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https://www.readbyqxmd.com/read/29668116/a-bis-triazacyclononane-tris-pyridyl-n9-azacryptand-beer-can-receptor-for-complexation-of-alkali-metal-and-lead-ii-cations
#1
Asha Brown, Thanthapatra Bunchuay, Christopher Crane, Nicholas White, Amber Thompson, Paul D Beer
A new bis-triazacyclononane tris-pyridyl N9-azacryptand ligand is synthesised via a convenient one-pot [2 + 3] condensation reaction between triazacyclononane and 2,6-bis(bromomethyl) pyridine in the presence of M2CO3 (M = Na, K). The proton, lithium, sodium, potassium and lead(II) complexes of the ligand are characterised in the solid state. A preliminary solution-phase competition experiment indicates that the cryptand ligand preferentially binds lead(II) in the presence of sodium, calcium, potassium and zinc cations in methanol solution...
April 18, 2018: Chemistry: a European Journal
https://www.readbyqxmd.com/read/29668081/lipocalin-type-prostaglandin-d-synthase-is-a-novel-phytocannabinoid-binding-protein
#2
Matthew W Elmes, Anthony D Volpe, Simon d'Oelsnitz, Joseph M Sweeney, Martin Kaczocha
Lipocalin-type prostaglandin D synthase (L-PGDS; EC:5.3.99.2) is an enzyme with dual functional roles as a prostaglandin D2 -synthesizing enzyme and as an extracellular transporter for diverse lipophilic compounds in the cerebrospinal fluid (CSF). Transport of hydrophobic endocannabinoids is mediated by serum albumin in the blood and intracellularly by the fatty acid binding proteins, but no analogous transport mechanism has yet been described in CSF. L-PGDS has been reported to promiscuously bind a wide variety of lipophilic ligands and is among the most abundant proteins found in the CSF...
April 18, 2018: Lipids
https://www.readbyqxmd.com/read/29668013/drosophila-relics-hobo-and-hobo-mites-transposons-as-raw-material-for-new-regulatory-networks
#3
Elgion L S Loreto, Maríndia Deprá, José F Diesel, Yanina Panzera, Vera Lucia S Valente-Gaiesky
Hypermutable strains of Drosophila simulans have been studied for 20 years. Several mutants were isolated and characterized, some of which had phenotypes associated with alteration in development; for example, showing ectopic legs with eyes being expressed in place of antennae. The causal agent of this hypermutability is a non-autonomous hobo-related sequence (hoboVA). Around 100 mobilizable copies of this element are present in the D. simulans genome, and these are likely mobilized by the autonomous and canonical hobo element...
2018: Genetics and Molecular Biology
https://www.readbyqxmd.com/read/29667997/inductive-modulation-of-tris-phosphinomethyl-phenylborate-donation-at-group-vi-metals-via-borate-phenyl-substituent-modification
#4
Paul J Fischer, Shuruthi Senthil, Jeremy T Stephan, McKinley L Swift, Meghan D Storlie, Emily T Chan, Matthew V Vollmer, Victor G Young
A series of zerovalent group VI metal complexes of tris(diisopropylphosphinomethyl)phenylborate ([PhB(CH2PiPr2)3]-, PhBPiPr3), including [PPN][M(CO)3(PhBPiPr3)] (M = Cr, Mo, W) and the first bimetallics in which PhBPiPr3 serves as a bridging ligand via binding M(CO)3 units at the three phosphorus atoms and the borate phenyl substituent, have been synthesized and fully characterized. Two new tris(phosphinomethyl)borates featuring 3,5-dimethylphenyl and 3,5-bis(trifluoromethyl)phenyl borate substituents were prepared as crystallographically characterized thallium salts, and metallated giving their inaugural transition metal complexes [PPN][M(CO)3(((3,5-Me)C6H3)BPPh3)] and [PPN][M(CO)3(((3,5-CF3)C6H3)BPPh3)]...
April 18, 2018: Dalton Transactions: An International Journal of Inorganic Chemistry
https://www.readbyqxmd.com/read/29667925/massive-over-representation-of-solute-binding-proteins-sbps-from-the-tripartite-tricarboxylate-transporter-ttt-family-in-the-genome-of-the-%C3%AE-proteobacterium-rhodoplanes-sp-z2-yc6860
#5
Leonardo T Rosa, Vicki Springthorpe, Matheus E Bianconi, Gavin H Thomas, David J Kelly
Lineage-specific expansion (LSE) of protein families is a widespread phenomenon in many eukaryotic genomes, but is generally more limited in bacterial genomes. Here, we report the presence of 434 genes encoding solute-binding proteins (SBPs) from the tripartite tricarboxylate transporter (TTT) family, within the 8.2 Mb genome of the α-proteobacterium Rhodoplanes sp. Z2-YC6860, a gene family over-representation of unprecedented abundance in prokaryotes. Representing over 6 % of the total number of coding sequences, the SBP genes are distributed across the whole genome but are found rarely in low-GC islands, where the gene density for this family is much lower...
