Search results for: furan compounds

Authors: Zohra Benfodda, Valentin Duvauchelle, Chaimae Majdi, David Bénimélis, Catherine Dunyach-Remy, Patrick Meffre

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New antibiotics are necessary to treat microbial pathogens, especially ESKAPE pathogens that are becoming increasingly resistant to available treatment. Despite the medical need, the number of newly approved drugs continues to decline. The majority of antibiotics under clinical development are natural products or derivatives thereof. 43 juglone/naphthazarin derivatives were synthesized using Minisci-type direct C–H alkylation and evaluated for their antibacterial properties against various clinical and reference Gram-positive MSSA, clinical Gram-positive MRSA. Different compounds of the synthesized series showed promising activity against clinical and reference MSSA (MIC: 1–8 μg/ml) and good efficacy against clinical MRSA (MIC: 2–8 μg/ml) strains. The synergistic effects of active compounds were evaluated with reference antibiotics (vancomycin and cloxacillin), and it was found that the antibiotic combination with those active compounds efficiently enhanced the antimicrobial activity and consequently the MIC values of reference antibiotics were lowered up to 1/16th of the original MIC. These synthesized compounds did not present hemolytic activity on sheep red blood cells. In addition to the in silico prediction of ADME profile parameter which is promising and encouraging for further development.

Keywords: juglone, naphthazarin, antibacterial, clinical MRSA, synergistic studies, MIC determination

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Authors: Vagolu S. Krishna, Shan Zheng, Estharla M. Rekha, Luke W. Guddat, Dharmarajan Sriram

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Tuberculosis (TB) remains a major threat to human health. This due to the fact that current drug treatments are less than optimal as well as the rising occurrence of multi drug-resistant and extensively drug-resistant strains of the etiological agent, Mycobacterium tuberculosis (Mt). Given the wide-spread significance of this disease, we have undertaken a design and evaluation program to discover new anti-TB drug leads. Here, our attention is focused on ketol-acid reductoisomerase (KARI), the second enzyme in the branched-chain amino acid biosynthesis pathway. Importantly, this enzyme is present in bacteria but not in humans, making it an attractive proposition for drug discovery. In the present work, we used high-throughput virtual screening to identify seventeen potential inhibitors of KARI using the Birla Institute of Technology and Science in-house database. Compounds were selected based on high docking scores, which were assigned as the result of favourable interactions between the compound and the active site of KARI. The Ki values for two leads, compounds 14 and 16 are 3.71 and 3.06 µM, respectively for Mt KARI. To assess the mode of binding, 100 ns molecular dynamics simulations for these two compounds in association with Mt KARI were performed and showed that the complex was stable with an average RMSD of less than 2.5 Å for all atoms. Compound 16 showed an MIC of 2.06 ± 0.91 µM and a 1.9 fold logarithmic reduction in the growth of Mt in an infected macrophage model. The two compounds exhibited low toxicity against murine macrophage RAW 264.7 cell lines. Thus, both compounds are promising candidates for development as an anti-TB drug leads.

Keywords: ketol-acid reductoisomerase, macrophage, molecular docking and dynamics, tuberculosis

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Authors: Sijing Xiong, Ran Su, Lit-Hsin Loo, Daniele Zink

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The kidney is a major target for toxic effects of drugs, industrial and environmental chemicals and other compounds. Typically, nephrotoxicity is detected late during drug development, and regulatory animal models could not solve this problem. Validated or accepted in silico or in vitro methods for the prediction of nephrotoxicity are not available. We have established the first and currently only pre-validated in vitro models for the accurate prediction of nephrotoxicity in humans and the first predictive platforms based on renal cells derived from human pluripotent stem cells. In order to further improve the efficiency of our predictive models, we recently developed a high content screening (HCS) platform. This platform employed automated imaging in combination with automated quantitative phenotypic profiling and machine learning methods. 129 image-based phenotypic features were analyzed with respect to their predictive performance in combination with 44 compounds with different chemical structures that included drugs, environmental and industrial chemicals and herbal and fungal compounds. The nephrotoxicity of these compounds in humans is well characterized. A combination of chromatin and cytoskeletal features resulted in high predictivity with respect to nephrotoxicity in humans. Test balanced accuracies of 82% or 89% were obtained with human primary or immortalized renal proximal tubular cells, respectively. Furthermore, our results revealed that a DNA damage response is commonly induced by different PTC-toxicants with diverse chemical structures and injury mechanisms. Together, the results show that the automated HCS platform allows efficient and accurate nephrotoxicity prediction for compounds with diverse chemical structures.

