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https://www.readbyqxmd.com/read/28811659/identification-synthesis-and-biological-activity-of-alkyl-guanidine-oligomers-as-potent-antibacterial-agents
#1
C Zamperini, G Maccari, D Deodato, C Pasero, I D'Agostino, F Orofino, F De Luca, E Dreassi, J D Docquier, M Botta
In the last two decades, the repertoire of clinically effective antibacterials is shrinking due to the rapidly increasing of multi-drug-resistant pathogenic bacteria. New chemical classes with innovative mode of action are required to prevent a return to the pre-antibiotic era. We have recently reported the identification of a series of linear guanidine derivatives and their antibacterial properties. A batch of a promising candidate for optimization studies (compound 1) turned out to be a mixture containing two unknown species with a better biological activity than the pure compound...
August 15, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28810796/molecular-dynamics-simulations-of-fluid-cyclopropane-with-mp2-cbs-fitted-intermolecular-interaction-potentials
#2
Yen-Ching Ho, Yi-Siang Wang, Sheng D Chao
Modeling fluid cycloalkanes with molecular dynamics simulations has proven to be a very challenging task partly because of lacking a reliable force field based on quantum chemistry calculations. In this paper, we construct an ab initio force field for fluid cyclopropane using the second-order Møller-Plesset perturbation theory. We consider 15 conformers of the cyclopropane dimer for the orientation sampling. Single-point energies at important geometries are calibrated by the coupled cluster with single, double, and perturbative triple excitation method...
August 14, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/28808888/has-time-come-for-the-use-of-direct-oral-anticoagulants-in-the-extended-prophylaxis-of-venous-thromboembolism-in-acutely-ill-medical-patients-yes
#3
Walter Ageno
Betrixaban is a direct factor Xa inhibitor with a renal excretion of only approximately 5-7%. On June 23rd 2017, it became the first direct oral anticoagulant to receive Food and Drug Administration approval for the prevention of venous thromboembolism in acutely ill medical patients, and the first anticoagulant agent to be approved for extended-duration thromboprophylaxis after hospital discharge in this setting. Approval followed the results of the APEX trial, a phase III clinical trial comparing betrixaban (80 mg) administered for 35-42 days with enoxaparin (40 mg) administered for 10 ± 4 days...
August 14, 2017: Internal and Emergency Medicine
https://www.readbyqxmd.com/read/28808126/growth-and-stress-induced-pasta-kinase-phosphorylation-in-enterococcus-faecalis
#4
Benjamin D Labbe, Christopher J Kristich
Transmembrane Ser/Thr kinases containing extracellular PASTA domains are ubiquitous among Actinobacteria and Firmicutes. Such PASTA kinases regulate critical processes including antibiotic resistance, cell division, toxin production, virulence, and are essential for viability in certain organisms. Based on in vitro studies with purified extra- and intracellular fragments of PASTA kinases, a model for signaling has been proposed, in which the extracellular PASTA domains bind as-yet-undefined ligands - typically thought to be peptidoglycan, or fragments thereof - to drive kinase dimerization, which leads to enhanced kinase autophosphorylation and enhanced phosphorylation of substrates...
August 14, 2017: Journal of Bacteriology
https://www.readbyqxmd.com/read/28807443/acute-mass%C3%A4-ve-pulmonary-embolism-assoc%C3%A4-ated-w%C3%A4-th-olanzap%C3%A4-ne-a-case-report
#5
Emine Keles, Sevinc Sarinc Ulasli, Nursel Calik Basaran, Elif Babaoglu, Deniz Koksal
Treatment with low-potency anti-psychotic agents is an important risk factor in the development of pulmonary embolism (PE). We report a case of 74years old female patient receiving olanzapine for psychotic depression admitted to the emergency service with the complaints of chest pain and shortness of breath. She had tachypnea, hypotension and tachycardia. Arterial blood gas analysis showed hypoxemia-hypocapnia and D-dimer level was high. Computed tomographic pulmonary angiography (CTPA) demonstrated pulmonary embolism in both main pulmonary arteries, through lobar and segmental branches...
July 6, 2017: American Journal of Emergency Medicine
https://www.readbyqxmd.com/read/28806750/characterization-of-novel-bangle-lectin-from-photorhabdus-asymbiotica-with-dual-sugar-binding-specificity-and-its-effect-on-host-immunity
#6
Gita Jančaříková, Josef Houser, Pavel Dobeš, Gabriel Demo, Pavel Hyršl, Michaela Wimmerová
Photorhabdus asymbiotica is one of the three recognized species of the Photorhabdus genus, which consists of gram-negative bioluminescent bacteria belonging to the family Morganellaceae. These bacteria live in a symbiotic relationship with nematodes from the genus Heterorhabditis, together forming a complex that is highly pathogenic for insects. Unlike other Photorhabdus species, which are strictly entomopathogenic, P. asymbiotica is unique in its ability to act as an emerging human pathogen. Analysis of the P...
