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https://www.readbyqxmd.com/read/28529788/the-1-1-co-crystal-of-2-bromo-naphthalene-1-4-dione-and-1-8-di-hydroxy-anthracene-9-10-dione-crystal-structure-and-hirshfeld-surface-analysis
#1
Marlon D L Tonin, Simon J Garden, Mukesh M Jotani, Solange M S V Wardell, James L Wardell, Edward R T Tiekink
The asymmetric unit of the title co-crystal, C10H5BrO2·C14H8O4 [systematic name: 2-bromo-1,4-di-hydro-naphthalene-1,4-dione-1,8-dihy-droxy-9,10-di-hydro-anthracene-9,10-dione (1/1)], features one mol-ecule of each coformer. The 2-bromo-naphtho-quinone mol-ecule is almost planar [r.m.s deviation of the 13 non-H atoms = 0.060 Å, with the maximum deviations of 0.093 (1) and 0.099 (1) Å being for the Br atom and a carbonyl-O atom, respectively]. The 1,8-di-hydroxy-anthra-quinone mol-ecule is planar (r...
May 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/28525282/crowding-controlled-cluster-size-in-concentrated-aqueous-protein-solutions-structure-self-and-collective-diffusion
#2
Michal Katharina Braun, Marco Grimaldo, Felix Roosen-Runge, Ingo Hoffmann, Orsolya Czakkel, Michael Sztucki, Fajun Zhang, Frank Schreiber, Tilo Seydel
We investigate the concentration-controlled formation of clusters in β-lactoglobulin (BLG) protein solutions combining structural and dynamical scattering techniques. The static structure factor from small-angle X-ray scattering as well as de-Gennes narrowing in the nanosecond diffusion function D(q) from neutron spin echo spectroscopy support a picture of cluster formation. Using neutron backscattering spectroscopy, a monotonous increase of the average hydrodynamic cluster radius is monitored over a broad protein concentration range, corresponding to oligomeric structures of BLG ranging from the native dimers up to roughly four dimers...
May 19, 2017: Journal of Physical Chemistry Letters
https://www.readbyqxmd.com/read/28523927/retinoid-bms411-4-5-5-dimethyl-8-phenyl-5-6-dihydronaphthalen-2-yl-carbonyl-amino-benzoic-acid-a-potential-inhibitor-of-ns5a-protein-of-hepatitis-c-virus-a-candidate-for-combined-therapy-of-hepatitis-c-infection
#3
S Ibrahim, M J Asad, R T Mahmood, F H Wattoo, S Akhter, D Shahwar
Hepatitis C infection is a serious health issue worldwide caused by hepatitis C virus (HCV). There is an urgent need of search for new direct acting antiviral drugs due to the rapid development of drug resistance. The HCV NS5A protein is involved in creating resistance against antiviral therapy and there are also many reports that vitamin A deficiency is associated with non-responsiveness to antiviral treatment in HCV infected patients. So the present in silico study was aimed to find the relation between vitamin A deficiency and the NS5A protein's function in antiviral resistance...
2017: Acta Virologica
https://www.readbyqxmd.com/read/28522847/a-molecular-basis-for-selective-antagonist-destabilization-of-dopamine-d3-receptor-quaternary-organization
#4
Sara Marsango, Gianluigi Caltabiano, Mireia Jiménez-Rosés, Mark J Millan, John D Pediani, Richard J Ward, Graeme Milligan
The dopamine D3 receptor (D3R) is a molecular target for both first-generation and several recently-developed antipsychotic agents. Following stable expression of this mEGFP-tagged receptor, Spatial Intensity Distribution Analysis indicated that a substantial proportion of the receptor was present within dimeric/oligomeric complexes and that increased expression levels of the receptor favored a greater dimer to monomer ratio. Addition of the antipsychotics, spiperone or haloperidol, resulted in re-organization of D3R quaternary structure to promote monomerization...
May 18, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28522384/usefulness-of-d-dimer-testing-in-predicting-recurrence-in-elderly-patients-with-unprovoked-venous-thromboembolism
#5
T Tritschler, A Limacher, M Méan, N Rodondi, D Aujesky
BACKGROUND: Whether post-anticoagulation D-dimer levels are useful in predicting recurrence in elderly patients with unprovoked venous thromboembolism is unknown. METHODS: We followed-up 157 patients aged ≥65 years with acute symptomatic unprovoked venous thromboembolism in a prospective multicenter cohort study. All patients completed 3-12 months of anticoagulation and then underwent quantitative D-dimer testing (ELISA, VIDAS DD) 12 months after the index venous thromboembolism...