Keywords: high content screening, in vitro models, nephrotoxicity, toxicity prediction

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Authors: Chularat Leewuttanakul, Khanitta Ruttarattanamongkol, Sasivimon Chittrakorn

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Rice during grain development stage is a rich source of many bioactive compounds. Dough stage rice contains high amounts of photochemical and can be used for rice milling industries. However, rice grain at dough stage had low milling quality due to high moisture content. Thermal processing can be applied to rice grain for improving milled rice yield. This experiment was conducted to study the chemical and physic properties of dough stage rice grain after roasting treatment. Rice were roasted with two different methods including traditional pan roasting at 140 °C for 60 minutes and using the electrical roasting machine at 140 °C for 30, 40, and 50 minutes. The chemical, physical properties, and bioactive compounds of brown rice and milled rice were evaluated. The result of this experiment showed that moisture content of brown and milled rice was less than 10 % and amylose contents were in the range of 26-28 %. Rice grains roasting for 30 min using electrical roasting machine had high head rice yield and length and breadth of grain after milling were close to traditional pan roasting (p > 0.05). The lightness (L*) of rice did not affect by roasting treatment (p > 0.05) and the a* indicated the yellowness of milled rice was lower than brown rice. The bioactive compounds of brown and milled rice significantly decreased with increasing of drying time. Brown rice roasted for 30 minutes had the highest of total phenolic content, antioxidant activity, α-tocopherol, and ɤ-oryzanol content. Volume expansion and elongation of cooked rice decreased as roasting time increased and quality of cooked rice roasted for 30 min was comparable to traditional pan roasting. Hardness of cooked rice as measured by texture analyzer increased with increasing roasting time. The results indicated that rice grains at dough stage, containing a high amount of bioactive compounds, have a great potential for rice milling industries and the electrical roasting machine can be used as an alternative to pan roasting which decreases processing time and labor costs.

Keywords: bioactive compounds, cooked rice, dough stage rice grain, grain development, roasting

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Authors: Rosemary Anibogwu, Kavita Sharma, Karl De Jesus

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Sagebrush is an abundant and naturally occurring plant in the Intermountain West region of the United States. The plant contains an array of bioactive compounds such as flavonoids, terpenoids, sterols, and phenolic acids. It is important to identify and characterize these compounds because Native Americans use sagebrush as herbal medicine. These compounds are also utilized for preventing infection in wounds, treating headaches and colds, and possess antitumor properties. This research is an exploratory study on the sesquiterpene present in the leaves of sagebrush. The leaf foliage was extracted with 100 % chloroform and 100 % methanol. The percentage yield for the crude was considerably higher in chloroform. The Thin Layer Chromatography (TLC) analysis of the crude extracted unveiled a brown band at Rf = 0.25 and a dark brown band at Rf = 0.74, along with three unknown faint bands the 254 nm UV lamp. Furthermore, the two distinct brown (Achillin) and dark brown band (Hydroxyachillin) in TLC were further utilized in the isolation of pure compounds with column chromatography. The structures of Achillin and Hydroxyachillin were elucidated based on extensive spectroscopic analysis, including TLC, High-Performance Liquid Chromatography (HPLC), 1D- and 2D-Nuclear Magnetic Resonance (NMR), and Mass Spectroscopy (MS). The antioxidant activities of crude extract and three pure compounds were evaluated in terms of their peroxyl radical scavenging by Ferric Reducing Ability of Plasma (FRAP) and 1,1-Diphenyl-2-picryl-hydrazyl (DPPH) methods. The crude extract showed the antioxidant activity of 18.99 ± 0.51 µmol TEg -1 FW for FRAP and 11.59 ± 0.38 µmol TEg -1 FW for DPPH. The activities of Achillin, Hydroxyachillin, and Quercetagetin trimethyl ether were 13.03, 15.90 and 14.02 µmol TEg -1 FW respectively for the FRAP assay. The three purified compounds have been submitted to the National Cancer Institute 60 cancer cell line for further study.

