular interactions including charge transfer and hydrogen bonds in the title compound. In this crystal, the molecules form dimers via intermolecular hydrogen bonds. The dimers are further linked by C–H...O hydrogen bonds into chains along the c crystallographic axis. This study has also allowed us to determine various nonlinear optical properties such as molecular electrostatic potential, polarizability, and hyperpolarizability of the title compound.

Keywords: organic compounds, polarizability, hyperpolarizability, dipole moment

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Authors: Amna J. Ghith, Khaled Abu Zid, Khairia Youssef, Nasser Saad

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Backgrounds: The multikinase and vascular endothelial growth factor (VEGF) receptor inhibitors interrupt the pathway by which angiogenesis becomes established and promulgated, resulting in the inadequate nourishment of metastatic disease. VEGFR-2 has been the principal target of anti-angiogenic therapies. We disclose the new thieno pyrimidines as inhibitors of VEGFR-2 designed by a molecular modeling approach with increased synergistic activity and decreased side effects. Purpose: 2-substituted thieno pyrimidines are designed and synthesized with anticipated anticancer activity based on its in silico molecular docking study that supports the initial pharmacophoric hypothesis with a same binding mode of interaction at the ATP-binding site of VEGFR-2 (PDB 2QU5) with high docking score. Methods: A series of compounds were designed using discovery studio 4.1/CDOCKER with a rational that mimic the pharmacophoric features present in the reported active compounds that targeted VEGFR-2. An in silico ADMET study was also performed to validate the bioavailability of the newly designed compounds. Results: The Compounds to be synthesized showed interaction energy comparable to or within the range of the benzimidazole inhibitor ligand when docked with VEGFR-2. ADMET study showed comparable results most of the compounds showed absorption within (95-99) zone varying according to different substitutions attached to thieno pyrimidine ring system. Conclusions: A series of 2-subsituted thienopyrimidines are to be synthesized with anticipated anticancer activity and according to docking study structure requirement for the design of VEGFR-2 inhibitors which can act as powerful anticancer agents.

Keywords: docking, discovery studio 4.1/CDOCKER, heterocycles based anticancer agents, 2-subsituted thienopyrimidines

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Authors: Y. Benmalem , A. Abbad, W. Benstaali, T. Lantri

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Density functional theory is used to investigate the.the structural, electronic, and magnetic properties of the cubic anti-perovskites InNNi3 and ZnNNi3. The structure of antiperovskite also called (perovskite-inverse) identical to the perovskite structure of the general formula ABX3, where A is a main group (III–V) element or a metallic element, B is carbon or nitrogen, and X is a transition metal, displays a wide range of interesting physical properties, such as giant magnetoresistance. Elastic and electronic properties were determined using generalized gradient approximation (GGA), and local spin density approximation (LSDA) approaches, ), as implemented in the Wien2k computer package. The results show that the two compounds are strong ductile and satisfy the Born-Huang criteria, so they are mechanically stable at normal conditions. Electronic properties show that the two compounds studied are metallic and non-magnetic. The studies of these compounds have confirmed the effectiveness of the two approximations and the ground-state properties are in good agreement with experimental data and theoretical results available.

Keywords: anti-perovskites, elastic anisotropy, electronic band structure, first-principles calculations

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Authors: Kobus-Cisowska Joanna, Flaczyk Ewa, Gramza-Michalowska Anna, Kmiecik Dominik, Przeor Monika, Marcinkowska Agata

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In recent years, proceed to the attractiveness of typical bakery products. Expanding the education and nutrition knowledge society will develop the production of functional foods, which has a positive impact on human health. Therefore, the aim of the present study was to evaluate the effect of the addition of white mulberry fruit on the content of biologically active compounds in the new designed functional bread premixes designed for selected disease: anemia, diabetes, obesity and cardiovascular disease. For flavonols and phenolic acids content UPLC was conducted, using an NovaPack C18 column and a gradient elution system. It was found that all attempts bread characterized by a high content of biologically active compounds: polyphenols, phenolic acids, and flavonoids. The highest total content of polyphenolic compounds found in the samples of bread for anemia, diabetes and cardiovascular disease both before and after storage. The analyzed sample differed in content of phenolic acids. The highest content of these compounds were found in samples of bread for anemia and diabetes. It was found that the analyzed sample contained phenolic acids that are derivatives of hydroxybenzoic and hydroxycinnamic acid. The new designed bread contained significant amounts of flavonols, of which the dominant was routine.

