Search results for: quaternary cation compounds (QCC)

Authors: Mustapha Mahmoud Dif, Fouzia Benali-Toumi, Mohamed Benyahia, Sofiane Bouazza, Abbes Dellal, Slimane Baha

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L. multifida is applied to treat rheumatism and cold and has hypoglycemic and anti-inflammatory properties. The present study is to optimize the extraction of phenolic compounds in Algerian Lavandula multifida. The influences of parameters including temperature (decoction and maceration) and extraction time (15min to 45 min) on the flavonoids concentration are studied. The optimal conditions are determined and the quadratic response surfaces draw from the mathematical models. Total phenols were evaluated using Folin sicaltieu methods, total flavonoids were estimated using the Tri chloral aluminum method. The maximum concentration extracted, for total flavonoids, equal to 0.043 mg/g was achieved with decoction and extraction time of 41.55 min. However, for total phenol compounds highest concentration of 0.218 mg/g, is obtained with 45 min at 49.99°C.

Keywords: L multifidi, phenolic content, optimization, time, temperature

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Authors: Shahriar Ghammamy, Masomeh Shahsavary

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In this paper, the optimized geometries and frequencies of the stationary point and the minimum energy paths of C13H12F7ClN2O are calculated by using the DFT (B3LYP) methods with LANL2DZ basis sets. B3LYP/ LANL2DZ calculation results indicated that some selected bond length and bond angles values for the C13H12F7ClN2O.

Keywords: C13H12F7ClN2O, vatural bond orbital, fluorous compounds, functional calculations

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Authors: Viktoriia Malinovska, Iryna Kuklina, Katerina Grabicova, Milos Buric, Pavel Kozak

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Personal care products, including organic UV filters, are considered emerging contaminants and their toxic effects have been a concern for the last decades. Sunscreen compounds continually enter the surface waters via sewage water treatment due to incomplete removal and during human recreational and laundry activities. Despite the environmental occurrence of organic UV filters in the freshwater environment, little is known about their impacts on aquatic biota. In this study, environmentally relevant concentrations of 5-Benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid (BP-4, 2.5 µg/L) and 2-Phenylbenzimidazole-5-sulfonic acid (PBSA, 3 µg/L) were used to evaluate the cardiac and locomotor responses of signal crayfish Pacifastacus leniusculus during a short time period. The effects of these compounds were evident in experimental animals. Specimens exposed to both tested compounds exhibited significantly bigger changes in distance moved and time movement than controls. Significant differences in changes in mean heart rate were detected in both PBSA and BP-4 experimental groups compared to control groups. Such behavioral and physiological alterations demonstrate the ecological effects of selected sunscreen compounds during a short time period. Since the evidence of the impacts of sunscreen compounds is scarce, the knowledge of how organic UV filters influence aquatic organisms is of key importance for future research.

Keywords: aquatic pollutants, behavior, freshwaters, heart rate, invertebrate

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Authors: Hui-Hsin Huang, Sheng-Tung Huang, Chi-Ming Lee, Chiao-Han Yen, Chun-Mao Lin

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At initiation stage, there are no symptoms at initiation stage; however, at late stage, patients suffer symptoms as soon as ovarian cancer metastasis. Moreover, ovarian cancer cells are resistant to some anti-ovarian cancer drugs in clinical. Thus, it is very important to find an effective treatment for resistant ovarian cancer. Anthraquinone derivatives are able to induce DNA damage and lead to cell apoptosis, so several derivatives have been used for clinical application. Therefore, to explore more effective anti-ovarian cancer drugs, this study investigates the mechanism of three new anthraquinone compounds bearing different functional groups to camptothecin-resistance ovarian cell line A2780R2000. Cell viability was determined by MTT assay after treating A2780R2000 with the three new anthraquinone compounds. The results indicated that IC50 values are 33.44μM (Compound I), 25.77μM (Compound II) and 24.59μM (Compound III). Next, through cell cycle analysis, the results demonstrated that three new anthraquinone compounds not only induced A2780R2000 cell cycle arrest at early stage but also apoptosis at late stage. Besides, through apoptosis assay, the results indicated new anthraquinone compound induced apoptosis at late stage. Furthermore, the results of western blot show that the three new anthraquinone compounds lead to A2780R2000 apoptosis through intrinsic pathway. Theses results suggested that three new anthraquinone compounds may be potential new drugs for clinical cancer treatment in the future.

Keywords: anthraquinone, camptothecin, resistance, ovarian cancer

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Authors: Roya Razavizadeh, Razieh Soltaninejad, Hakimeh Oloumi

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Glycyrrhiza glabra L. (Licorice) is one of the oldest medicinal plants in Iran and secondary metabolites present in the plant root is used in food and pharmaceutical industries. With the use of heavy metals as elicitors, plant secondary metabolite production can be increased. In this study, the effects of the concentrations of 1 and 10 μM of zinc oxide and copper oxide on the contents of reducing sugars (as precursor of secondary metabolites), proline, glycyrrhizin, total phenolic compounds, flavonoids and anthocyanin in Glycyrrhiza glabra seedlings were investigated. Also, the correlation between the content of these metabolites in the treated seedlings was examined using Pearson's test. The amount of reducing sugars at concentration of 10 μM zinc oxide was decreased. Whereas, the amounts of proline and glycyrrhizin under treatment 1 and 10 μM copper oxide and 1 μM zinc oxide compared with the control plants was increased. The content of total phenolic compounds was increased with increasing concentrations of copper oxide. The highest amount of flavonoids was observed at concentrations of 1 and 10 μM copper oxide. Anthocyanin content was increased in concentration of 1 μM copper oxide. Also, the tannin content of the Glycyrrhiza glabra seedlings at concentrations of 10 μM zinc oxide was increased. Based on the result it seemed that at concentrations of 1 and 10 μM copper oxide the amount of glycyrrhizin, phenolic compounds, flavonoids, anthocyanins were significantly increased, whereas, zinc oxide had no significant impact on the levels of these metabolites.