Keywords: HPLC, nuclear magnetic resonance spectroscopy, sagebrush, sesquiterpene lactones

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Authors: Tunca Gul Altuntas, Aziz Baydar, Cemre Acar, Sezen Yılmaz, Tulay Coban

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Free radicals, which are generated in many bioorganic redox processes, play a role in the pathogenesis of several diseases including cancer, arthritis, hemorrhagic shock, inflammatory, cardiovascular, neurodegenerative diseases and age-related degenerative brain diseases. Exposures of normal cell to free radical damages several structures, oxidizes nucleic acids, proteins, lipids, or DNA. Compounds interfere with the action of reactive oxygen species might be useful in prevention and treatment of these pathologies. A series of indole compounds containing piperazine ring were synthesized. Coupling of indole-2-carboxylic acid with monosubstituted piperazines was accomplished with 1,1’-carbonyldiimidazole (CDI) in a good yield. The structures of prepared compounds were verified in good agreement with their 1H NMR (nuclear magnetic resonance), MS (mass spectrophotometry), and IR (infrared spectrophotometry) characteristics. In this work, all synthetized indole derivatives were screened in vitro for their antioxidative potential against vitamin E (α-tocopherol) using different antioxidant assays such as superoxide anion formation, lipid peroxidation levels in rat liver, and 2,2-diphenyl-1-picrylhydrazyl (DPPH) stable radical scavenging activity. The synthesized compounds showed various levels of inhibition compared to vitamin E. This may give promising results for the development of new antioxidant agents.

Keywords: antioxidant, indoles, piperazines, reactive oxygen species

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Authors: Harpreet Singh Kainth

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Rubidium salts have been commonly used as an electrolyte to improve the efficiency cycle of Li-ion batteries. In recent years, it has been implemented into the large scale for further technological advances to improve the performance rate and better cyclability in the batteries. X-ray absorption spectroscopy (XAS) is a powerful tool for obtaining the information in the electronic structure which involves the chemical state analysis in the active materials used in the batteries. However, this technique is not well suited for the industrial applications because it needs a synchrotron X-ray source and special sample file for in-situ measurements. In contrast to this, conventional wavelength dispersive X-ray fluorescence (WDXRF) spectrometer is nondestructive technique used to study the chemical shift in all transitions (K, L, M, …) and does not require any special pre-preparation planning. In the present work, the fluorescent Lα, Lβ₁ , Lβ₃,₄ and Lγ₂,₃ X-ray spectra of rubidium in different chemical forms (Rb₂CO₃ , RbCl, RbBr, and RbI) have been measured first time with high resolution wavelength dispersive X-ray fluorescence (WDXRF) spectrometer (Model: S8 TIGER, Bruker, Germany), equipped with an Rh anode X-ray tube (4-kW, 60 kV and 170 mA). In ₃₇Rb compounds, the measured energy shifts are in the range (-0.45 to - 1.71) eV for Lα X-ray peak, (0.02 to 0.21) eV for Lβ₁ , (0.04 to 0.21) eV for Lβ₃ , (0.15 to 0.43) eV for Lβ₄ and (0.22 to 0.75) eV for Lγ₂,₃ X-ray emission lines. The chemical shifts in rubidium compounds have been measured by considering Rb₂CO₃ compounds taking as a standard reference. A Voigt function is used to determine the central peak position of all compounds. Both positive and negative shifts have been observed in L shell emission lines. In Lα X-ray emission lines, all compounds show negative shift while in Lβ₁, Lβ₃,₄, and Lγ₂,₃ X-ray emission lines, all compounds show a positive shift. These positive and negative shifts result increase or decrease in X-ray energy shifts. It looks like that ligands attached with central metal atom attract or repel the electrons towards or away from the parent nucleus. This pulling and pushing character of rubidium affects the central peak position of the compounds which causes a chemical shift. To understand the chemical effect more briefly, factors like electro-negativity, line intensity ratio, effective charge and bond length are responsible for the chemical state analysis in rubidium compounds. The effective charge has been calculated from Suchet and Pauling method while the line intensity ratio has been calculated by calculating the area under the relevant emission peak. In the present work, it has been observed that electro-negativity, effective charge and intensity ratio (Lβ₁/Lα, Lβ₃,₄/Lα and Lγ₂,₃/Lα) are inversely proportional to the chemical shift (RbCl > RbBr > RbI), while bond length has been found directly proportional to the chemical shift (RbI > RbBr > RbCl).

