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Benedikt Hacker, Christoph Schultheiß, Michael Döring, Ursula Kurzik-Dumke
This study provides first insights into the involvement of hNOT/ALG3, the human counterpart of the Drosophila NOT and yeast ALG3 gene, in various putative molecular networks. HNOT/ALG3 encodes two translated transcripts encoding precursor proteins differing in their N-terminus and showing 33% identity with the yeast asparagine-linked glycosylation 3 (ALG3) protein. Experimental evidence for the functional homology of the proteins of fly and man in the N-glycosylation has still to be provided. In this study, using the yeast two-hybrid technique we identify 17 molecular partners of hNOT-1/ALG3-1...
March 14, 2018: Human Molecular Genetics
Pei-Hui Wang, Sin-Yee Fung, Wei-Wei Gao, Jian-Jun Deng, Yun Cheng, Vidyanath Chaudhary, Kit-San Yuen, Ting-Hin Ho, Ching-Ping Chan, Yan Zhang, Kin-Hang Kok, Wanling Yang, Chi-Ping Chan, Dong-Yan Jin
STING is a core adaptor in innate nucleic acid sensing in mammalian cells, on which different sensing pathways converge to induce type I interferon (IFN) production. Particularly, STING is activated by 2'3'-cGAMP, a cyclic dinucleotide containing mixed phosphodiester linkages and produced by cytoplasmic DNA sensor cGAS. Here, we reported on a novel transcript isoform of STING designated STING-β that dominantly inhibits innate nucleic acid sensing. STING-β without transmembrane domains was widely expressed at low levels in various human tissues and viral induction of STING-β correlated inversely with IFN-β production...
March 14, 2018: Nucleic Acids Research
Ivan Yu Chernyshov, Philip V Toukach
Motivation: Glycans and glycoconjugates are usually recorded in dedicated databases in residue-based notations. Only a few of them can be converted into chemical (atom-based) formats highly demanded in conformational and biochemical studies. In this work, we present a tool for translation from a residue-based glycan notation to SMILES. Results: The REStLESS algorithm for translation from the CSDB Linear notation to SMILES was developed. REStLESS stands for ResiduEs as Smiles and LinkagEs as SmartS, where SMARTS reaction expressions are used to merge pre-encoded residues into a molecule...
March 14, 2018: Bioinformatics
Saeideh Tasharrofi, Hossein Taghdisian, Abdollah Golchoobi
In this study, pure and ternary adsorption of hydrogen sulfide (H2 S), ethylbenzene (EB), and carbon monoxide (CO) on different arrays of zigzag double wall carbon nanotube was investigated using grand canonical Monte Carlo simulations. The internal diameters of nanotube were fixed at 2r = 50.17 Å while nanotube wall distances were different values from d = 0 Å to d = 150 Å. Pure simulation results indicated that adsorption quantity of H2 S and EB in low pressure ranges of P = 1.9 bar to P = 3...
March 2, 2018: Journal of Molecular Graphics & Modelling
Deepak Reddy Gade, Amareswararao Makkapati, Rajesh Babu Yarlagadda, Godefridus J Peters, B S Sastry, V V S Rajendra Prasad
Overexpression of P-glycoprotein (P-gp) leads to the emergence of multidrug resistance (MDR) in cancer treatment. Acridones have the potential to reverse MDR and sensitize cells. In the present study, we aimed to elucidate the chemosensitization potential of acridones by employing various molecular modelling techniques. Pharmacophore modeling was performed for the dataset of chemosensitizing acridones earlier proved for cytotoxic activity against MCF7 breast cancer cell line. Gaussian-based QSAR studies also performed to predict the favored and disfavored region of the acridone molecules...
February 24, 2018: Computational Biology and Chemistry
Jiade Wang, Tian Zhang, Yu Mei, Bingjun Pan
Reverse osmosis concentrate (ROC) of printing and dyeing wastewater remains as a daunting environmental issue, which is characterized by high salinity, chemical oxygen demand (COD), chroma and low biodegradability. In this study electro-oxidation process (PbO2 /Ti electrode) coupled with oxidation-reduction potential (ORP) online monitor was applied to treat such a ROC effluent. The results show that with the increase of specific electrical charge (Qsp ), the removal efficiencies of COD, TN and chroma increased significantly at the incipience and then reached a gentle stage; the optimal total current efficiency (12...