August 14, 2017: PLoS Pathogens
https://www.readbyqxmd.com/read/28806696/dft-approach-to-benzylthio-acetic-acid-conformational-search-molecular-monomer-and-dimer-structure-vibrational-spectroscopy-and-some-electronic-properties
#7
Justyna Sienkiewicz-Gromiuk
The DFT studies were carried out with the B3LYP method utilizing the 6-31G and 6-311++G(d,p) basis sets depending on whether the aim of calculations was to gain the geometry at equilibrium, or to calculate the optimized molecular structure of (benzylthio)acetic acid (Hbta) in the forms of monomer and dimer. The minimum conformational energy search was followed by the potential energy surface (PES) scan of all rotary bonds existing in the acid molecule. The optimized geometrical monomeric and dimeric structures of the title compound were compared with the experimental structural data in the solid state...
July 29, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/28806511/understanding-and-reducing-photo-thermal-forces-for-the-fabrication-of-au-nanoparticle-dimers-by-optical-printing
#8
Julian Gargiulo, Thomas Brick, Ianina L Violi, Facundo C Herrera, Toshihiko Shibanuma, Pablo Albella, Emiliano Cortes, Felix G Requejo, Stefan A Maier, Fernando D Stefani
Optical printing holds great potential to enable the use of the vast variety of colloidal nanoparticles (NPs) in nano- and micro- devices and circuits. By means of optical forces, it enables the direct assembly of NPs, one by one, onto specific positions of solid surfaces with great flexibility of pattern design and no need of previous surface patterning. However, for unclear causes it was not possible to print NPs closer to each other than 300 nm. Here, we show that the repulsion restricting the optical printing of close by NPs arises from light absorption by the printed NPs and consequent local heating...
August 14, 2017: Nano Letters
https://www.readbyqxmd.com/read/28806035/a-primer-on-diagnostic-and-financial-implications-of-d-dimer-testing
#9
Kalyan Chakravarthy Potu, Sujithasree Ketineni, Randall Lamfers
Given the high incidence of deep vein thrombosis/pulmonary embolism (DVT/PE) (300,000 to 600,000 per year in the U.S.) and the 30 percent mortality rate associated with undiagnosed PE, diagnostic evaluation is very important. One of the tools used to evaluate for DVT and PE is D-dimer testing. A negative D-dimer test, along with a low Wells clinical probability score, can safely rule out DVT/PE without the need for additional imaging. This approach can reduce cost; however, D-dimer testing is not indicated in all patients...
September 2016: South Dakota Medicine: the Journal of the South Dakota State Medical Association
https://www.readbyqxmd.com/read/28804821/d-dimer-testing-laboratory-aspects-and-current-issues
#10
Jecko Thachil, Giuseppe Lippi, Emmanuel J Favaloro
D-dimer has become one of the commonly requested coagulation tests, especially in the venous thromboembolism rule out setting. Appropriate D-dimer testing has significantly decreased the number of radiological investigations in this clinical scenario. D-dimer testing also plays an important role in the diagnostic process of the systemic coagulation disorders, especially disseminated intravascular coagulation in conjunction with other coagulation tests. However, widespread D-dimer testing without good understanding of the technical issues related to the test has recently caused some concerns...
2017: Methods in Molecular Biology
https://www.readbyqxmd.com/read/28803491/optimal-long-term-pharmacological-treatment-of-patients-with-venous-thromboembolism-that-was-unprovoked-or-associated-with-weak-risk-factors
#11
Gualtiero Palareti
Unprovoked venous thromboembolism (VTE) tend to recur. Many factors, patient- or event-related, influence the individual risk of recurrence. After initial and long-term (usually for 3 to 6 months) anticoagulant therapy, extended anticoagulation has been recommended in patients at high risk of recurrence, provided they do not have a high risk of bleeding. Areas covered: The effect of different risk factors on the risk of recurrence is discussed, as well as risk factors for bleeding. The estimation of individual balance between these two risks is crucial to decide which can be the best treatment duration in single patients...