April 18, 2018: Microbial Genomics
https://www.readbyqxmd.com/read/29667836/molecular-dynamics-simulations-are-redefining-our-view-of-peptides-interacting-with-biological-membranes
#6
Jakob P Ulmschneider, Martin B Ulmschneider
Ever since the first molecular mechanics computer simulations of biological molecules became possible, there has been the dream to study all complex biological phenomena in silico, simply bypassing the enormous experimental challenges and their associated costs. For this, two inherent requirements need to be met: First, the time scales achievable in simulations must reach up to the millisecond range and even longer. Second, the computational model must accurately reproduce what is measured experimentally. Despite some recent successes, the general consensus in the field to date has been that neither of these conditions have yet been met and that the dream will be realized, if at all, only in the distant future...
April 18, 2018: Accounts of Chemical Research
https://www.readbyqxmd.com/read/29667825/structure-based-design-of-inhibitors-targeting-prfa-the-master-virulence-regulator-of-listeria-monocytogenes
#7
Martina Kulén, Marie Lindgren, Sabine Hansen, Andrew Gerard Cairns, Christin Grundström, Afshan Begum, Ingeborg van der Lingen, Kristoffer Brännström, Michael Hall, Uwe H Sauer, Jörgen Johansson, A Elisabeth Sauer-Eriksson, Fredrik Almqvist
Listeria monocytogenes is a bacterial pathogen that controls much of its virulence through the transcriptional regulator PrfA. In this study, we describe structure-guided design and synthesis of a set of PrfA inhibitors based on ring-fused 2-pyridone heterocycles. Our most effective compound decreased virulence factor expression, reduced bacterial uptake into eukaryotic cells, and improved survival of chicken embryos infected with L. monocytogenes compared to previously identified compounds. Crystal structures identified an intra-protein "tunnel" as the main inhibitor binding site (AI), where the compounds participate in an extensive hydrophobic network that restricts the protein's ability to form functional DNA-binding helix-turn-helix (HTH) motifs...
April 18, 2018: Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/29667819/synthesis-and-evolution-of-a-tna-aptamer-bearing-7-deaza-7-substituted-guanosine-residues
#8
Hui Mei, Jen-Yu Liao, Randi M Jimenez, Yajun Wang, Saikat Bala, Cailen McCloskey, Christopher Switzer, John C Chaput
In vitro selection experiments carried out on artificial genetic polymers require robust and faithful methods for copying genetic information back and forth between DNA and xeno-nucleic acids (XNA). Previously, we have shown that Kod-RI, an engineered polymerase developed to transcribe DNA templates into threose nucleic acid (TNA), can function with high fidelity in the absence of manganese ions. However, the transcriptional efficiency of this enzyme diminishes greatly when individual templates are replaced with libraries of DNA sequences, indicating that manganese ions are still required for in vitro selection...
April 18, 2018: Journal of the American Chemical Society
https://www.readbyqxmd.com/read/29667815/theranostic-pt-iv-conjugate-with-target-selectivity-for-androgen-receptor
#9
Xiaodong Qin, Lei Fang, Jian Zhao, Shaohua Gou
It is difficult to diagnose and treat castration-resistant prostate cancer (CRPC) which occurs due to the overexpression of androgen receptor (AR). Because there is a high level of AR in CRPC, we designed and prepared three Pt(IV)-based prodrugs targeting AR. Among them, compound 3, a three-in-one hybrid (an AR binding ligand, a cisplatin unit, and a coumarin moiety), was found to display satisfactory AR binding affinity and antagonist activity against androgen receptor, which could also be effectively internalized and visualized in LNCaP (AR+) cells...
April 18, 2018: Inorganic Chemistry
https://www.readbyqxmd.com/read/29667813/a-sensitive-water-soluble-reversible-optical-probe-for-hg-2-detection
#10
Sayani Das, Anindita Sarkar, Ananya Rakshit, Ankona Datta
We report the serendipitous discovery of an optical mercury sensor while trying to develop a water-soluble manganese probe. The sensor is based on a pentaaza macrocycle conjugated to a hemicyanine dye. The pentaaza macrocycle earlier designed in our group was used to develop photoinduced electron transfer (PET)-based "turn-on" fluorescent sensors for manganese. (1) In an attempt to increase the water-solubility of the manganese sensors we changed the dye from BODIPY to hemicyanine. The resultant molecule qHCM afforded a distinct reversible change in the absorption features and a concomitant visible color change upon binding to Hg2+ ions, leading to a highly water-soluble mercury sensor with a 10 ppb detection limit...
