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https://www.readbyqxmd.com/read/28174041/occurrence-origin-and-toxicity-of-disinfection-byproducts-in-chlorinated-swimming-pools-an-overview
#1
REVIEW
Tarek Manasfi, Bruno Coulomb, Jean-Luc Boudenne
Disinfection treatments are critical to conserve the microbiological quality of swimming pool water and to prevent water-borne infections. The formation of disinfection byproducts (DBPs) in swimming pools is an undesirable consequence resulting from reactions of disinfectants (e.g. chlorine) with organic and inorganic matter present in pool water, mainly brought by bathers. A considerable body of occurrence studies has identified several classes of DBPs in swimming pools with more than 100 compounds detected, mainly in chlorinated freshwater pools...
January 30, 2017: International Journal of Hygiene and Environmental Health
https://www.readbyqxmd.com/read/28168765/prediction-of-anti-alzheimer-s-activity-of-flavonoids-targeting-acetylcholinesterase-in-silico
#2
Subrata Das, Monjur A Laskar, Satyajit D Sarker, Manabendra D Choudhury, Prakash Roy Choudhury, Abhijit Mitra, Shajarahtunnur Jamil, Siti Mariam A Lathiff, Siti Awanis Abdullah, Norazah Basar, Lutfun Nahar, Anupam D Talukdar
INTRODUCTION: Prenylated and pyrano-flavonoids of the genus Artocarpus J. R. Forster & G. Forster are well known for their acetylcholinesterase (AChE) inhibitory, anti-cholinergic, anti-inflammatory, anti-microbial, anti-oxidant, anti-proliferative and tyrosinase inhibitory activities. Some of these compounds have also been shown to be effective against Alzheimer's disease. OBJECTIVE: The aim of the in silico study was to establish protocols to predict the most effective flavonoid from prenylated and pyrano-flavonoid classes for AChE inhibition linking to the potential treatment of Alzheimer's disease...
February 7, 2017: Phytochemical Analysis: PCA
https://www.readbyqxmd.com/read/28168673/case-study-iii-the-construction-of-a-nanotoxicity-database-the-mod-enp-tox-experience
#3
Hanne Vriens, Dominik Mertens, Renaud Regret, Pinpin Lin, Jean-Pierre Locquet, Peter Hoet
The amount of experimental studies on the toxicity of nanomaterials is growing fast. Interpretation and comparison of these studies is a complex issue due to the high amount of variables possibly determining the toxicity of nanomaterials.Qualitative databases providing a structured combination, integration and quality evaluation of the existing data could reveal insights that cannot be seen from different studies alone. A few database initiatives are under development but in practice very little data is publicly available and collaboration between physicists, toxicologists, computer scientists and modellers is needed to further develop databases, standards and analysis tools...
2017: Advances in Experimental Medicine and Biology
https://www.readbyqxmd.com/read/28126528/chromophores-in-operative-surgery-current-practice-and-rationalized-development
#4
REVIEW
Ernest A Azzopardi, Siân-Eleri Owens, Maxwell Murison, Daniel Rees, M Anne Sawhney, Lewis W Francis, R Sofia Rodrigues Teixeira, Marc Clement, R Steven Conlan, Iain S Whitaker
BACKGROUND: Chromophore-containing molecules feature extensively in surgical practice, with synthetic dyes gaining popularity over endogenous optical adjuncts. New applications for chromophores in diagnostics and operative treatment exploit unique chemical structures suited for illuminating target tissues beyond the visual spectrum, ranging from ultraviolet (UV) to near-infrared (NIR). This review outlines the rationale for surgical chromophore application, the weaknesses and risks in each class of these compounds, and areas of foreseeable potential for employment of specialized contrast agents...