Keywords: mulberry, antioxidant, polyphenols, phenolic acids, flavonols

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Authors: R. Raudonis, L. Raudonė, V. Janulis, P. Viškelis

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Pharmacological and clinical studies demonstrated that phenolic compounds particularly flavonoids and phenolic acids are responsible for a wide spectrum of therapeutic activities. Flavonoids and phenolic acids are regarded as natural antioxidants that play an important role in protecting cells from oxidative stress. Qualitatively prepared dry extracts possess high stability and concentration of bio active compounds, facility of standardization and quality control. The aim of this work was to determine the phenolic and antioxidant profiles of Hippophaë rhamnoides L., Betula pendula Roth., Tilia cordata Mill., Sorbus aucuparia L. leaves dry extracts and to identify markers of antioxidant activity. Extracts were analyzed using high-performance liquid chromatography (HPLC) with FRAP post-column assay. Dry extracts are versatile forms possessing wide area of applications, final product ensure consistent phytochemical and functional properties. Seven flavonoids: rutin, hyperoside, isorhamnetin 3-O-rutinoside, isorhamnetin 3-O-glucoside, quercetin, kaempferol, isorhamnetin were identified in dry extract of Hippophaë rhamnoides L. leaves. Predominant compounds were flavonol glycosides which were chosen as markers for quantitative control of dry extracts. Chlorogenic acid, hyperoside, rutin, quercetin, isorhamnetin were prevailing compounds in Betula pendula Roth. leaves extract, whereas strongest ferric reducing activity was determined for chlorogenic acid and hyperoside. Notable amounts of protocatechuic acid and flavonol glycosides, rutin, hyperoside, quercitrin, isoquercitrin were identified in the chromatographic profile of Tilia cordata Mill. Neochlorogenic and chlorogenic acids were significantly dominant compounds in antioxidant profile in dry extract of Sorbus aucuparia L. leaves. Predominant compounds of antioxidant profiles could be proposed as functional markers of quality of phenolic rich raw materials. Dry extracts could be further used for manufacturing of pharmaceutical and nutraceuticals.

Keywords: dry extract, FRAP, antioxidant activity, phenolic

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Authors: Christy Rosaline, Rathankar Roa, Waheeta Hopper

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Persistence of tuberculosis, emergence of multidrug-resistance and extensively drug-resistant forms of the disease, has increased the interest in developing new antitubercular drugs. Developing inhibitors for 3-deoxy-D-arabino-heptulosonate 7-phosphate synthase from Mycobacterium tuberculosis (MtbDAH7Ps), an enzyme involved in shikimate pathway, gives a selective target for antitubercular agents. MtbDAH7Ps was screened against ZINC database, and shortlisted compounds were subjected to induce fit docking. Prime/Molecular Mechanics Generalized Born Surface Area calculation was used to validate the binding energy of ligand-protein complex. Molecular Dynamics analysis for of the lead compounds–MtbDAH7Ps complexes showed that the backbone of MtbDAH7Ps in their complexes were stable. These results suggest that the shortlisted lead compounds ZINC04097114, ZINC15163225, ZINC16857013, ZINC06275603, and ZINC05331260 could be developed into novel drug leads to inhibit DAH7Ps in Mycobacterium tuberculosis.