August 14, 2017: Expert Review of Hematology
https://www.readbyqxmd.com/read/28803253/assessing-serum-levels-of-adamts1-and-adamts4-as-new-biomarkers-for-patients-with-type-a-acute-aortic-dissection
#12
Kui Li, Zhi-Wei Wang, Zhipeng Hu, Zongli Ren, Xiaoping Hu, Luocheng Li, Zhiyong Wu, Hongbing Wu, Bowen Li, Jizhen Huang, Wei Ren, Jun Xia, Yongle Ruan
BACKGROUND Type A AAD, a serious cardiovascular emergency requiring urgent surgery, is the most common and serious AAD. The aim of this study was to investigate the diagnostic value of ADAMTS1 and ADAMTS4 in patients with type A acute aortic dissection (AAD). MATERIAL AND METHODS Immunohistochemistry and qRT-PCR were used to evaluate the protein and mRNA expression levels of ADAMTS1 and ADAMTS4 in 14 type A acute aortic dissection (AAD) tissues and 10 control aortic tissues. Serum ADAMTS1 and ADAMTS4 expression levels in 74 patients with type A AAD, 36 patients with hypertension (HPT), and 34 healthy donors were examined by ELISA...
August 13, 2017: Medical Science Monitor: International Medical Journal of Experimental and Clinical Research
https://www.readbyqxmd.com/read/28802041/cryo-em-structure-of-the-tom-core-complex-from-neurospora-crassa
#13
Thomas Bausewein, Deryck J Mills, Julian D Langer, Beate Nitschke, Stephan Nussberger, Werner Kühlbrandt
The TOM complex is the main entry gate for protein precursors from the cytosol into mitochondria. We have determined the structure of the TOM core complex by cryoelectron microscopy (cryo-EM). The complex is a 148 kDa symmetrical dimer of ten membrane protein subunits that create a shallow funnel on the cytoplasmic membrane surface. In the core of the dimer, the β-barrels of the Tom40 pore form two identical preprotein conduits. Each Tom40 pore is surrounded by the transmembrane segments of the α-helical subunits Tom5, Tom6, and Tom7...
August 10, 2017: Cell
https://www.readbyqxmd.com/read/28801280/-regression-analysis-of-red-cell-distribution-width-and-mean-platelet-volume-in-patients-with-acute-myocardial-infarction
#14
Qi Liang, Xin-Jun Lei, Hong-Bing Li, Yang-Rong Yin, Jie Ren, Li-Hong Fan, Xin Huang, Zu-Yi Yuan
OBJECTIVE: To investigate clinical implications of changes in red cell distribution width (RDW) and mean platelet volume (MPV) in patients with acute myocardial infarction. METHODS: A total of 127 patients (90 men and 37 women) were enrolled in this analysis, including 66 with acute myocardial infarction (AMI) and 61 with unstable angina (UA). The patients' baseline demographic and clinical data were compared between the two groups including age, hypertension, diabetes, smoking, BMI, blood biochemical profiles, cardiac functions and platelet and red blood cell parameters...
August 20, 2017: Nan Fang Yi Ke da Xue Xue Bao, Journal of Southern Medical University
https://www.readbyqxmd.com/read/28800233/machine-learning-force-field-parameters-from-ab-initio-data
#15
Ying Li, Hui Li, Frank C Pickard, Badri Narayanan, Fatih Sen, Maria K Y Chan, Subramanian Sankaranarayanan, Bernard R Brooks, Benoît Roux
Machine learning (ML) techniques with the genetic algorithm (GA) have been applied to explore a polarizable force field parameters using only ab initio data from quantum mechanics (QM) calculations of molecular clusters at the MP2/6-31G(d,p), DFMP2(fc)/jul-cc-pVDZ, and DFMP2(fc)/jul-cc-pVTZ levels to predict experimental condensed phase properties (i.e., density and heat of vaporization). The performance of this ML/GA approach is demonstrated on 4,943 dimers electrostatic potentials and 1,250 clusters interaction energies for methanol...
August 11, 2017: Journal of Chemical Theory and Computation
https://www.readbyqxmd.com/read/28799752/tuning-singlet-fission-in-pi-bridge-pi-chromophores
#16
Elango Kumarasamy, Samuel N Sanders, Murad J Y Tayebjee, Amir Asadpoordarvish, Timothy J H Hele, Eric G Fuemmeler, Andrew B Pun, Lauren M Yablon, Jonathan Z Low, Daniel W Paley, Jacob C Dean, Bonnie Choi, Gregory D Scholes, Michael L Steigerwald, Nandini Ananth, Dane R McCamey, Matthew Y Sfeir, Luis M Campos
We have designed a series of pentacene dimers separated by homoconjugated or non-conjugated bridges that exhibit fast and efficient intramolecular singlet exciton fission (iSF). These materials are distinctive among reported iSF compounds because they exist in the unexplored regime of close spatial proximity but weak electronic coupling between the singlet exciton and triplet pair states. Using transient absorption spectroscopy to investigate photophysics in these molecules, we find that homoconjugated dimers display desirable excited state dynamics, with significantly reduced recombination rates as compared to conjugated dimers with similar singlet fission rates...