Keywords: zinc oxide, copper oxide, phenolic compounds, licorice (glycyrrhiza glabra L.), glycyrrhizin

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Authors: M. A. Rashed, A. S. Mansour, H. Faris, W. Afify

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The calcarenites carbonate rocks of the Quaternary ridges, which extend along the northwestern Mediterranean coastal plain of Egypt, represent an excellent model for the transformation of loose sediments to real sedimentary rocks by the different stages of meteoric diagenesis. The depositional and diagenetic fabrics of the rocks, in addition to the strata orientation, highly affect their ultimate compressive strength and other geotechnical properties. There is a marked increase in the compressive strength (UCS) from the first to the fourth ridge rock samples. The lowest values are related to the loose packing, weakly cemented aragonitic ooid sediments with high porosity, besides the irregularly distributed of cement, which result in decreasing the ability of these rocks to withstand crushing under direct pressure. The high (UCS) values are attributed to the low porosity, the presence of micritic cement, the reduction in grain size and the occurrence of micritization and calcretization processes. The strata orientation has a notable effect on the measured (UCS). The lowest values have been recorded for the samples cored in the inclined direction; whereas the highest values have been noticed in most samples cored in the vertical and parallel directions to bedding plane. In case of the inclined direction, the bedding planes were oriented close to the plane of maximum shear stress. The lowest and highest anisotropy values have been recorded for the first and the third ridges rock samples, respectively, which may attributed to the relatively homogeneity and well sorted grain-stone of the first ridge rock samples, and relatively heterogeneity in grain and pore size distribution and degree of cementation of the third ridge rock samples, besides, the abundance of shell fragments with intra-particle pore spaces, which may produce lines of weakness within the rock.

Keywords: compressive strength, anisotropy, calcarenites, Egypt

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Authors: Lazhar Zourgui

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Opuntia species are used as local medicinal interventions for chronic diseases and as food sources, mainly because they possess nutritional properties and biological activities. Opuntia ficus-indica (L.) Mill, commonly known as prickly pear or nopal cactus, is the most economically valuable plant in the Cactaceae family worldwide. It is a tropical or subtropical plant native to tropical and subtropical America, which can grow in arid and semi-arid climates. It belongs to the family of angiosperms dicotyledons Cactaceae of which about 1500 species of cacti are known. The Opuntia plant is distributed throughout the world and has great economic potential. There are differences in the phytochemical composition of Opuntia species between wild and domesticated species and within the same species. It is an interesting source of plant bioactive compounds. Bioactive compounds are compounds with nutritional benefits and are generally classified into phenolic and non-phenolic compounds and pigments. Opuntia species are able to grow in almost all climates, for example, arid, temperate, and tropical climates, and their bioactive compound profiles change depending on the species, cultivar, and climatic conditions. Therefore, there is an opportunity for the discovery of new compounds from different Opuntia cultivars. Health benefits of prickly pear are widely demonstrated: There is ample evidence of the health benefits of consuming prickly pear due to its source of nutrients and vitamins and its antioxidant properties due to its content of bioactive compounds. In addition, prickly pear is used in the treatment of hyperglycemia and high cholesterol levels, and its consumption is linked to a lower incidence of coronary heart disease and certain types of cancer. It may be effective in insulin-independent type 2 diabetes mellitus. Opuntia ficus-Indica seed oil has shown potent antioxidant and prophylactic effects. Industrial applications of these bioactive compounds are increasing. In addition to their application in the pharmaceutical industries, bioactive compounds are used in the food industry for the production of nutraceuticals and new food formulations (juices, drinks, jams, sweeteners). In my lecture, I will review in a comprehensive way the phytochemical, nutritional, and bioactive compound composition of the different aerial and underground parts of Opuntia species. The biological activities and applications of Opuntia compounds are also discussed.

Keywords: medicinal plants, cactus, Opuntia, actives biomolecules, biological activities

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Authors: Vanda Ferreira Ribeiro, Daiane Tomacheski, Douglas Naue Simões, Michele Pitto, Ruth Marlene Campomanes Santana

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Indoor environments, such as car cabins and public transportation vehicles are places where users are subject to air quality. Microorganisms (bacteria, fungi, yeasts) enter these environments through windows, ventilation systems and may use the organic particles present as a growth substrate. In addition, atmospheric pollutants can act as potential carbon and nitrogen sources for some microorganisms. Compounds base SEBS copolymers, poly(styrene-b-(ethylene-co-butylene)-b-styrene, are a class of thermoplastic elastomers (TPEs), fully recyclable and largely used in automotive parts. Metals, such as cooper and silver, have biocidal activities and the production of the SEBS compounds by melting blending with these agents can be a good option for producing compounds for use in plastic parts of ventilation systems and automotive air-conditioning, in order to minimize the problems caused by growth of pathogenic microorganisms. In this sense, the aim of this work was to evaluate the effect of copper microparticles as antimicrobial agent in compositions based on SEBS/PP/oil/calcite. Copper microparticles were used in weight proportion of 0%, 1%, 2% and 4%. The compounds were prepared using a co-rotating double screw extruder (L/D ratio of 40/1 and 16 mm screw diameter). The processing parameters were 300 rpm of screw rotation rate, with a temperature profile between 150 to 190°C. SEBS based TPE compounds were injection molded. The compounds emission were characterized by gravimetric fogging test. Compounds were characterized by physical (density and staining by contact), mechanical (hardness and tension properties) and rheological properties (melt volume rate – MVR). Antibacterial properties were evaluated against Staphylococcus aureus (S. aureus) and Escherichia coli (E. coli) strains. To avaluate the abilities toward the fungi have been chosen Aspergillus niger (A. niger), Candida albicans (C. albicans), Cladosporium cladosporioides (C. cladosporioides) and Penicillium chrysogenum (P. chrysogenum). The results of biological tests showed a reduction on bacteria in up to 88% in E.coli and up to 93% in S. aureus. The tests with fungi showed no conclusive results because the sample without copper also demonstrated inhibition of the development of these microorganisms. The copper addition did not cause significant variations in mechanical properties, in the MVR and the emission behavior of the compounds. The density increases with the increment of copper in compounds.