Keywords: MtbDAH7Ps, Mycobacterium tuberculosis, HTVS, molecular dynamics

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Authors: Aleksandrs Kovalcuks, Mara Duma

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Egg yolk oil is a concentrated source of egg bioactive compounds, such as fat-soluble vitamins, phospholipids, cholesterol, carotenoids and others. To extract lipids and other fat-soluble nutrients from liquid egg yolk, a two-step extraction process involving polar (ethanol) and non-polar (hexane) solvents were used. This extraction technique was based on egg yolk bioactive compounds polarities, where non-polar compound was extracted into non-polar hexane, but polar in to polar alcohol/water phase. But many egg yolk bioactive compounds are not strongly polar or non-polar. Egg yolk phospholipids, cholesterol and pigments are amphipatic (have both polar and non-polar regions) and their behavior in ethanol/hexane solvent system is not clear. The aim of this study was to clarify the behavior of phospholipids, cholesterol and carotenoids during extraction of egg yolk oil with ethanol and hexane and determine the loss of these compounds in egg yolk oil. Egg yolks and egg yolk oil were analyzed for phospholipids (phosphatidylcholine (PC) and phosphatidylethanolamine (PE)), cholesterol and carotenoids (lutein, zeaxanthin, canthaxanthin and β-carotene) content using GC-FID and HPLC methods. PC and PE are polar lipids and were extracted into polar ethanol phase. Concentration of PC in ethanol was 97.89% and PE 99.81% from total egg yolk phospholipids. Due to cholesterol’s partial extraction into ethanol, cholesterol content in egg yolk oil was reduced in comparison to its total content presented in egg yolk lipids. The highest amount of lutein and zeaxanthin was concentrated in ethanol extract. The opposite situation was observed with canthaxanthin and β-carotene, which became the main pigments of egg yolk oil.

Keywords: cholesterol, egg yolk oil, lutein, phospholipids, solvent extraction

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Authors: Juliana A. Knocikova, Yann Bouret, Médéric Argentina, Laurent Counillon

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Cell volume, together with membrane potential and intracellular hydrogen ion concentration, is an essential biophysical parameter for normal cellular activity. Cell volumes can be altered by osmotically active compounds and extracellular tonicity. In this study, a simple mathematical model of osmotically induced cell swelling and shrinking is presented. Emphasis is given to water diffusion across the membrane. The mathematical description of the cellular behavior consists in a system of coupled ordinary differential equations. We compare experimental data of cell volume alterations driven by differences in osmotic pressure with mathematical simulations under hypotonic and hypertonic conditions. Implications for a future model are also discussed.

Keywords: eukaryotic cell, mathematical modeling, osmosis, volume alterations

Procedia PDF Downloads 455

Authors: Najebah Alsaleh, Nirpendra Singh, Udo Schwingenschlogl

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The electronic and transport properties of bulk and monolayer CuSbS2 and CuSbSe2 are determined by using density functional theory and semiclassical Boltzmann transport theory, in order to investigate the role of interlayer coupling for the thermoelectric properties. The calculated band gaps of the bulk compounds are in agreement with experiments and significantly higher than those of the monolayers, which thus show lower Seebeck coefficients. Since also the electrical conductivity is lower, the monolayers are characterized by lower power factors. Therefore, interlayer coupling is found to be essential for the excellent thermoelectric response of CuSbS2 and CuSbSe2, even though it is weak.

Keywords: density functional theory, thermoelectric, electronic properties, monolayer

Procedia PDF Downloads 316

Authors: Beata Kaczmarek-Szczepańska, Lidia Zasada

Abstract:

Marine collagens such as fish skin, bone, cartilage, and scales, including both marine vertebrates and invertebrates sources, are more bioavailable compared to bovine or porcine collagen and have a higher absorption capability and more rapid bloodstream circulation due to their low molecular weight and small particle size. Fish skin may be used as a source of bioactive compounds. The advantage is that fish skin is a by-product of the food industry. The subject of the study is a lyophilizate consisting of a mixture of compounds from the group of glycosaminoglycans and collagen obtained as a result of processing fish skins. Bioactive compounds may find biomedical use in the production of dressing materials for wounds or in tissue engineering for the production of scaffolds for cells. Collagen and glycosaminoglycans were isolated from Salmo salar skin. The final mixture was obtained by the freeze-drying method. In the obtained lyophilizate, the content of amino acids was studied as well as the presence of polysaccharides. The studies showed the presence of glycine, proline, and hydroxyproline, which are the main amino acids of collagen. The HPLC analysis showed the presence of glucose which is a product of polysaccharides hydrolyzation and then reduction of glucuronic acid. It may be assumed that the lyophilizate contains both collagen and polysaccharide, which is probably hyaluronic acid. Acknowledgment: This work was carried out as a result of research project no. TANGO-V-A/0020/2021 financed by the National Centre for Research and Development.