March 8, 2018: Chemosphere
Silvia Salerno, Aída Nelly García-Argáez, Elisabetta Barresi, Sabrina Taliani, Francesca Simorini, Concettina La Motta, Giorgio Amendola, Stefano Tomassi, Sandro Cosconati, Ettore Novellino, Federico Da Settimo, Anna Maria Marini, Lisa Dalla Via
Inhibition of angiogenesis via blocking vascular endothelial growth factor receptor (VEGFR) signaling pathway emerged as an established approach in anticancer therapy. So far, many monoclonal antibodies and ATP-competitive small molecule inhibitors have been clinically validated and approved. In this study, structure-activity relationships (SAR) within the 2-phenylamino-substituted benzothiopyrano[4,3-d]pyrimidine class of kinase inhibitors were further refined by the synthesis and biological evaluation of new compounds 1-21 featuring different substitution patterns on the pendant phenyl moiety, combined with H, OCH3 , or Cl at 8-position...
March 7, 2018: European Journal of Medicinal Chemistry
Asmaa E Kassab, Ehab M Gedawy
As we are interested in synthetizing biologically active leads with dual anticancer and antibacterial activity, we adopted biology oriented drug synthesis (BIODS) strategy to synthesize a series of novel ciprofloxacin (CP) hybrids. The National Cancer Institute (USA) selected seventeen newly synthesized compounds for anticancer evaluation against 59 different human tumor cell lines. Five compounds 3e, 3f, 3h, 3o and 3p were further studied through determination of IC50 values against the most sensitive cancer cell lines...
March 9, 2018: European Journal of Medicinal Chemistry
Priti Sengupta, Aniruddha Ganguly, Adity Bose
The crucial role of chemosensor for the immediate recognition of environment pollutant motivates the researchers to develop variety of sensing protocols. Of various chemosensory protocols, the colour change observed by the naked eye is considered to be a conceivable and on-site way to indicate the presence of an analyte. We herein report a colourimetric and commercially available absorption probe, sinapic acid (SA) that is completely ready to use for "on-site" visual determination of copper ions. The molecule, SA is well-known phenolic acid, often utilized for its antibacterial activity...
March 3, 2018: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
Jianglou Huang, Jinsong Liu, Kejia Wang, Zhengang Yang, Xiaming Liu
By means of factor analysis approach, a method of molecule classification is built based on the measured terahertz absorption spectra of the molecules. A data matrix can be obtained by sampling the absorption spectra at different frequency points. The data matrix is then decomposed into the product of two matrices: a weight matrix and a characteristic matrix. By using the K-means clustering to deal with the weight matrix, these molecules can be classified. A group of samples (spirobenzopyran, indole, styrene derivatives and inorganic salts) has been prepared, and measured via a terahertz time-domain spectrometer...
March 9, 2018: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
Samuel Mesihää, Ilpo Rasanen, Ilkka Ojanperä
Gas chromatography (GC) hyphenated with nitrogen chemiluminescence detection (NCD) and quadrupole time-of-flight mass spectrometry (QTOFMS) was applied for the first time to the quantitative analysis of new psychoactive substances (NPS) in urine, based on the N-equimolar response of NCD. A method was developed and validated to estimate the concentrations of three metabolites of the common stimulant NPS α-pyrrolidinovalerophenone (α-PVP) in spiked urine samples, simulating an analysis having no authentic reference standards for the metabolites and using the parent drug instead for quantitative calibration...
February 27, 2018: Forensic Science International
Julianne Teresa Djordjevic, Sophie Lev
Invasive fungal diseases pose a serious threat, and new drugs are urgently needed. In this issue of Cell Chemical Biology, Pries et al. (2018) identified benzamide- and picolinamide-based small-molecule inhibitors with antifungal properties, including some active against pathogenic Candida species. These compounds target an essential component of the fungal secretion machinery, suggesting a new approach to antifungal development.
March 15, 2018: Cell Chemical Biology
Meng Liu, Shiyang Shen, Di Wen, Mengru Li, Teng Li, Xiaojie Chen, Zhen Gu, Ran Mo
Protein therapeutics hold increasing interest with promise of revolutionizing the cancer treatment by virtue of potent specific activity and reduced adverse effect. Nonetheless, the therapeutic efficacy of anticancer proteins is highly compromised by multiple successive physiological barriers to protein delivery. Concurrent elimination of bulk tumor cells and highly-tumorigenic cancer stem-like cells (CSCs) has been evidenced as a promising strategy to improve cancer therapy. Here we show that a hierarchically-assembled nanocomposite can self-adaptively transform its particulate property in response to endogenous tumor-associated signals to overcome the sequential barriers and achieve enhanced antitumor efficacy by killing CSCs and bulk tumor cells synchronously...