Keywords: air conditioner, antimicrobial, cooper, SEBS

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Authors: Deepika Saini, Sandeep Jain, Ajay Kumar

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The quinoline scaffold is one of the most widely studied in the discovery of derivatives with various heterocyclic moieties due to its potential antimalarial activities. In the present study, a chalcone series of quinoline derivatives clubbed with pyrazole were synthesized to evaluate their antimalarial property by in vitro schizont maturation inhibition assay against both chloroquine sensitive, 3D7 and chloroquine resistant, RKL9 strain of Plasmodium falciparum. Further, top five compounds were studied for in vivo preclinical study for antimalarial potential against P. berghei in Swiss albino mice. To understand the mechanism of synthesized analogues, they were screened computationally by molecular docking techniques. Compounds were docked into the active site of a protein receptor, Plasmodium falciparum Cysteine Protease Falcipain-2. The compounds were successfully synthesized, and structural confirmation was performed by FTIR, 1H-NMR, mass spectrometry and elemental analysis. In vitro study suggested that the compounds 5b, 5g, 5l, 5s and 5u possessed best antimalarial activity and further tested for in vivo screening. Compound 5u (CH₃ on both rings) with EC₅₀ 0.313 & 0.801 µg/ml against CQ-S & CQ-R strains of P. falciparum respectively and 78.01% suppression of parasitemia. The molecular docking studies of the compounds helped in understanding the mechanism of action against falcipain-2. The present study reveals the binding signatures of the synthesized ligands within the active site of the protein, and it explains the results from in vitro study in their EC₅₀ values and percentage parasitemia.

Keywords: antimalarial activity, chalcone, docking, quinoline

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Authors: Kabange Kasumbwe, Viresh Mohanlall, Bharti Odhav, Venu Narayanaswamy

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Coumarins are naturally occurring plant metabolites known for their pharmacological properties such as anticoagulant, antimicrobial, anticancer, antioxidant, anti-inflammatory and antiviral properties. The pharmacological and biochemical properties and curative applications of coumarins depend on the substitution around the coumarin core structure. In the present study, seven halogenated coumarins CMRN1-CMRN7 were synthesized and evaluated for their anticancer activity. The cytotoxicity potential of the test compounds was evaluated against UACC62 (Melanoma), MCF-7 (Breast cancer) and PBM (Peripheral Blood Mononuclear) cell lines using MTT assay keeping doxorubicin as standard drug. The apoptotic potential of the coumarin compounds was evaluated against UACC62 (Melanoma) cell by assessing their morphological changes, membrane change, mitochondria membrane potential; pro-apoptotic changes were investigated using the AnnexinV-PI staining, JC-1, caspase-3 enzyme kits respectively on flow cytometer. The synthetic coumarin has strongly suppressed the cell proliferation of UACC-62 (Melanoma) and MCF-7 (Breast) Cancer cells, the higher toxicity of these compounds against UACC-62 (Melanoma) and MCF-7 (Breast) were CMRN3, CMRN4, CMRN5, CMRN6. However, compounds CMRN1, CMRN2, and CMRN7 had no significant inhibitory effect. Furthermore the active compounds CMRN3, CMRN4, CMRN5, CMRN6 exerted antiproliferative effects through apoptosis induction against UACC-62 (Melanoma), suggesting their potential could be considered as attractive lead molecules in the future for the development of potential anticancer agents since one of the important criteria in the development of therapeutic drugs for cancer treatment is to have high selectivity and less or no side-effects on normal cells and these compounds had no inhibitory effect against the PBMC cells.

Keywords: coumarin, MTT, apoptosis, cytotoxicity

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Authors: Gaurav Bhanjana, Ganga Ram Chaudhary, Sandeep Kumar, Neeraj Dilbaghi

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Main sources of endocrine disrupting compounds in the ecosystem are hormones, pesticides, phthalates, flame retardants, dioxins, personal-care products, coplanar polychlorinated biphenyls (PCBs), bisphenol A, and parabens. These endocrine disrupting compounds are responsible for learning disabilities, brain development problems, deformations of the body, cancer, reproductive abnormalities in females and decreased sperm count in human males. Although discharge of these chemical compounds into the environment cannot be stopped, yet their amount can be retarded through proper evaluation and detection techniques. The available techniques for determination of these endocrine disrupting compounds mainly include high performance liquid chromatography (HPLC), mass spectroscopy (MS) and gas chromatography-mass spectrometry (GC–MS). These techniques are accurate and reliable but have certain limitations like need of skilled personnel, time consuming, interference and requirement of pretreatment steps. Moreover, these techniques are laboratory bound and sample is required in large amount for analysis. In view of above facts, new methods for detection of endocrine disrupting compounds should be devised that promise high specificity, ultra sensitivity, cost effective, efficient and easy-to-operate procedure. Nowadays, electrochemical sensors/biosensors modified with nanomaterials are gaining high attention among researchers. Bioelement present in this system makes the developed sensors selective towards analyte of interest. Nanomaterials provide large surface area, high electron communication feature, enhanced catalytic activity and possibilities of chemical modifications. In most of the cases, nanomaterials also serve as an electron mediator or electrocatalyst for some analytes.