May 15, 2017: American Journal of Medicine
https://www.readbyqxmd.com/read/28522147/cardiovascular-risk-in-advanced-na%C3%A3-ve-hiv-infected-patients-starting-antiretroviral-therapy-comparison-of-three-different-regimens-prevaleat-ii-cohort
#6
Paolo Maggi, Chiara Bellacosa, Armando Leone, Anna Volpe, Elena Delfina Ricci, Nicoletta Ladisa, Stefania Cicalini, Elisabetta Grilli, Rosaria Viglietti, Antonio Chirianni, Lara Ines Bellazzi, Renato Maserati, Canio Martinelli, Paola Corsi, Benedetto Maurizio Celesia, Federica Sozio, Gioacchino Angarano
BACKGROUND AND AIMS: PREVALEAT (PREmature VAscular LEsions and Antiretroviral Therapy) II is a multicenter, longitudinal cohort study aimed at the evaluation of cardiovascular risk among advanced HIV-positive, treatment-naïve patients starting their first therapy. We hypothesized that these patients, present a higher cardiovascular (CV) risk. METHODS: The study included all consecutive naïve patients with less than 200 CD4 cells/ml starting antiretroviral therapy...
May 5, 2017: Atherosclerosis
https://www.readbyqxmd.com/read/28516916/unified-model-for-singlet-fission-within-a-non-conjugated-covalent-pentacene-dimer
#7
Bettina S Basel, Johannes Zirzlmeier, Constantin Hetzer, Brian T Phelan, Matthew D Krzyaniak, S Rajagopala Reddy, Pedro B Coto, Noah E Horwitz, Ryan M Young, Fraser J White, Frank Hampel, Timothy Clark, Michael Thoss, Rik R Tykwinski, Michael R Wasielewski, Dirk M Guldi
When molecular dimers, crystalline films or molecular aggregates absorb a photon to produce a singlet exciton, spin-allowed singlet fission may produce two triplet excitons that can be used to generate two electron-hole pairs, leading to a predicted ∼50% enhancement in maximum solar cell performance. The singlet fission mechanism is still not well understood. Here we report on the use of time-resolved optical and electron paramagnetic resonance spectroscopy to probe singlet fission in a pentacene dimer linked by a non-conjugated spacer...
May 18, 2017: Nature Communications
https://www.readbyqxmd.com/read/28514310/development-and-validation-of-a-mortality-risk-model-for-pediatric-sepsis
#8
Mengshi Chen, Xiulan Lu, Li Hu, Pingping Liu, Wenjiao Zhao, Haipeng Yan, Liang Tang, Yimin Zhu, Zhenghui Xiao, Lizhang Chen, Hongzhuan Tan
Pediatric sepsis is a burdensome public health problem. Assessing the mortality risk of pediatric sepsis patients, offering effective treatment guidance, and improving prognosis to reduce mortality rates, are crucial.We extracted data derived from electronic medical records of pediatric sepsis patients that were collected during the first 24 hours after admission to the pediatric intensive care unit (PICU) of the Hunan Children's hospital from January 2012 to June 2014. A total of 788 children were randomly divided into a training (592, 75%) and validation group (196, 25%)...
May 2017: Medicine (Baltimore)
https://www.readbyqxmd.com/read/28513691/conformational-behavior-and-stacking-interactions-of-contorted-polycyclic-aromatics
#9
Yanfei Guan, Matthew L Jones, Alyssa E Miller, Steven E Wheeler
We present a systematic computational analysis of the conformations and stacking interactions of a set of 18 saddle-shaped, contorted polycyclic aromatic compounds at the B97-D3M(BJ)/TZV(2d,2p)//B97-D/TZV(2d,2p) level of theory. These doubly-concave systems offer a means of tuning the strength of stacking interactions through variations in molecular curvature, and understanding the intermolecular non-covalent interactions exhibited by these systems will aid the design of contorted polycyclic systems with precisely defined packing in the solid state...
May 17, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/28513674/molecular-organization-in-the-twist-bend-nematic-phase-by-resonant-x-ray-scattering-at-the-se-k-edge-and-by-saxs-waxs-and-gixrd
#10
W D Stevenson, Z Ahmed, X B Zeng, C Welch, G Ungar, G H Mehl
Using a magnetically aligned liquid crystal mixture containing a novel Se-labelled dimer and the difluoroterphenyl dimer DTC5C7, the twist-bend nematic phase (Ntb) was studied by the resonant scattering of hard X-rays and by conventional small and wide-angle X-ray scattering (SAXS, WAXS). Resonant diffraction spots indicated a helix with a 9-12 nm pitch in the Ntb phase and an unprecedentedly high helix orientation. This enabled deconvolution of global and local order parameters. These findings, combined with the simultaneously recorded resonant and non-resonant SAXS and WAXS data, allowed us to construct a locally layered molecular model of the Ntb phase, where the average twisted conformation of each molecule was idealised as a helical segment, matching the local heliconical director field...