Keywords: collagen, glycosaminoglycans, bioactive compounds, fish skin

Procedia PDF Downloads 109

Authors: A. M. Daneshian Moghaddam, J. Shayegh, J. Dolghari Sharaf

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This study was conducted to assessment the antibacterial activities of different part of basil essential oil on the standard gram-negative bacteria include Escherichia coli, Pseudomonas aeruginosa, Salmonella typhi, and gram-positive ones including Bacillus cereus, Staphylococcus aureus, and Listeria monocytogen. The basil essential oil was provided from two part of plant (leaf and herb) at the two different developmental stage. The antibacterial properties of basil essential oil was studied Also agar disk diffusion, minimal inhibition concentration (MIC) and minimum bactericidal concentration (MBC) were detected. The results of agar disk diffusion tests showed the inhibition zones as follow: Listeria monocytogen 17.11-17.42 mm, St. aureus 29.20-30.56 mm, B. cereus 14.73-16.06 mm, E. coli 21.60-23.58 mm, Salmonella typhi 21.63-24.80 mm and for P. aeruginosa the maximum inhibition zones were seen on leaf essential oil. From the herb part of basil almost similar results were obtained: Listeria monocytogen 17.02-17.67 mm, St. aureus 29.60-30.41 mm, B. cereus 10.66-16.11 mm, E. coli 17.48-23.54 mm, Salmonella typhi 21.58-21.64 mm and for P. aeruginosa the maximum inhibition zones were seen. The MICs for gram-positive bacteria were as: B. cereus ranging 36-18 μg/mL, S. aureus 18 μg/mL, Listeria monocytogen 18-36 μg/mL and for gram-negative bacteria of E. coli, Salmonella typhi and P. aeruginosa were 18-9 μg/mL.

Keywords: basil (Ocimum basilicum) essential oil, gram-positive and gram negative bacteria, antibacterial activity, MIC, MBC

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Authors: Anne Elain, Magali Le Fellic

Abstract:

Halogenated Aromatic Compounds (HAC) are major organic pollutants that are detected in several environmental compartments as a result of their widespread use as solvents, pesticides and other industrial chemicals. The degradation of HAC simultaneously at low temperature and under saline conditions would be useful for remediation of polluted sites. Hence, microbial processes based on the metabolic activities of anaerobic bacteria are especially attractive from an economic and environmental point of view. Metabolites are generally less toxic, less likely to bioaccumulate and more susceptible for further degradation. Studies on biological reductive dehalogenation have largely been restricted to chlorinated compounds while relatively few have focussed on other HAC i.e., fluorinated, brominated or iodinated compounds. The objectives of the present work were to investigate the biodegradation of a mixture of triiodoaromatic molecules in industrial wastewater by an enriched bacterial consortium. Biodegradation of the mixture was studied during batch experiments in an anaerobic reactor. The degree of mineralization and recovery of halogen were monitored by HPLC-UV, TOC analysis and potentiometric titration. Providing ethanol as an electron donor was found to stimulate anaerobic reductive dehalogenation of HAC with a deiodination rate up to 12.4 mg.L-1 per day. Sodium chloride even at high concentration (10 mM) was found to have no influence on the degradation rates nor on the microbial viability. An analysis of the 16S rDNA (MicroSeq®) revealed that at least 6 bacteria were predominant in the enrichment, including Pseudomonas aeruginosa, Pseudomonas monteilii, Kocuria rhizophila, Ochrobacterium anthropi, Ralstonia pickettii and Rhizobium rhizogenes.

Keywords: halogenated aromatics, anaerobic biodegradation, deiodination, bacterial consortium

Procedia PDF Downloads 171