Keywords: electrochemical, endocrine disruptors, microscopy, nanoparticles, sensors

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Authors: Kubra Ozkan, Osman Sagdic

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To better understand the benefits of these fresh and fermented fruits on human health, the consequences of human metabolism and the bioavailability must be known. In this study, brine with 10% salt content, sugar, and vinegar (5% acetic acid) was added to fruits (Prunus domestica L. and Prunus amygdalus Batsch) in different formulations. Samples were stored at 20±2˚C for their fermentation for 21 days. The effects of in vitro digestion were determined on the bioactive compounds in fresh and fermented fruits ((Prunus domestica L. and Prunus amygdalus Batsch). Total phenolic compounds, total flavonoid compounds and antioxidant capacities of post gastric (PG), IN (with small intestinal absorbers) and OUT (without small intestine absorbers) samples obtained as gastric and intestinal digestion in vitro were measured. Bioactive compounds and antioxidant capacity were determined by spectrophotometrically. Antioxidant capacity was tested by the CUPRAC methods, the total phenolic content (TPC) was determined by the Folin-Ciocalteu method, the total flavonoid content (TFC) determined by Aluminium trichloride (AlCl3) method. While the antioxidant capacity of fresh Prunus domestica L. and Prunus amygdalus Batsch samples were 2.21±0.05 mg TEAC/g, 4.39±0.02mg TEAC/g; these values for fermented fruits were found 2.37±0.08mg TEAC/g, 5.38±0.07mg TEAC/g respectively. While the total phenolic contents of fresh fruits namely, Prunus domestica L. and Prunus amygdalus Batsch samples were 0.51±0.01mg GAE/g, 5.56±0.01mg GAE/g; these values for fermented fruits were found as 0.52±0.01mg GAE/g, 6.81±0.03mg GAE/g, respectively. While the total flavonoid amounts of fresh Prunus domestica L. and Prunus amygdalus Batsch samples were 0.19±0.01mg CAE/g, 2.68±0.02mg CAE/g, these values for fermented fruits were found 0.20±0.01mg CAE/g, 2.93±0.02mg CAE/g, respectively. This study showed that phenolic, flavonoid compounds and antioxidant capacities of the samples were increased during the fermantation process. As a result of digestion, the amounts of bioactive components decreased in the stomach and intestinal environment. The bioavailability values of the phenolic compounds in fresh and fermented Prunus domestica L. fruits are 40.89% and 43.28%, respectively. The bioavailability values of the phenolic compounds in fresh and fermented Prunus amygdalus Batsch fruits 4.27% and 3.82%, respectively. The bioavailability values of the flavonoid compounds in fresh and fermented Prunus domestica L. fruits are 5.32% and 19.98%, respectively. The bioavailability values of the flavonoid compounds in fresh and fermented Prunus amygdalus Batsch fruits 2.22% and 1.53%, respectively. The bioavailability values of antioxidant capacity in fresh and fermented Prunus domestica L. fruits are 33.06% and 33.51, respectively. The bioavailability values of antioxidant capacity in fresh and fermented Prunus amygdalus Batsch fruits 14.50% and 15.31%, respectively. Fermentation process; Prunus amygdalus Batsch decreased bioavailability while Prunus domestica increased bioavailability. When two fruits are compared; Prunus domestica bioavailability is more than Prunus amygdalus Batsch.

Keywords: bioactivity, bioavailability, fermented, fruit, nutrition

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Authors: Hadriana Bansi, Elizabeth Wina, Toto Toharmat

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Acacia villosa is thornless shrub legume which contents high crude protein. However, the utilization of A. villosa as ruminant feed is limited by its secondary compounds. The aim of this article is to find out the maximum of substitution A. villosa in sheep ration. The nutritional evaluation consisted of in vitro two stages, in vivo, and in vitro gas production trials. The secondary compounds of A. villosa also were analyzed. Evaluating digestibility of increasing level of substitution A. villosa replacing Pennisetum purpureum was using in vitro two stages. The substitution of 30% A. villosa was compared to 100% P. purpureum by in vitro gas production technique and in vivo digestibility. The results of two stages in vitro showed that total phenol, condensed tannin, and non-protein amino acid (NPAA) were high. Substitution 15% A. villosa reached the highest digestibility for both dry matter (DM) and crude protein (CP) which were 67% and 86% respectively, but it was shown that DM and CP digestibility of substitution 30% of A. villosa was still high which were 61.82% and 75-67% respectively. The pattern of gas production showed that first 8 hours total gas production substitution of 30% A. villosa was higher than 100% P. purpureum and declined after 10 hours incubation. In vivo trials showed that substitution of 30% A. villosa significantly increased CP intake, CP digestibility, and nitrogen retention. It can be concluded that substitution A. villosa until 30% still gave the good impact even though it has high secondary compounds.

Keywords: Acacia villosa, digestibility, gas production, secondary compounds

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Authors: Ibrahim M. Labouta, Marwa H. El-Wakil, Hayam M. Ashour, Ahmed M. Hassan, Manal N. Saudi

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The receptor tyrosine kinase c-Met is an attractive target for therapeutic treatment of cancers nowadays. Among the wide variety of heterocycles that have been explored for developing c-Met kinase inhibitors, the 1,2,4-triazines have been rarely investigated, although they are well known in the literature to possess antitumor activities. Herein we describe the design and synthesis of a novel series of 1,2,4-triazine derivatives possessing N-acylarylhydrazone moiety and another series combining the 1,2,4-triazine scaffold to the well-known anticancer drug 6-MP in order to explore their “double-drug” effect. The synthesized compounds were evaluated for their in vitro antitumor activity against three c-Met addicted cancer cell lines (A549, HT-29 and MKN-45). Most compounds showed moderate to excellent antiproliferative activity and four compounds showed potent inhibitory activity more than the reference drug Foretinib against one or more cancer cell lines. The obtained results revealed that the potent compounds are highly selective to A549 (lung adenocarcinoma) cancer cell line. The c-Met kinase inhibitory activity of the potent derivatives is still under investigation. The present study clearly demonstrates that the 1,2,4-triazine core ring exhibits promising antitumor activity with potential c-Met kinase inhibitory activity.