Keywords: chemical shift in L emission lines, bond length, electro-negativity, effective charge, intensity ratio, Rubidium compounds, WDXRF spectrometer

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Authors: Christophe Gonçalves, Raquel P. F. Guiné, Daniela Teixeira, Fernando J. Gonçalves

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Blueberries are widely valued for their high content in phenolic compounds with antioxidant activity, and hence beneficial for the human health. In this way, a study was done to determine the phenolic composition (total phenols, anthocyanins and tannins) and antioxidant activity of blueberries from three cultivars (Duke, Bluecrop, and Ozarblue) grown in two different Portuguese farms. Initially two successive extractions were done with methanol followed by two extractions with aqueous acetone solutions. These extracts obtained were then used to evaluate the amount of phenolic compounds and the antioxidant activity. The total phenols were observed to vary from 4.9 to 8.2 mg GAE/g fresh weight, with anthocyanin’s contents in the range 1.5-2.8 mg EMv3G/g and tannins contents in the range 1.5- 3.8 mg/g. The results for antioxidant activity ranged from 9.3 to 23.2 mol TE/g, and from 24.7 to 53.4 mol TE/g, when measured, respectively, by DPPH and ABTS methods. In conclusion it was observed that, in general, the cultivar had a visible effect on the phenols present, and furthermore, the geographical origin showed relevance either in the phenols contents or the antioxidant activity.

Keywords: anthocyanins, antioxidant activity, blueberry cultivar, geographical origin, phenolic compounds

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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: 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: Keivan Saeb, Azade Kakouei, Razieh Jafari Hajati, Khalil Pourshamsian, Babak Babakhani

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Urtica Diocia L. from the Urticaceae family is a plant of herbal value and of a noticeable distribution in the north of Iran. The growth of different plants in various natural environments and ecosystems seems to be affected by factors such as the height (from sea surface).To investigate the effect of height on Urtica Diocia L. medicine compounds in its natural environment, three areas with the height of zero, 800 and 1800m were selected.The samples were randomly gathered three times and were dried; also, their compounds was extracted using the Clivenger with the water-distilling method. To determine the medicine compounds, the GC-MS as well as the GC machines were used. The analysis of variance was done in the form of the random-full-block design. The results indicated that there was a significant difference between the percent of EOs in the selected heights; however, such difference was not significant within each height. From among the eight flavors of the study, the phytol compound was more in terms of percentage. By increasing the height the percent of EOs would decrease. lower heights could be considered most appropriate for producing the studied effective materials despite of the moistened climate and soil there.

Keywords: Urtica diocia L., height, EOs, medicine

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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: Abdel-Tawab H. Mossa

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Synthetic pesticides are widely used in large-scale worldwide for control pests in agriculture and public health sectors in both developed and developing countries. Although the positive role of pesticides, they have many adverse toxic effects on humans, animals, and the ecosystem. Therefore, in the last few years, scientists have been searching for new active compounds from natural resources as an alternative to synthetic pesticides. Currently, many commercial natural pesticides are available commercially worldwide. These products are recommended for uses in organic farmers and considered as safe pesticides. This paper focuses on the adverse effects of natural pesticides on mammals. Available commercial pesticides in the market contain essential oils (e.g. pepper, cinnamon, and garlic), plant extracts, microorganism (e.g. bacteria, fungi or their toxin), mineral oils and some active compounds from natural recourses e.g. spinosad, neem, pyrethrum, rotenone, abamectin and other active compounds from essential oils (EOs). Some EOs components, e.g., thujone, pulegone, and thymol have high acute toxicity (LD50) is 87.5, 150 and 980 mg/kg. B.wt on mice, respectively. Natural pesticides such as spinosad, pyrethrum, neem, abamectin, and others have toxicological effects to mammals and ecosystem. These compounds were found to cause hematotoxicity, hepato-renal toxicity, biochemical alteration, reproductive toxicity, genotoxicity, and mutagenicity. It caused adverse effects on the ecosystem. Therefore, natural pesticides in general not safe and have high acute toxicity and can induce adverse effects at long-term exposure.

Keywords: natural pesticides, toxicity, safety, genotoxicity, ecosystem, biochemical

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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: 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

Procedia PDF Downloads 246

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

Procedia PDF Downloads 144