March 16, 2018: Nano Letters
Manoj Kumar-Sarangi, Bhuwan Chandra-Joshi, Bob Ritchie
When the bioavailability of a drug increases, a corresponding increase in the levels of that drug in the bloodstream occurs. With this, drug efficacy is augmented and the dosage required to yield a specific therapeutic effect diminishes comparably. Until recently, only a few methods have proven effective in enhancing drug bioavailability, among which are the disaggregation of micronized molecules, the use of timedrelease and topical preparations, mechanization, polymorph and crystal form selection, drug solubilisation, and the use of nanotechnology...
March 2018: Puerto Rico Health Sciences Journal
Xiangying Guan, Alok Upadhyay, Sudipto Munshi, Raj Chakrabarti
Across all families of enzymes, only a dozen or so distinct classes of non-natural small molecule activators have been characterized, with only four known modes of activation among them. All of these modes of activation rely on naturally evolved binding sites that trigger global conformational changes. Among the enzymes that are of greatest interest for small molecule activation are the seven sirtuin enzymes, nicotinamide adenine dinucleotide (NAD+)-dependent protein deacylases that play a central role in the regulation of healthspan and lifespan in organisms ranging from yeast to mammals...
2018: PloS One
Carolina de la Guardia, David E Stephens, Hang T Dang, Mario Quijada, Oleg V Larionov, Ricardo Lleonart
Dengue virus causes dengue fever, a debilitating disease with an increasing incidence in many tropical and subtropical territories. So far, there are no effective antivirals licensed to treat this virus. Here we describe the synthesis and antiviral activity evaluation of two compounds based on the quinoline scaffold, which has shown potential for the development of molecules with various biological activities. Two of the tested compounds showed dose-dependent inhibition of dengue virus serotype 2 in the low and sub micromolar range...
March 16, 2018: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry
Saikat Chowdhury, Noopur Sinha, Piyali Ganguli, Rupa Bhowmick, Vidhi Singh, Sutanu Nandi, Ram Rup Sarkar
BIOchemical PathwaY DataBase is developed as a manually curated, readily updatable, dynamic resource of human cell specific pathway information along with integrated computational platform to perform various pathway analyses. Presently, it comprises of 46 pathways, 3189 molecules, 5742 reactions and 6897 different types of diseases linked with pathway proteins, which are referred by 520 literatures and 17 other pathway databases. With its repertoire of biochemical pathway data, and computational tools for performing Topological, Logical and Dynamic analyses, BIOPYDB offers both the experimental and computational biologists to acquire a comprehensive understanding of signaling cascades in the cells...
March 16, 2018: Journal of Integrative Bioinformatics
Jessica H Hill, Claudia Solt, Michelle T Foster
Obesity and associated metabolic co-morbidities are a worldwide public health problem. Negative health outcomes associated with obesity, however, do not arise from excessive adiposity alone. Rather, deleterious outcomes of adipose tissue accumulation are a result of how adipocytes are distributed to individual regions in the body. Due to our increased understanding of the dynamic relationship that exists between specific adipose depots and disease risk, an accurate characterization of total body adiposity as well as location is required to properly evaluate a population's disease risk...
March 16, 2018: Hormone Molecular Biology and Clinical Investigation
Nadia Lombardi, Stefania Vitale, David Turrà, Massimo Reverberi, Corrado Fanelli, Francesco Vinale, Roberta Marra, Michelina Ruocco, Alberto Pascale, Giada d'Errico, Sheridan Lois Woo, Matteo Lorito
Plant roots release complex mixtures of bioactive molecules including compounds that affect the activity and modify the composition of the rhizosphere microbiome. In this work, we investigated the initial phase of the interaction between tomato and an effective biocontrol strain of Trichoderma harzianum (T22). We found that root exudates (RE), obtained from plants grown in a split root system and exposed to a choice of biotic and abiotic stress factors (wounding, salt, pathogen attack), stimulate the growth and act as chemoattractants of the biocontrol fungus...
March 16, 2018: Molecular Plant-microbe Interactions: MPMI
Chun-Yu Wang, Shuai Jiang, Yi-Rong Liu, Hui Wen, Zhongquan Wang, Ya-Juan Han, Teng Huang, Wei Huang
Ammonia and amines are important common trace atmospheric species that can enhance new particle formation (NPF) in the Earth's atmosphere. However, the synergistic effect of these two bases involving nucleation is still lacking. We studied the most stable geometric structures and thermodynamics of quaternary (NH3)(CH3NH2)(H2SO4)m(H2O)n (m = 1-3, n = 0-4) clusters at the PW91PW91/6-311++G(3df,3pd) level of theory for the first time. We find that the proton transfer from H2SO4 molecule to CH3NH2 molecule is easier than to NH3 molecule in the free or hydrated H2SO4-base clusters, and thus leads to the stability...
March 16, 2018: Journal of Physical Chemistry. A
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