Keywords: 1, 2, 4-triazine, antitumor, c-Met inhibitor, double-drug

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Authors: Turk Ayman, Ahn Jong Hoon, Khalife K. Hala, Gali-Muhtasib Hala, Lee Mi Kyeong

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Laurus nobilis is an aromatic plant widely distributed in the Mediterranean region. The leaves of this plant are frequently used as a spice and as a traditional medicine for several diseases. In our present study, the methanolic extract of L. nobilis leaves showed antioxidant activity. Chromatographic separations of the EtOAc fraction which had the highest antioxidant activity led to the isolation of 12 compounds. Among them, there was a new phenylpropanoid derivative, which was identified by 1D and 2D NMR experiments, as well as high resolution mass spectrometry. In addition, two major compounds, catechin and epicatechin, which showed strong antioxidant activity may be responsible for the antioxidant activity of L. nobilis leaves. Since different plant parts may contain different types of constituents which contribute to the biological activities, we investigated the antioxidant activity of different parts of L. nobilis such as leaves, stems and fruits. Stems of L. nobilis showed the most potent antioxidant activity, followed by leaves. Further quantitation of total phenol and flavonoids contents revealed a positive correlation between the content of these compounds and antioxidant activity. Taken together, phenolic compounds including flavonoids are responsible for antioxidant activity of L. nobilis. In addition, stem parts of L. nobilis are suggested as good sources for antioxidant activity. Conclusively, L. nobilis might be effective in several free radical mediated diseases.

Keywords: antioxidant activity, different parts, Laurus nobilis, phenolic compound

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Authors: Ammar Ouahab, Meriem Houichi , Sanna Mihoubi

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Background: Nigella sativa is an annual flowering plant, belongs to the Ranunculaceae family. It has many pharmacological activities such as anti-inflammatory; anti-bacterial; anti-hepatotoxic activities etc. Materials: In order to predict the pharmacological activity of Nigella Sativa’s compounds, some web based servers were used, namely, PubChem, Molinspiration, ADMET-SAR, PASS online and PharMapper. In addition to that, AutoDOCK was used to investigate the different molecular interactions between the selected compounds and their target proteins. Results: All compounds displayed a stable interaction with their targets and satisfactory binding energies, which means that they are active on their targets. Conclusion: Nigella sativa is an effective medicinal plant that has several ethno-medical uses; the latter uses are proven herein via an in-silico study of their pharmacological activities.

Keywords: Nigella sativa, AutoDOCK, PubChem, Molinspiration, ADMET-SAR, PharMapper, PASS online server, docking

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Authors: Manal M. Hamed, Mosad A. Ghareeb, Abdel-Aleem H. Abdel-Aleem, Amal M. Saad, Mohamed S. Abdel-Aziz, Asmaa H. Hadad

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Natural products derived from medicinal plants provide unlimited opportunities for a new medication leads because of the unmatched accessibility of chemical variation. Six compounds were isolated from the n-butanol extract of Callistemon citrinus (Family Myrtaceae), they were identified as; nepetolide (1), callislignan A (2), 6,8-dimethoxy-4,5-dimethyl-3-methyleneisochroman-1-one (3), 3-methyl-7-O-benzoyl-β-D-glucopyranoside (4), 5, 7, 3', 5'-tetrahydroxy-6, 8-di-C-methyl flavanone (5), and (2R,3R,4S,5S)-2,4-bis(4-hydroxyphenyl)-3,5-dihydroxy-tetrahydropyran (6). The isolated compounds were evaluated as antioxidant and antimicrobial agents. The antioxidant activities of the compounds were determined using DPPH-radical scavenging and total antioxidant capacity (TAC) assays. The results indicated that compound (5) was most active in its capacity to scavenge free radicals in the DPPH assay [SC50 value, 4.65 ± 0.74μg/mL] compared to the standard ascorbic acid and exhibited the highest activity in the TAC assay (610.45 ± 1.67mg AAE/g compound). The pure isolates were tested for their antimicrobial activity against four pathogenic microbial strains including Staphylococcus aureus, Methicillin-resistant Staphylococcus aureus (MRSA), Pseudomonas aeruginosa and Candida albicans. Also, the GC/MS analysis of its leaves essential oil presented nine identified compounds representing 91% of the total oil constituents. The outcomes got from this study give a reasonable justification for the medicinal uses of Callistemon citrinus plant.

Keywords: Callistemon citrinus, flavanone, antioxidant activity, antimicrobial activity, essential oil, Myrtaceae

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Authors: Marina Stramarkou, Sofia Papadaki, Maria Kaloupi, Ioannis Batzakas

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Biofouling is a complex problem of the aquaculture industry, as it reduces the efficiency of the equipment and causes significant losses of cultured organisms. Nowadays, the current antifouling methods are proved to be labor intensive, have limited lifetime and use toxic substances that result in fish mortality. Several species of marine algae produce a wide variety of biogenic compounds with antibacterial and antifouling properties, which are effective in the prevention and control of biofouling and can be incorporated in antifouling coatings. In the present work, Fucus spiralis, a species of macro algae, and Chlorella vulgaris, a well-known species of microalgae, were used for the isolation and recovery of bioactive compounds, belonging to groups of fatty acids, lipopeptides and amides. The recovery of the compounds was achieved through the application of the ultrasound- assisted extraction, an environmentally friendly method, using green, non-toxic solvents. Moreover, the coating of the antifouling agents was done by innovative encapsulation and coating methods, such as electro-hydrodynamic process. For the encapsulation of the bioactive compounds natural matrices were used, such as polysaccharides and proteins. Water extracts that were incorporated in protein matrices were considered the most efficient antifouling coating.