January 23, 2017: Journal of Controlled Release: Official Journal of the Controlled Release Society
https://www.readbyqxmd.com/read/28106743/design-synthesis-and-antifungal-activity-evaluation-of-new-thiazolin-4-ones-as-potential-lanosterol-14%C3%AE-demethylase-inhibitors
#5
Anca Stana, Dan C Vodnar, Radu Tamaian, Adrian Pîrnău, Laurian Vlase, Ioana Ionuț, Ovidiu Oniga, Brînduşa Tiperciuc
Twenty-three thiazolin-4-ones were synthesized starting from phenylthioamide or thiourea derivatives by condensation with α-monochloroacetic acid or ethyl α-bromoacetate, followed by substitution in position 5 with various arylidene moieties. All the synthesized compounds were physico-chemically characterized and the IR (infrared spectra), ¹H NMR (proton nuclear magnetic resonance), (13)C NMR (carbon nuclear magnetic resonance) and MS (mass spectrometry) data were consistent with the assigned structures...
January 17, 2017: International Journal of Molecular Sciences
https://www.readbyqxmd.com/read/28064141/methoxylated-2-hydroxychalcones-as-antiparasitic-hit-compounds
#6
Chiara Borsari, Nuno Santarem, Juan Torrado, Ana Isabel Olías, María Jesús Corral, Catarina Baptista, Sheraz Gul, Markus Wolf, Maria Kuzikov, Bernhard Ellinger, Gesa Witt, Philip Gribbon, Jeanette Reinshagen, Pasquale Linciano, Annalisa Tait, Luca Costantino, Lucio H Freitas-Junior, Carolina B Moraes, Pascoalino Bruno Dos Santos, Laura Maria Alcântara, Caio Haddad Franco, Claudia Danielli Bertolacini, Vanessa Fontana, Paloma Tejera Nevado, Joachim Clos, José María Alunda, Anabela Cordeiro-da-Silva, Stefania Ferrari, Maria Paola Costi
Chalcones display a broad spectrum of pharmacological activities. Herein, a series of 2'-hydroxy methoxylated chalcones was synthesized and evaluated towards Trypanosoma brucei, Trypanosoma cruzi and Leishmania infantum. Among the synthesized library, compounds 1, 3, 4, 7 and 8 were the most potent and selective anti-T. brucei compounds (EC50 = 1.3-4.2 μM, selectivity index >10-fold). Compound 4 showed the best early-tox and antiparasitic profile. The pharmacokinetic studies of compound 4 in BALB/c mice using hydroxypropil-β-cyclodextrins formulation showed a 7...
January 27, 2017: European Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/27936591/impact-of-scaffold-exploration-on-novel-dual-acting-histone-deacetylases-and-phosphodiesterase-5-inhibitors-for-the-treatment-of-alzheimer-s-disease
#7
Juan A Sánchez-Arias, Obdulia Rabal, Mar Cuadrado-Tejedor, Irene de Miguel, Marta Pérez-González, Ana Ugarte, Elena Sáez, Maria Espelosin, Susana Ursua, Tan Haizhong, Wu Wei, Xu Musheng, Ana Garcia-Osta, Julen Oyarzabal
A novel systems therapeutics approach, involving simultaneous inhibition of phosphodiesterase 5 (PDE5) and histone deacetylase (HDAC), has been validated as a potentially novel therapeutic strategy for the treatment of Alzheimer's disease (AD). First-in-class dual inhibitors bearing a sildenafil core have been very recently reported, and the lead molecule 7 has proven this strategy in AD animal models. Because scaffolds may play a critical role in primary activities and ADME-Tox profiling as well as on intellectual property, we have explored alternative scaffolds (vardenafil- and tadalafil-based cores) and evaluated their impact on critical parameters such as primary activities, permeability, toxicity, and in vivo (pharmacokinetics and functional response in hippocampus) to identify a potential alternative lead molecule bearing a different chemotype for in vivo testing...
December 27, 2016: ACS Chemical Neuroscience
https://www.readbyqxmd.com/read/27933808/accurate-modeling-of-scaffold-hopping-transformations-in-drug-discovery
#8
Lingle Wang, Yuqing Deng, Yujie Wu, Byungchan Kim, David N LeBard, Dan Wandschneider, Mike Beachy, Richard A Friesner, Robert Abel
The accurate prediction of protein-ligand binding free energies remains a significant challenge of central importance in computational biophysics and structure-based drug design. Multiple recent advances including the development of greatly improved protein and ligand molecular mechanics force fields, more efficient enhanced sampling methods, and low-cost powerful GPU computing clusters have enabled accurate and reliable predictions of relative protein-ligand binding free energies through the free energy perturbation (FEP) methods...
