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Amy D Lynes, Chris S Hawes, Kevin Byrne, Wolfgang Schmitt, Thorfinnur Gunnlaugsson
Flexible benzene-1,3,5-tricarboxamides (BTAs), organic species well-known for their tendencies to form functional soft-materials by virtue of their complementary hydrogen bonding, are explored as structurally reinforcing supramolecular building blocks in porous coordination polymers. We report the synthesis and characterisation of two related, carboxylate-terminated BTA derivatives, and the structure and functionality of their polymeric Cd(ii) complexes. The polycarboxylate ligand benzene-1,3,5-tricarboxamide tris(phenylacetic acid) H3L1 was prepared, and the analogous trimethyl benzene-1,3,5-tricarboxamide tris acetate Me3L2 was prepared and its single crystal structure elucidated...
March 22, 2018: Dalton Transactions: An International Journal of Inorganic Chemistry
Jiayuan Zhao, Jordan Nelson, Oluwabunmi Dada, Georgios Pyrgiotakis, Ilias G Kavouras, Philip Demokritou
Users of electronic cigarettes (e-cigs) are exposed to particles and other gaseous pollutants. However, major knowledge gaps on the physico-chemical properties of such exposures and contradictory data in published literature prohibit health risk assessment. Here, the effects of product brand, type, e-liquid flavoring additives, operational voltage, and user puffing patterns on emissions were systematically assessed using a recently developed, versatile, e-cig exposure generation platform and state-of-the-art analytical methods...
March 22, 2018: Inhalation Toxicology
José Luis Martínez-Rodríguez, Rosalinda Gutiérrez-Hernández, Claudia Araceli Reyes-Estrada, Angelica Judith Granados-López, Tatiana Arcos-Ortega, Jesús Adrián López
The metabolism of aromatic hydrocarbons by the organism forms products that cause cell death depending on the type of exposure. Benzene exposure has been linked to oxidative stress, hepatic damage, aplastic anemia and hematopoietic cancer as lymphoid and myeloid leukemia. However, there are not fast methods to evaluate chronically benzene exposure in human blood. The objective of this work was the evaluation of the correlation between oxidative damage with benzene exposure and the level of Cellular Plasma Membrane Stability (CPMS) in erythrocytes to use it as a future indicator to determine the grade of benzene intoxications...
March 22, 2018: Toxicology Mechanisms and Methods
Se Eun Byeon, Young-Su Yi, Jongsung Lee, Woo Seok Yang, Ji Hye Kim, Jooyoung Kim, Suntaek Hong, Jong-Hoon Kim, Jae Youl Cho
Hydroquinone (HQ, 1,4-benzenediol) is a hydroxylated benzene metabolite with various biological activities, including anti-oxidative, neuroprotective, immunomodulatory, and anti-inflammatory functions. However, the anti-cancer activity of HQ is not well understood. In this study, the in vitro and in vivo anti-cancer activity of HQ was investigated in various cancer cells and tumor-bearing mouse models. HQ significantly induced the death of A431, SYF, B16F10, and MDA-MB-231 cells and also showed a synergistic effect on A431 cell death with other anti-cancer agents, such as adenosine-2',3'-dialdehyde and buthionine sulfoximine...
March 19, 2018: International Journal of Molecular Sciences
Lidija Radovanović, Jelena Rogan, Dejan Poleti, V Marko Rodić, Zvonko Jagličić
Two new isostructural M(II) (M = Ni, Co) complexes with 2,2'-dipyridylamine (dipya) and dianion of terephthalic acid (H2tpht), [M(dipya)2(H2O)2](tpht) ∙ 2H2O, have been synthesized by ligand exchange reaction and characterized by single-crystal X-ray diffraction, FTIR spectroscopy, TG/DSC analysis and magnetic measurements. The crystal structures of [M(dipya)2(H2O)2](tpht) ∙ 2H2O consist of discrete complex units in which M(II) adopts deformed octahedral geometries. Two dipya ligands and two water molecules are coordinated to M(II) atom, tpht acts as a counter ion, while additional two water molecules remained uncoordinated...