April 18, 2018: Inorganic Chemistry
https://www.readbyqxmd.com/read/29667768/quinazoline-based-hydroxamic-acids-design-synthesis-and-evaluation-of-histone-deacetylase-inhibitory-effects-and-cytotoxicity
#11
Doan Thanh Hieu, Duong Tien Anh, Hai Pham-The, Le-Thi-Thu Huong, Eun Jae Park, Jeong Eun Choi, Jong Soon Kang, Sang-Bae Han, Phan Thi Phuong Dung, Nguyen-Hai Nam
In our search for novel histone deacetylases inhibitors, we have designed and synthesized a series of novel hydroxamic acids and N-hydroxybenzamides incorporating quinazoline heterocycles (4a-i, 6a-i). Bioevaluation showed that these quinazoline-based hydroxamic acids and N-hydroxybenzamides were potently cytotoxic against three human cancer cell lines (SW620, colon; PC-3, prostate; NCI-H23, lung). In term of cytotoxicity, several compounds, e.g. 4g, 4c, 4g-i, 6c, and 6h, displayed from 5- up to 10-fold higher potency than SAHA (suberoylanilidehydroxamic acid, vorinostat)...
April 18, 2018: Chemistry & Biodiversity
https://www.readbyqxmd.com/read/29667747/self-assembled-cyclic-structures-from-copper-ii-peptoids
#12
Totan Ghosh, Natalia Fridman, Monica Kosa, Galia Maayan
Metal-ligand coordination is a key interaction in the self-assembly of biopolymers. Although binding of metal ions to synthetic proteins and peptides is known to yield high-order structures, self-assembly of peptidomimetic molecules upon metal binding is still challenging. Herein we explore the self-assembly of three peptoid trimers 3, 3A and 3B, bearing a bipyridine ligand at their C-terminus, a benzyl group at their N-terminus and a polar group (N-ethyl-R) in the middle position (R = OH, OCH3 and NH2, respectively) by Cu2+ coordination...
April 18, 2018: Angewandte Chemie
https://www.readbyqxmd.com/read/29667740/capturing-volatile-organic-compounds-employing-a-superalkali
#13
Heejune Park, Giovanni Meloni
In this study, interactions between the superalkali species Li3F2 and four volatile organic compounds (VOCs), methanol, ethanol, formaldehyde, and acetaldehyde, are assessed using the CBS-QB3 composite model. Adiabatic ionization energy (AIE), adiabatic electron affinity (AEA), binding energy (BE), charge transfer (∆q), and highest occupied molecular orbital and lowest unoccupied molecular orbital (HOMO-LUMO) gaps have been computed. Stronger interactions are observed between Li3F2 and the aldehydes than alcohols...
April 18, 2018: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/29667734/celastrol-reverses-palmitic-acid-pa-caused-tlr4-md2-activation-dependent-insulin-resistance-via-disrupting-md2-related-cellular-binding-to-pa
#14
Xue Zhang, Ying Wang, Hui-Ya Ge, Yi-Jun Gu, Fan-Fan Cao, Chun-Xin Yang, Georges Uzan, Bin Peng, Deng-Hai Zhang
Elevated plasma statured fatty acids (FFAs) cause TLR4/MD2 activation-dependent inflammation and insulin tolerance, which account for the occurrence and development of obesity. It has been confirmed that statured palmitic acid (PA) (the most abundant FFA) could bind MD2 to cause cellular inflammation. The natural compound celastrol could improve obesity, which is suggested via inhibiting inflammation, yet the detailed mechanism for celastrol is still unclear. As celastrol is reported to directly target MD2, we thought disrupting the binding between FFAs and MD2 might be one of the ways for celastrol to inhibit FFAs-caused inflammation and insulin resistance...
April 18, 2018: Journal of Cellular Physiology
https://www.readbyqxmd.com/read/29667684/interaction-of-na-k-mg-2-and-ca-2-counter-cations-with-rna
#15
REVIEW
Stefan K Kolev, Petko St Petkov, Miroslav A Rangelov, Dimitar V Trifonov, Teodor I Milenov, Georgi N Vayssilov
Alkaline and alkaline earth ions, namely Na+, K+, Mg2+ and Ca2+, are critical for the stability, proper folding and functioning of RNA. Moreover, those metal ions help to facilitate macromolecular interactions as well as the formation of supramolecular structures (e.g. the ribosome and the ribozymes). Therefore, identifying the interactions between ions and nucleic acids is a key to the better comprehension of the physical nature and biological functions of those biomolecules. The scope of this review is to highlight the preferential location and binding sites of alkaline and alkaline earth metal ions compensating the negatively charged backbone of nucleic acids and interacting with other electronegative centers, focusing on RNA...