December 9, 2016: Journal of Chemical Theory and Computation
https://www.readbyqxmd.com/read/27902437/development-validation-and-implementation-of-a-quadruplex-real-time-pcr-assay-for-identification-of-potentially-toxigenic-corynebacteria
#9
Aruni De Zoysa, Androulla Efstratiou, Ginder Mann, Timothy G Harrison, Norman K Fry
Toxigenic corynebacteria are uncommon in the UK; however, laboratory confirmation by the national reference laboratory can inform public health action according to national guidelines. Standard phenotypic tests for identification and toxin expression of isolates can take from ≥24 to ≥48 h from receipt. To decrease the time to result, a real-time PCR (qPCR) assay was developed for confirmation of both identification of Corynebacterium diphtheriae and Corynebacterium ulcerans/Corynebacterium pseudotuberculosis and detection of the diphtheria toxin gene...
December 2016: Journal of Medical Microbiology
https://www.readbyqxmd.com/read/27896920/fusion-of-ssm6a-with-a-protein-scaffold-retains-selectivity-on-nav-1-7-and-improves-its-therapeutic-potential-against-chronic-pain
#10
Chuan Wang, Bin Shan, Qiong Wang, Qunyuan Xu, Hailin Zhang, Huimeng Lei
Voltage gated sodium channel NaV 1.7 serves an attractive target for chronic pain treatment. Several venom peptides were found to selectively inhibit NaV 1.7 but with intrinsic problems. Among them, Ssm6a, a recently discovered centipede venom peptide, shows the greatest selectivity against NaV 1.7, but dissociates from the target too fast and loses bioactivity in synthetic forms. As a disulfide-rich venom peptide, it is difficult to optimize Ssm6a by artificial mutagenesis and produce the peptide with common industrial manufacturing methods...
November 29, 2016: Chemical Biology & Drug Design
https://www.readbyqxmd.com/read/27888230/toxreporter-viewing-the-genome-through-the-eyes-of-a-toxicologist
#11
Mark Gosink
One of the many roles of a toxicologist is to determine if an observed adverse event (AE) is related to a previously unrecognized function of a given gene/protein. Towards that end, he or she will search a variety of public and propriety databases for information linking that protein to the observed AE. However, these databases tend to present all available information about a protein, which can be overwhelming, limiting the ability to find information about the specific toxicity being investigated. ToxReporter compiles information from a broad selection of resources and limits display of the information to user-selected areas of interest...
2016: Database: the Journal of Biological Databases and Curation
https://www.readbyqxmd.com/read/27878482/an-in-vitro-approach-for-water-quality-determination-activation-of-nf-%C3%AE%C2%BAb-as-marker-for-cancer-related-stress-responses-induced-by-anthropogenic-pollutants-of-drinking-water
#12
Luis F Spitta, Sebastian Diegeler, Christa Baumstark-Khan, Christine E Hellweg
Epidemiological studies show that there is a link between urban water pollution and increase in human morbidity and mortality. With the increase in number of new substances arising from the chemical, pharmaceutical, and agricultural industries, there is an urgent need to develop biological test systems for fast evaluation of potential risks to humans and the environmental ecosystems. Here, a combined cellular reporter assay based on the cellular survival and the stress-induced activation of the survival-promoting factor nuclear factor κB (NF-κB) and its use for the detection of cytotoxicity and cancer-related stress responses is presented...