Keywords: algae, electrospinning, fatty acids, ultrasound-assisted extraction

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Authors: Dilesh Indorkar

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The aromatic, six membered ring containing three nitrogen atoms are known as triazines. Three triazines are theoretically possible, 1,3,5-triazine, 1,2,4-triazine and 1,2,3-triazine[1]. The 1,3,5-triazines are amongst the oldest known organic compounds. Originally they were called the symmetric triazines. Usuelly abbreviated to s- or sys triazines. The numbering follows the usual convention of beginning at the hetero atom as shown for the parent compound 1,3,5-triazine (I). The triazine rings, each contain 6 pi electrons which fill three bonding molecular orbital there are also three pairs of non bonding electrons in each molecule which are responsible for basic properties of the compounds.

Keywords: s-triazine, thiazoline, isoxazoline, benzoxazine heterocyclic

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Authors: Brenda O. Mazzola, Adriel Larsen, Romina P. Ollier, Leandro N. Ludueña, Vera A. Alvarez, Jimena S. Gonzalez

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Seaweed is a natural renewable resource with great potential that is not being used by the domestic industry. Here, it was used a kind of invasive algae U. Pinnatifida that causes serious ecological damage on the Argentinian coasts. Alginate is one of the most widely used materials for encapsulation, and has the advantage that is a natural polysaccharide derived from a marine plant. It can form thermally stable hydrogel in the presence of calcium cation. In addition, the hydrogel can be easily produced into particulate form by using simple and gentle method. The aim of this work was to obtain and to characterize novel compounds (alginate/seaweed powder) for the soil nutrition. Alginate water solutions were prepared by concentrations of 20, 30, 40 and 50 g/L, in those solutions 10g/L of seaweed powder was added. Then the dispersions were transferred from a beaker to the atomizer by a peristaltic pump (with 0.05 to 0.1 L/h flow). A tank was filled with 1 L of calcium chloride solution (4 g/L), and the solution was agitated with a magnetic stirrer. The beads were analyzed by means TGA, FTIR and swelling determinations. In addition, the improvements in the soil were qualitative measured. It was obtained beads with different diameters depend on the initial concentration and the flow used. A better dispersions of seaweed and optimal diameter for the plant nutrition applications were obtained for 40g/L concentration and 0.1 L/h flow. The beads show thermal stability and high swelling degree. It can be successfully obtained alginate beads with seaweed powder with a novelty application as plant nutrient.

Keywords: biodegradable, characterization, hydrogel, plant nutrition, seaweed

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Authors: Akanksha Bhatnagar, Sandhya Kortegare, Felice Elefant

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Context: Alzheimer's disease (AD) is a neurodegenerative disorder that is characterized by progressive cognitive decline and memory loss. The cause of AD is not fully understood, but it is thought to be caused by a combination of genetic, environmental, and lifestyle factors. One of the hallmarks of AD is the loss of neurons in the hippocampus, a brain region that is important for memory and learning. This loss of neurons is thought to be caused by a decrease in histone acetylation, which is a process that regulates gene expression. Research Aim: The research aim of the study was to develop mall molecule compounds that can enhance the activity of Tip60, a histone acetyltransferase that is important for memory and learning. Methodology/Analysis: The researchers used in silico structural modeling and a pharmacophore-based virtual screening approach to design and synthesize small molecule compounds strongly predicted to target and enhance Tip60’s HAT activity. The compounds were then tested in vitro and in vivo to assess their ability to enhance Tip60 activity and rescue cognitive deficits in AD models. Findings: The researchers found that several of the compounds were able to enhance Tip60 activity and rescue cognitive deficits in AD models. The compounds were also developed to cross the blood-brain barrier, which is an important factor for the development of potential AD therapeutics. Theoretical Importance: The findings of this study suggest that Tip60 HAT activators have the potential to be developed as therapeutic agents for AD. The compounds are specific to Tip60, which suggests that they may have fewer side effects than other HDAC inhibitors. Additionally, the compounds are able to cross the blood-brain barrier, which is a major hurdle for the development of AD therapeutics. Data Collection: The study collected data from a variety of sources, including in vitro assays and animal models. The in vitro assays assessed the ability of compounds to enhance Tip60 activity using histone acetyltransferase (HAT) enzyme assays and chromatin immunoprecipitation assays. Animal models were used to assess the ability of the compounds to rescue cognitive deficits in AD models using a variety of behavioral tests, including locomotor ability, sensory learning, and recognition tasks. The human clinical trials will be used to assess the safety and efficacy of the compounds in humans. Questions: The question addressed by this study was whether Tip60 HAT activators could be developed as therapeutic agents for AD. Conclusions: The findings of this study suggest that Tip60 HAT activators have the potential to be developed as therapeutic agents for AD. The compounds are specific to Tip60, which suggests that they may have fewer side effects than other HDAC inhibitors. Additionally, the compounds are able to cross the blood-brain barrier, which is a major hurdle for the development of AD therapeutics. Further research is needed to confirm the safety and efficacy of these compounds in humans.

Keywords: Alzheimer's disease, cognition, neuroepigenetics, drug discovery

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Authors: Hossein Mostafavi

Abstract:

A diversity of biological activities and pharmaceutical uses have been attributed to gallic acid derivatives such as antibacterial, anticancer, anti inflammatory. A series of gallic acid derivatives were synthesized, and their structure was confirmed by FT-IR, HNMR, CNMR, elemental analysis. In vitro biological activity of compounds was determined against Proteus vulgaris ATCC 7829, Escherichia coli ATCC 25922, as (Gram-negative) bacteria and bacillus cereus ATCC 11778, Staphylococus aureus ATCC 6538 as (Gram-positive) bacteria. Antibacterial susceptibility tests were done by use of the paper disc diffusion method on Mueller Hinton agar (Merck). Chloramiphenicol, Penicilline, Streptomycin and Tetracycline were standard reference antibiotics. The zone of inhibition against bacteria was measured after 24 hours at 37 °C. Compounds 3, 4, 5 were the main antibacterial compounds against Gram-negative bacteria but not Gram-positive.