March 2018: Acta Chimica Slovenica
Boyang Hu, Hanqing Zhao, Zili Chen, Chen Xu, Jianzhuang Zhao, Wenting Zhao
Triazole pesticides are organic nitrogen-containing heterocyclic compounds, which contain 1,2,3-triazole ring. In order to develop potential glucosamine-6-phosphate synthase (GlmS) inhibitor fungicides, forty compounds of triazole derivatives were synthesized in an efficient way, thirty nine of them were new compounds. The structures of all the compounds were confirmed by high resolution mass spectrometer (HRMS), ¹H-NMR and13 C-NMR. The fungicidal activities results based on means of mycelium growth rate method indicated that some of the compounds exhibited good fungicidal activities against P...
March 21, 2018: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry
Min Liu, Xu-Feng Yang, Hai-Bin Zhu, Bao-Sheng Di, Yue Zhao
A Keggin-type polyoxometalate (POM)-templated metal-organic framework, [Cd(TTPB-4)(DMF)3]4[PMo12O40]2[HPMo12O40]·6DMF·4H2O (1), based on a newly designed linker of TTPB-4 [TTPB-4 = 1,3,5-tris(4-(4H-1,2,4-triazol-4-yl)phenyl)benzene], has been hydrothermally synthesized and characterized using IR, XRD, TGA, UV-Vis and photoluminescence spectra. Single-crystal X-ray crystallography reveals that 1 represents a unique POM-templated four-fold interpenetrated 3-D coordination network. The POM-templated MOF of 1 exhibits strong chemical stability that can withstand aqueous solutions of various pH-values (2-10)...
March 21, 2018: Dalton Transactions: An International Journal of Inorganic Chemistry
Rui-Zhi Zhang, Ren-Hao Yin, Yong-Hao Luo
For the safe disposal of MSW, a four-step gasification-combustion conversion process is proposed in this work, consisting of material gasification, ash melting, syngas conversion and combustion. Based on the control method of dioxin in gasification process which has been studied previously, experiments of tar chlorination process under oxidative atmospheres were carried out in a homogeneous flow reaction system, using benzene as the tar model compound, to find a way for the inhibition of CCl formation during the syngas combustion process...
March 17, 2018: Waste Management
Ashley L Bolden, Kim Schultz, Katherine E Pelch, Carol F Kwiatkowski
BACKGROUND: In the last decade unconventional oil and gas (UOG) extraction has rapidly proliferated throughout the United States (US) and the world. This occurred largely because of the development of directional drilling and hydraulic fracturing which allows access to fossil fuels from geologic formations that were previously not cost effective to pursue. This process is known to use greater than 1,000 chemicals such as solvents, surfactants, detergents, and biocides. In addition, a complex mixture of chemicals, including heavy metals, naturally-occurring radioactive chemicals, and organic compounds are released from the formations and can enter air and water...
March 21, 2018: Environmental Health: a Global Access Science Source
Huda S AlSalem, Chloe Holroyd, Melissa Danial Iswan, Andrew B Horn, Melissa A Denecke, Sven P K Koehler
We report the unambiguous detection of phenyl groups covalently attached to functionalised graphene using non-linear spectroscopy. Sum-frequency generation was employed to probe graphene on a gold surface after chemical functionalisation using a benzene diazonium salt. We observe a distinct resonance at 3064 cm-1 which can clearly be assigned to an aromatic C-H stretch by comparison with a self-assembled monolayer on a gold substrate formed from benzenethiol. Not only does sum-frequency generation spectroscopy allow one to characterise functionalised graphene with higher sensitivity and much better specificity than many other spectroscopic techniques, but it also opens up the possibility to assess the coverage of graphene with functional groups, and to determine their orientation relative to the graphene surface...