November 22, 2016: Environmental Science and Pollution Research International
https://www.readbyqxmd.com/read/27862604/whole-genome-sequencing-of-cytogenetically-balanced-chromosome-translocations-identifies-potentially-pathological-gene-disruptions-and-highlights-the-importance-of-microhomology-in-the-mechanism-of-formation
#13
Daniel Nilsson, Maria Pettersson, Peter Gustavsson, Alisa Förster, Wolfgang Hofmeister, Josephine Wincent, Vasilios Zachariadis, Britt-Marie Anderlid, Ann Nordgren, Outi Mäkitie, Valtteri Wirta, Max Käller, Francesco Vezzi, James R Lupski, Magnus Nordenskjöld, Elisabeth Syk Lundberg, Claudia M B Carvalho, Anna Lindstrand
Most balanced translocations are thought to result mechanistically from nonhomologous end joining or, in rare cases of recurrent events, by nonallelic homologous recombination. Here, we use low-coverage mate pair whole-genome sequencing to fine map rearrangement breakpoint junctions in both phenotypically normal and affected translocation carriers. In total, 46 junctions from 22 carriers of balanced translocations were characterized. Genes were disrupted in 48% of the breakpoints; recessive genes in four normal carriers and known dominant intellectual disability genes in three affected carriers...
February 2017: Human Mutation
https://www.readbyqxmd.com/read/27860549/new-potential-inhibitors-of-mtor-a-computational-investigation-integrating-molecular-docking-virtual-screening-and-molecular-dynamics-simulation
#14
Roger Kist, Rafael Andrade Caceres
The mTOR (mammalian or mechanistic Target Of Rapamycin), a complex metabolic pathway that involves multiple steps and regulators, is a major human metabolic pathway responsible for cell growth control in response to multiple factors and that is dysregulated in various types of cancer. The classical inhibition of the mTOR pathway is performed by rapamycin and its analogs (rapalogs). Considering that rapamycin binds to an allosteric site and performs a crucial role in the inhibition of the mTOR complex without causing the deleterious side effects common to ATP-competitive inhibitors, we employ ligand-based drug design strategies, such as virtual screening methodology, computational determination of ADME/Tox properties of selected molecules, and molecular dynamics in order to select molecules with the potential to become non-ATP-competitive inhibitors of the mTOR enzymatic complex...
December 9, 2016: Journal of Biomolecular Structure & Dynamics
https://www.readbyqxmd.com/read/27837427/microwave-assisted-zrsio2-catalysed-synthesis-characterization-and-computational-study-of-novel-spiro-indole-thiazolidines-derivatives-as-anti-tubercular-agents
#15
Mayuri A Borad, Manoj N Bhoi, Sanjay K Rathwa, Mahesh S Vasava, Hitesh D Patel, Chirag N Patel, Himanshu A Pandya, Edwin A Pithawala, John J Georrge
In the current investigation, we prepared a series of novel spiro[indole-thiazolidines] derivatives (5a-5h) from 5-substituted isatin derivatives and thioglycolic acid (TGA) with ZrSiO2 as an efficient catalyst under microwave irradiation. The significant merits of this protocol have some significant merits such as simplicity in operation, simple, efficient workup, good practical yields of product and the employment of recyclable catalyst. All the new synthesized scaffold has been well characterized by various spectroscopic methods and elemental analysis...
November 11, 2016: Interdisciplinary Sciences, Computational Life Sciences
https://www.readbyqxmd.com/read/27830510/haematological-clinical-chemical-and-immunological-consequences-of-feeding-fusarium-toxin-contaminated-diets-to-early-lactating-dairy-cows
#16
Sven Dänicke, Janine Winkler, Ulrich Meyer, Jana Frahm, Susanne Kersten
Dairy cows experience a negative energy balance at the onset of lactation which results in an enhanced vulnerability for infectious diseases. Any dietary imbalances, including Fusarium toxin contamination, might therefore exacerbate this situation. The aim of the present investigations was to study the effects of increasing dietary concentrations of deoxynivalenol (DON) and zearalenone (ZEN) on clinical-chemical, haematological and immunological traits up to week 14 of lactation. For this purpose, ten cows each were assigned to a control group (CON; 0...