April 18, 2018: Metallomics: Integrated Biometal Science
https://www.readbyqxmd.com/read/29667677/theoretical-determination-of-adsorption-and-ionisation-energies-of-polycyclic-aromatic-hydrocarbons-on-water-ice
#16
Eric Michoulier, Nadia Ben Amor, Mathias Rapacioli, Jennifer A Noble, Joëlle Mascetti, Céline Toubin, Aude Simon
In dense interstellar environments, Polycyclic Aromatic Hydrocarbons (PAHs) are likely to condense onto or integrate into water ice mantles covering dust grains. Understanding the role of ice in the photo-induced processes involving adsorbed PAHs is therefore a key issue in astrochemistry. This requires (i) the knowledge of PAH-ice interactions, i.e. PAH-ice adsorption energies and local structures at the PAH-ice interface, as well as (ii) the understanding of the fate of electrons in the PAH-ice system upon excitation...
April 18, 2018: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/29667660/a-new-functional-membrane-protein-microarray-based-on-tethered-phospholipid-bilayers
#17
Meriem Chadli, Ofelia Maniti, Christophe Marquette, Bruno Tillier, Sandra Cortès, Agnès Girard-Egrot
A new prototype of a membrane protein biochip is presented in this article. This biochip was created by the combination of novel technologies of peptide-tethered bilayer lipid membrane (pep-tBLM) formation and solid support micropatterning. Pep-tBLMs integrating a membrane protein were obtained in the form of microarrays on a gold chip. The formation of the microspots was visualized in real-time by surface plasmon resonance imaging (SPRi) and the functionality of a GPCR (CXCR4), reinserted locally into microwells, was assessed by ligand binding studies...
April 18, 2018: Analyst
https://www.readbyqxmd.com/read/29667601/probing-ionization-potential-electron-affinity-and-self-energy-effect-on-the-spectral-shape-and-exciton-binding-energy-of-quantum-liquid-water-with-self-consistent-many-body-perturbation-theory-and-bethe-salpeter-equation
#18
Vafa Ziaei, Thomas Bredow
An accurate theoretical prediction of ionization potential (IP) and electron
 affinity (EA) is key for understanding of complex photochemical processes in
 aqueous environments. There have been numerous efforts in literature to
 accurately predict IP and EA of liquid water, however with often
 conflicting results depending on the level of theory and the underlying water
 structures. In a recent study based on hybrid-non-self-consistent many-body
 perturbation theory (MBPT)
 Gaiduk et al...
April 18, 2018: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/29667579/intracellular-antibody-signalling-is-regulated-by-phosphorylation-of-the-fc-receptor-trim21
#19
Claire Dickson, Adam J Fletcher, Marina Vaysburd, Ji-Chun Yang, Donna L Mallery, Jingwei Zeng, Christopher M Johnson, Stephen H McLaughlin, Mark Skehel, Sarah Maslen, James Cruickshank, Nicolas Huguenin-Dezot, Jason W Chin, David Neuhaus, Leo C James
Cell surface Fc receptors activate inflammation and are tightly controlled to prevent autoimmunity. Antibodies also simulate potent immune signalling from inside the cell via the cytosolic antibody receptor TRIM21, but how this is regulated is unknown. Here we show that TRIM21 signalling is constitutively repressed by its B-Box domain and activated by phosphorylation. The B-Box occupies an E2 binding site on the catalytic RING domain by mimicking E2-E3 interactions, inhibiting TRIM21 ubiquitination and preventing immune activation...
April 18, 2018: ELife
https://www.readbyqxmd.com/read/29667558/ga-68-nanoparticles-and-ultra-small-nanoparticle-next-generation-of-pet-radiopharmaceuticals
#20
Mohammed Al-Qahtani, Yousif Al Malki, Hadeel Mutwali, Edward Helal-Neto, Ralph Santos-Oliveira
BACKGROUND AND OBJECTIVE: The future of medicine relies on the capability to forecast the future and in the development of new drugs. The same rationale is applied to radiopharmacy. In this direction the development of nano-radiopharmaceuticals represents the most effective glance of the future. METHODS: In this manuscript we developed an efficient, rapid and direct methodology to label ultra-small polymeric nanoparticle (10 to 12 nm) and regular polymeric nanoparticles (200 to 210 nm), both obtained by double emulsion technique, with Ga-68 in order to promote the development of PET-nanoradiopharmaceuticals...
April 17, 2018: Current Radiopharmaceuticals
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