March 20, 2018: Physical Chemistry Chemical Physics: PCCP
Suresh Palanivel, Anastasia Zhurina, Phuong Doan, Jerome G Chandraseelan, Vinoth Kumar Megraj Khandelwal, Fedor I Zubkov, Kamran T Mahmudov, Armando J L Pombeiro, Olli Yli-Harja, Meenakshisundaram Kandhavelu
Arylhydrazones of active methylene compounds (AHAMCs) are potent chemotherapy agents for the cancer treatment. AHAMCs enhance the apoptotic cell death and antiproliferation properties in cancer cells. In this study, a series of AHAMCs, 13 compounds, was assayed for cytotoxicity, apoptosis, externalization of phosphatidylserine, heterogeneity and cellular calcium level changes. The in vitro cytotoxicity study against HEK293T cells suggests that AHAMCs have significant cytotoxic effect over the concentrations...
March 2018: Saudi Pharmaceutical Journal: SPJ: the Official Publication of the Saudi Pharmaceutical Society
Zengyin Zhu, Mancheng Zhang, Wei Wang, Qing Zhou, Fuqiang Liu
A series of magnetic multi-amine resins (MMARs, named E1D9-E9D1) was proposed for the removal of tetracycline (TC) and Cu(II) in sole and binary solutions. Results showed that the N content of the resins increased sharply from 1.7% to 15.49%, and the BET surface areas decreased from 1433.4 m2 /g to 8.9 m2 /g with methyl acrylate ratio increasing from E1D9 to E9D1. Their adsorption capacities for TC and Cu(II) could reach 0.243 and 0.453 mmol/g, respectively. The adsorption isotherms of TC onto MMARs transformed from heterogeneous adsorption to monolayer-type adsorption with DVB monomer ratio in resin matrix decrease, suggesting the dominant physical adsorption between TC and benzene rings...
March 19, 2018: Scientific Reports
Saddaf Rashid, Muhammad Arshad, Maryam Siddiqa, Rafiq Ahmad
Air quality in urban areas is generally poor especially at traffic intersections and roadsides due to continuous vehicular emissions comprising poly aromatic hydrocarbons, heavy metals, benzene, diesel soot etc. The objective of this study was to compare the primary DNA damage in traffic police wardens occupationally exposed to airborne Cd and Zn (exposed group) and educational institution with negligible exposure to airborne Cd and Zn (control group). Blood levels of Cd and Zn in traffic police wardens and control group were determined by Flame Atomic Absorption Spectroscopy (FAAS) and DNA damage was assessed by using Comet assay...
March 6, 2018: Science of the Total Environment
Anand Mohan Verma, Harshal D Kawale, Kushagra Agrawal, Nanda Kishore
In the pyrolysis of Sphagnum moss species, p-isopropenylphenol (p-IPP) is a major product which has been considered in this density functional theory based computational study for its conversion to various products such as benzene, phenol, 4-propenylphenol, indan-5-ol, 4-propylcyclohexanone, 4-cyclopropylphenol, etc. In order to achieve these products, eight different reaction schemes are performed using B3LYP/6-311 + g (d,p) level of theory. Further, thermodynamic properties such as reaction free energies and reaction enthalpies associated with these eight reaction schemes are developed in the temperature range of 298-898 K...
March 9, 2018: Journal of Molecular Graphics & Modelling
Xiujuan Kong, Zihao Wu, Ziran Ren, Kaiheng Guo, Shaodong Hou, Zhechao Hua, Xuchun Li, Jingyun Fang
Degradation of three lipid regulators, i.e., gemfibrozil, bezafibrate and clofibric acid, by a UV/chlorine treatment was systematically investigated. The chlorine oxide radical (ClO• ) played an important role in the degradation of gemfibrozil and bezafibrate with second-order rate constants of 4.2 (±0.3) × 108  M-1  s-1 and 3.6 (±0.1) × 107  M-1  s-1 , respectively, whereas UV photolysis and the hydroxyl radical (HO• ) mainly contributed to the degradation of clofibric acid. The first-order rate constants (k') for the degradation of gemfibrozil and bezafibrate increased linearly with increasing chlorine dosage, primarily due to the linear increase in the ClO• concentration...