February 2017: Mycotoxin Research
https://www.readbyqxmd.com/read/27825317/epidemiology-and-outcome-of%C3%A2-clostridium-difficile%C3%A2-infections-in-patients-hospitalized-in-internal-medicine-%C3%A2-findings-from-the-nationwide-fadoi-practice-study
#17
Giorgio Cioni, Pierluigi Viale, Stefania Frasson, Francesco Cipollini, Francesco Menichetti, Nicola Petrosillo, Sergio Brunati, Patrizia Spigaglia, Chiara Vismara, Alessandra Bielli, Fabrizio Barbanti, Giancarlo Landini, Grazia Panigada, Gualberto Gussoni, Erminio Bonizzoni, Giovanni Pietro Gesu
BACKGROUND: Clostridium difficile (CD) is a leading cause of diarrhoea among hospitalized patients. The objective of this study was to evaluate the rate, the optimal diagnostic work-up, and outcome of CD infections (CDI) in Internal Medicine (IM) wards in Italy. METHODS: PRACTICE is an observational prospective study, involving 40 IM Units and evaluating all consecutive patients hospitalized during a 4-month period. CDI were defined in case of diarrhoea when both enzyme immunoassay for GDH, and test for A/B toxin were positive...
November 8, 2016: BMC Infectious Diseases
https://www.readbyqxmd.com/read/27821377/-vigilance-for-veterinary-medicinal-products-reports-of-adverse-reactions-in-the-year-2015
#18
C Müntener, J Kupper, H Naegeli, B Gassner
A total of 292 adverse reactions to veterinary medicinal products were reported during the year 2015. This represents an increase of 9% compared to the previous year (268 reports). Similar to previous years, most of the reactions reported were linked to the use of antiparasitics (55.1%), non-steroidal anti-inflammatory products (8.9%) or antiinfectives (9.3%). The affected animal species were primarily dogs (198 reports) and cats (42 reports), followed by cattle (31 reports) and horses (8 reports). Additional 42 reports were provided within the frame of consultations with Tox Info Suisse in Zürich and involved mainly the excessive intake of flavored tablets...
November 2016: Schweizer Archiv Für Tierheilkunde
https://www.readbyqxmd.com/read/27809361/development-of-pyridazinone-chemotypes-targeting-the-pde%C3%AE-prenyl-binding-site
#19
Sandip Murarka, Pablo Martín-Gago, Carsten Schultz-Fademrecht, Alaa Al Saabi, Matthias Baumann, Eyad K Fansa, Shehab Ismail, Peter Nussbaumer, Alfred Wittinghofer, Herbert Waldmann
The K-Ras GTPase is a major target in anticancer drug discovery. However, direct interference with signaling by K-Ras has not led to clinically useful drugs yet. Correct localization and signaling by farnesylated K-Ras is regulated by the prenyl binding protein PDEδ. Interfering with binding of PDEδ to K-Ras by means of small molecules provides a novel opportunity to suppress oncogenic signaling. Here we describe the identification and structure-guided development of novel K-Ras-PDEδ inhibitor chemotypes based on pyrrolopyridazinones and pyrazolopyridazinones that bind to the farnesyl binding pocket of PDEδ with low nanomolar affinity...
November 3, 2016: Chemistry: a European Journal
https://www.readbyqxmd.com/read/27783531/the-role-of-organic-anion-transporting-polypeptides-in-drug-absorption-distribution-excretion-and-drug-drug-interactions
#20
Daniella Kovacsics, Izabel Patik, Csilla Özvegy-Laczka
The in vivo fate and effectiveness of a drug depends highly on its absorption, distribution, metabolism, excretion and toxicity (ADME-Tox). Organic anion transporting polypeptides (OATPs) are membrane proteins involved in the cellular uptake of various organic compounds, including clinically used drugs. Since OATPs are significant players in drug absorption and distribution, modulation of OATP function via pharmacotherapy with OATP substrates/inhibitors, or modulation of their expression, affects drug pharmacokinetics...
October 26, 2016: Expert Opinion on Drug Metabolism & Toxicology
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