August 11, 2017: Journal of the American Chemical Society
https://www.readbyqxmd.com/read/28797798/achyrodimer-f-a-tyrosyl-dna-phosphodiesterase-i-inhibitor-from-an-australian-fungus-of-the-family-cortinariaceae
#17
Li-Wen Tian, Yunjiang Feng, Trong D Tran, Yoko Shimizu, Tom Pfeifer, Hoan T Vu, Ronald J Quinn
Mass-guided isolation of the dichloromethane/methanol extracts from a specimen of teleomorphic fungus of the family Cortinariaceae resulted in the identification of a new dimeric cyclobutane metabolite, achyrodimer F (1), along with the monomers hispidin (2) and bisnoryangonin (3). Their structures were determined by NMR and MS data analyses. Density Function Theory (DFT) NMR calculations was employed to confirm the chemical structure of achyrodimer F. Compound 1 inhibited tyrosyl-DNA phosphodiesterase I with an IC50 value of 1μM...
July 24, 2017: Bioorganic & Medicinal Chemistry Letters
https://www.readbyqxmd.com/read/28795718/thorium-copper-phosphides-more-diverse-metal-phosphorus-and-phosphorus-phosphorus-interactions-than-u-analogues
#18
Geng Bang Jin, Christos D Malliakas, Jian Lin
To explore the chemical analogy between thorium and heavier actinides in soft anionic environments, three new thorium phosphides (ThCuP2, β-ThCu2P2, and ThCu5P3) have been prepared through solid-state reactions using CuI as a reaction promoter. The structure of ThCuP2 can be described as a filled UTe2-type with both dimeric P2(4-) and monomeric P(3-) anions, in which Th is coordinated by eight P atoms in a bicapped trigonal prismatic arrangement and Cu is tetrahedrally coordinated by four P atoms. β-ThCu2P2 contains only P(3-) anions and is isostructural with BaCu2S2...
August 10, 2017: Dalton Transactions: An International Journal of Inorganic Chemistry
https://www.readbyqxmd.com/read/28793282/increased-risk-of-atherosclerosis-in-patients-with-sarcoidosis
#19
Elena Bargagli, Elisabetta Rosi, Massimo Pistolesi, Federico Lavorini, Luca Voltolini, Paola Rottoli
Sarcoidosis is a systemic granulomatous disease of unknown etiology. Recent studies demonstrated that its pathogenesis is related with enhanced oxidative stress (protein carbonylation and lipid peroxidation) and alterations in the circulating lipid profile. Alterations of lipid metabolism (including the reduction in high-density lipoprotein cholesterol levels and apolipoprotein A1 concentrations) induce plasma membrane, bronchial and lung capillary endothelial cell damage in sarcoidosis patients. Dyslipidemia is associated with increased oxidative stress, diminished overall antioxidative protection and increased risk for atherosclerosis...
August 10, 2017: Pathobiology: Journal of Immunopathology, Molecular and Cellular Biology
https://www.readbyqxmd.com/read/28792416/identifying-coagulopathies-in-the-pathophysiology-of-cold-stress-syndrome-in-the-florida-manatee-trichechus-manatus-latirostris
#20
Ashley Barratclough, Bobbi J Conner, Marjory B Brooks, Alyssa Pontes Stablein, Trevor J Gerlach, Roger L Reep, Ray L Ball, Ruth Francis Floyd
Cold stress syndrome (CSS) in the Florida manatee Trichechus manatus latirostris has been defined as morbidity and mortality resulting from prolonged exposure to water temperatures <20°C. The pathophysiology is described as multifactorial, involving nutritional, immunological and metabolic disturbances; however, the exact mechanisms are unknown. We hypothesized that thromboembolic complications contribute to the pathophysiology of CSS in addition to the previously described factors. During the winter of 2014-2015, 10 Florida manatees with clinical signs of CSS were presented to Lowry Park Zoo, Tampa, FL, USA...
August 9, 2017: Diseases of Aquatic Organisms
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