Keywords: gallic acid derivatives, antibacterial, antibiotics, inhibition

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Authors: Eman Alzahrani, Hala M. Abo-Dief, Ashraf T. Mohamed

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The present work is aimed at examining carbon steel oil pipelines corrosion using three natural extracts (Eruca Sativa, Rosell and Mango peels) that are used as inhibitors of different concentrations ranging from 0.05-0.1wt. %. Two sulphur compounds are used as corrosion mediums. Weight loss method was used for measuring the corrosion rate of the carbon steel specimens immersed in technical white oil at 100ºC at various time intervals in absence and presence of the two sulphur compounds. The corroded specimens are examined using the chemical wear test, scratch test and hardness test. The scratch test is carried out using scratch loads from 0.5 Kg to 2.0 Kg. The scratch width is obtained at various scratch load and test conditions. The Brinell hardness test is carried out and investigated for both corroded and inhibited specimens. The results showed that three natural extracts can be used as environmentally friendly corrosion inhibitors.

Keywords: inhibition, natural extract, oil pipelines corrosion, sulphur compounds

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Authors: M. Al Zallouha, Y. Landkocz, J. Brunet, R. Cousin, J. M. Halket, E. Genty, P. J. Martin, A. Verdin, D. Courcot, S. Siffert, P. Shirali, S. Billet

Abstract:

Toluene is one of the most used Volatile Organic Compounds (VOCs) in the industry. Amongst VOCs, Benzene, Toluene, Ethylbenzene and Xylenes (BTEX) emitted into the atmosphere have a major and direct impact on human health. It is, therefore, necessary to minimize emissions directly at source. Catalytic oxidation is an industrial technique which provides remediation efficiency in the treatment of these organic compounds. However, during operation, the catalysts can release some compounds, called byproducts, more toxic than the original VOCs. The catalytic oxidation of a gas stream containing 1000ppm of toluene on Pd/α-Al2O3 can release a few ppm of benzene, according to the operating temperature of the catalyst. The development of new catalysts must, therefore, include chemical and toxicological validation phases. In this project, A549 human lung cells were exposed in air/liquid interface (Vitrocell®) to gas mixtures derived from the oxidation of toluene with a catalyst of Pd/α-Al2O3. Both exposure concentrations (i.e. 10 and 100% of catalytic emission) resulted in increased gene expression of Xenobiotics Metabolising Enzymes (XME) (CYP2E1 CYP2S1, CYP1A1, CYP1B1, EPHX1, and NQO1). Some of these XMEs are known to be induced by polycyclic organic compounds conventionally not searched during the development of catalysts for VOCs degradation. The increase in gene expression suggests the presence of undetected compounds whose toxicity must be assessed before the adoption of new catalyst. This enhances the relevance of toxicological validation of such systems before scaling-up and marketing.

Keywords: BTEX toxicity, air/liquid interface cell exposure, Vitrocell®, catalytic oxidation

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Authors: Aliyu Adamu, Fahrul Huyop, Roswanira Abdul Wahab, Mohd Shahir Shamsir

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Halogenated organic compounds occur in huge amount in biosphere. This is attributable to the diverse use of halogen-based compounds in the synthesis of various industrially important products. Halogenated compound is toxic and may persist in the environment, thereby causing serious health and environmental pollution problems. L-2-haloacid dehalogenases (EC 3.8.1.2) catalyse the specific cleavage of carbon-halogen bond in L-isomers of halogenated compounds, which consequently reverse the effects of environmental halogen-associated pollution. To enhance the efficiency and utility of these enzymes, this study investigates the catalytic amino acid residues and the molecular functional mechanism of DehL, by classical molecular dynamic simulations, MM-PBSA and ab initio fragments molecular orbital (FMO) calculations. The results of the study will serve as the basis for the molecular engineering of the enzyme.

Keywords: DehL, Functional mechanism, Catalytic residues, L-2-haloacid dehalogenase

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Authors: Neeraj Kumar Mishra, In Su Kim

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The isoindoline, indazole and indole heterocycles are ubiquitous structural motif found in heterocyclic compounds as they exhibit biological and medicinal applications. For example, isoindoline motif is present in molecules that act as endothelin-A receptor antagonists and dipeptidyl peptidase inhibitors. Moreover, isoindoline derivatives are very crucial constituents in the field of materials science as attractive candidates for organic light-emitting devices. However, compounds containing the indazole motif are known to exhibit to a variety of biological activities, such as estrogen receptor, HIV protease inhibition and anti-tumor activity. The prevalence of indazoles and indoles has led to the development of many useful methods for their preparation. Thus, isoindoline, indazole and indole heterocycles can be new candidates for the next generation of pharmaceuticals. Therefore, the development of highly efficient strategies for the formation of these heterocyclic architectures is an area of great interest in organic synthesis. The past years, transition-metal-catalyzed C−H activation followed by annulation reaction has been frequently used as a powerful tool to construct various heterocycles. Herein, we describe our recent achievements about the transition-metal-catalyzed tandem cyclization reactions of N-benzyltriflamides, 1,2-disubstituted arylhydrazines, acetanilides, etc. via C−H bond activation to access the corresponding bioactive heterocylic scaffolds.