March 6, 2018: Water Research
Shuang Luo, Lingwei Gao, Zongsu Wei, Richard Spinney, Dionysios D Dionysiou, Wei-Ping Hu, Liyuan Chai, Ruiyang Xiao
Hydroxyl radical (• OH) based advanced oxidation technologies (AOTs) are effective for removing non‒steroidal anti-inflammatory drugs (NSAIDs) during water treatment. In this study, we systematically investigated the degradation kinetics of naproxen (NAP), a representative NSAID, with a combination of experimental and theoretical approaches. The second-order rate constant (k) of• OH oxidation of NAP was measured to be (4.32 ± 0.04) × 109  M-1  s-1 , which was in a reasonable agreement with transition state theory calculated k value (1...
March 5, 2018: Water Research
Pengfei Xu, Fan Hong, Jing Wang, Shu Dai, Jialin Wang, Yonggong Zhai
Constitutive androstane receptor (CAR) is a nuclear receptor that not only regulates drug-metabolizing enzymes but also influences energy metabolism. TC, 1, 4-bis [2-(3, 5-dichloropyridyloxy)] benzene (TCPOBOP) has been shown to inhibit lipogenesis in the liver and adipose tissues. The mammary gland is mainly composed of fat pads and duct systems in adolescent female mice. Here, activation of CAR by TC reduces the mammary gland weight, blocks lipid accumulation by inhibiting lipogenesis and gluconeogenesis, and accelerates collagen formation and fibrosis in the mammary fat pad of adolescent female mice...
March 14, 2018: Toxicology Letters
Ram Naresh Bharagava, Sujata Mani, Sikandar I Mulla, Ganesh Dattatraya Saratale
This study deals the biodegradation of crystal violet dye by a ligninolytic enzyme producing bacterium isolated from textile wastewater that was characterized and identified as Aeromonas hydrophila based on the 16 S rRNA gene sequence analysis. The degradation of crystal violet dye was studied under different environmental and nutritional conditions, and results showed that the isolated bacterium was effective to decolourize 99% crystal violet dye at pH 7 and temperature 35 °C in presence of sucrose and yeast extract as C and N source, respectively...
March 15, 2018: Ecotoxicology and Environmental Safety
Xiaodi Niu, Yawen Gao, Yiding Yu, Yanan Yang, Guizhen Wang, Lin Sun, Hongsu Wang
Previous studies found that the activity of Sortase A, a bacterial surface protein from Staphylococcus aureus, was inhibited by curcumin and its analogues. To explore this inhibitory mechanism, Sortase A and its inhibitors in complex systems were studied by molecular docking, molecular modelling, binding energy decomposition calculation, and steered molecular dynamics simulations. Energy decomposition analysis indicated that PRO-163, LEU-169, GLN-172, ILE-182, and ILE-199 are key residues in Sortase A-inhibitor complexes...
March 16, 2018: Journal of Biomolecular Structure & Dynamics
Y K Law, A A Hassanali
In this work, we examine the importance of nuclear quantum effects on capturing the line broadening and vibronic structure of optical spectra. We determine the absorption spectra of three aromatic molecules indole, pyridine, and benzene using time dependent density functional theory with several molecular dynamics sampling protocols: force-field based empirical potentials, ab initio simulations, and finally path-integrals for the inclusion of nuclear quantum effects. We show that the absorption spectrum for all these chromophores are similarly broadened in the presence of nuclear quantum effects regardless of the presence of hydrogen bond donor or acceptor groups...
March 14, 2018: Journal of Chemical Physics
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