Keywords: biologically active, C-H activation, heterocyclic compounds, transition-metal catalysts

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Authors: Arunporn Itharat, Srisopa Ruangnoo, Pakakrong Thongdeeying

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The rhizomes of Dioscorea membranacea (DM) has long been used in Thai Traditional medicine to treat cancer and inflammatory conditions such as rheumatism. The objective of this study was to investigate anti-inflammatory activity by determining the inhibitory effect on LPS-induced TNF-α from RAW264.7 cells of crude extracts and pure isolated compounds from DM. Three known dihydrophenantrene compounds were isolated by a bioassay guided isolation method from DM ethanolic extract [2,4 dimethoxy-5,6-dihydroxy-9,10-dihydrophenanthrene (1) and 5-hydroxy-2,4,6-trimethoxy-9,10-dihydrophenanthrene(2) and 5,6,2 -trihydroxy 3,4-methoxy, 9,10- dihydrophenanthrene (3)]. 1 showed the highest inhibitory effect on PGE2, followed by 3 and 1 (IC50 = 2.26, 4.97 and >20 μg/ml or 8.31,17.25 and > 20 µM respectively). These findings suggest that this plant showed anti-inflamatory effects by displaying an inhibitory effect on TNF-α release, hence, this result supports the usage of Thai traditional medicine to treat inflammation related diseases.

Keywords: Dioscorea membranacea, anti-inflammatory activity, TNF-Alpha , dihidrophenantrene compound

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Authors: Nazli Eslamirad, Peter C. Junk, Jun Wang, Glen B. Deacon

Abstract:

Since coordination behavior of pyrazoles and pyrazolate ions are widely versatile towards a great range of metals such as d-block, f-block as well as main group elements; they attract interest as ligands for preparing compounds. A variety of rare-earth pyrazolate complexes have been synthesized by redox transmetalation/protolysis (RTP) previously, therefore, a variety of rare-earth pyrazolate complexes using two pyrazoles, 3,5-dimethylpyrazole (Me₂pzH) and 3,5-di-tert -butylpyrazolate (t-Bu₂pzH), in which the structures span the whole La-Lu array beside Sc and Y has been synthesized by RTP reaction. There have been further developments in this study: Synthesizing structure of [Tb(Me₂pz)₃(thf)]₂ which is isomorphous with those of the previously reported [Dy(Me₂pz)₃(thf)]₂ and [Lu(Me₂pz)₃(thf)]₂ analogous that has two µ-1(N):2(Nʹ)-Me2pz ligands (the most common pyrazolate ligation for non-rare-earth complexes). Previously most of the reported compounds using t-Bu2pzH were monomeric compounds however the lanthanum derivative [La(Me₂pz)₃thf₂] ,which has been reported previously without crystal structure, has now been structurally characterized, along with cerium and lutetium analogue. Also a polymeric structure with samarium has now been synthesized which the neodymium analogue has been reported previously and comparing these polymeric structures can support the idea that the geometry of Sm(tBu₂pz)₃ affect the coordination of the solvent. Also, by using 1,2-dimethoxyethane (DME) instead of tetrahydrofuran (THF) new [Er(tBu₂pz)₃ (dme)₂] has now been reported.

Keywords: lanthanoid complexes, pyrazolate, redox transmetalation/protolysis, x-ray crystal structures

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Authors: Sihame Amakrane, Zineb Ouahdi, Mohammed Salah, Said Belaaouad

Abstract:

\This research explores the efficacy of novel pyrimidine derivatives on bacterial strains such as Escherichia coli, Staphylococcus aureus, and Myccobacterium tuberculosis, utilizing bending energy calculations. Of the 25 compounds examined, 13 displayed potent activity against all the bacterial strains under study, exhibiting bending energy measurements between -7.4 and -10.7 kcal/mol. The -7.4 kcal/mol value corresponds to the bending energy of the SA12 and SA13 compounds with the 2xct protein (Staphylococcus aureus), whereas the -10.7 kcal/molis linked with the bending energy of SA6 and SA11 compounds with the 6GAV protein (Myccobacterium tuberculosis). Further research will involve a QSAR (Quantitative Structure-Activity Relationship) study aimed at constructing a reliable model to combat the aforementioned bacterial strains and a molecular dynamics study to evaluate the stability of ligand-protein complexes.

Keywords: docking, QSAR, bending energy, e. coli

Procedia PDF Downloads 47

Authors: Vesna Tumbas Šaponjac, Sonja Djilas, Jasna Čanadanović-Brunet, Gordana Ćetković, Jelena Vulić, Slađana Stajčić, Milica Vinčić

Abstract:

Substantial interest has been expressed in fruits and berries due to their potential favourable health effects and high content of polyphenols, especially flavonoids and anthocyanins. Chokeberries (Aronia melanocarpa) are dark berries, similar to blackcurrants, that have been used by native Americans both as a food resource and in traditional medicine for treatment of cold. Epidemiological studies revealed positive effects of chokeberries on colorectal cancer, cardiovascular diseases, and various inflammatory conditions. Chokeberries are well known as good natural antioxidants, which contain phenolic compounds, flavonoids, anthocyanidins and antioxidant vitamins. The aim of this study was to provide information on polyphenolic compounds present in fresh chokeberries as well as to determine its antioxidant activity. Individual polyphenolic compounds have been identified and quantified using HPLC/UV-Vis. Results showed that the most dominant phenolic acid was protocatechuic acid (274.23 mg/100 g FW), flavonoid rutin (319.66 mg/100 g FW) and anthocyanin cyanidin-3-galactoside (1532.68 mg/100 g FW). Generally, anthocyanins were predominant compounds in fresh chokeberry (2342.82 mg/100 g FW). Four anthocyanins have been identified in fresh chokeberry and all of them were cyanidin glicosides. Antioxidant activity was determined using spectrophotometric DPPH assay and compared to standard antioxidant compound vitamin C. The resulting EC50 value (amount of fresh chokeberries that scavenge 50% of DPPH radicals) is 0.33 mg vitamin C equivalent/100 g FW. The results of this investigation provide evidence on high contents of phenolic compounds, especially anthocyanins, in chokeberries as well as high antioxidant activity of this fruit.

Keywords: chokeberry, polyphenols, antioxidant, DPPH radicals

Procedia PDF Downloads 549