May 17, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/28513565/epidermal-growth-factor-receptor-cell-proliferation-signaling-pathways
#11
REVIEW
Ping Wee, Zhixiang Wang
The epidermal growth factor receptor (EGFR) is a receptor tyrosine kinase that is commonly upregulated in cancers such as in non-small-cell lung cancer, metastatic colorectal cancer, glioblastoma, head and neck cancer, pancreatic cancer, and breast cancer. Various mechanisms mediate the upregulation of EGFR activity, including common mutations and truncations to its extracellular domain, such as in the EGFRvIII truncations, as well as to its kinase domain, such as the L858R and T790M mutations, or the exon 19 truncation...
May 17, 2017: Cancers
https://www.readbyqxmd.com/read/28512739/normal-develompent-of-spinal-axons-in-early-embryo-stages-and-posterior-locomotor-function-is-independent-of-gal-1
#12
Juana M Pasquini, Francisco J Barrantes, Héctor R Quintá
It was recently described that Galectin-1 (Gal-1) promotes axonal growth after spinal cord injury. This effect depends on protein dimerization, since monomeric Gal-1 fails to stimulate axonal re-growth. Gal-1 is expressed in vivo at concentrations that favor the monomeric species. The aim of the present study is to investigate whether endogenous Gal-1 is required for spinal axon development and normal locomotor behavior in mice. In order to characterize axonal development, we used a novel combination of 3-DISCO technique with 1-photon microscopy and epifluorescence microscopy under high power LED illumination, followed by serial image section deconvolution and 3-D reconstruction...
May 17, 2017: Journal of Comparative Neurology
https://www.readbyqxmd.com/read/28512571/mechanochemical-synthesis-of-n-salicylidene-aniline-thermosalient-effect-of-polymorphic-crystals
#13
Sudhir Mittapalli, D Sravanakumar Perumalla, Ashwini Nangia
Polymorphs of the dichloro derivative of N-salicylideneaniline exhibit mechanical responses such as jumping (Forms I and III) and exploding (Form II) in its three polymorphs. The molecules are connected via the amide N-H⋯O dimer synthon and C-Cl⋯O halogen bond in the three crystal structures. A fourth high-temperature Form IV was confirmed by variable-temperature single-crystal X-ray diffraction at 180°C. The behaviour of jumping exhibited by the polymorphic crystals of Forms I and III is due to the layered sheet morphology and the transmission of thermal stress in a single direction, compared with the corrugated sheet structure of Form II such that heat dissipation is more isotropic causing blasting...
May 1, 2017: IUCrJ
https://www.readbyqxmd.com/read/28512223/kinematics-of-the-lever-arm-swing-in-myosin-vi
#14
Mauro L Mugnai, D Thirumalai
Myosin VI (MVI) is the only known member of the myosin superfamily that, upon dimerization, walks processively toward the pointed end of the actin filament. The leading head of the dimer directs the trailing head forward with a power stroke, a conformational change of the motor domain exaggerated by the lever arm. Using a unique coarse-grained model for the power stroke of a single MVI, we provide the molecular basis for its motility. We show that the power stroke occurs in two major steps. First, the motor domain attains the poststroke conformation without directing the lever arm forward; and second, the lever arm reaches the poststroke orientation by undergoing a rotational diffusion...
May 16, 2017: Proceedings of the National Academy of Sciences of the United States of America
https://www.readbyqxmd.com/read/28509930/elucidation-of-inhibitor-binding-pockets-of-d-amino-acid-oxidase-using-docking-simulation-and-n-sulfanylethylanilide-based-labeling-technology
#15
Taiki Kohiki, Yusuke Kato, Yusuke Nishikawa, Kazuko Yorita, Ikuko Sagawa, Masaya Denda, Tsubasa Inokuma, Akira Shigenaga, Kiyoshi Fukui, Akira Otaka
Because of the relevance of d-serine (d-Ser) to schizophrenia, inhibitors of d-amino acid oxidase (DAO), which catalyzes degradation of d-Ser in the presence of flavin adenine dinucleotide (FAD), are expected to be anti-schizophrenia therapeutics. In this study, binding pockets of DAO to its inhibitor 4-bromo-3-nitrobenzoic acid were searched by combining in silico docking simulation and labeling experiments employing an N-sulfanylethylanilide-based labeling technology that we have developed. The results clearly demonstrated that there are two binding pockets: one is shared with d-Ser and FAD, and the other is an unexpected cleft between the subunits of a DAO dimer...
May 16, 2017: Organic & Biomolecular Chemistry
https://www.readbyqxmd.com/read/28507634/multi-system-complications-after-intravenous-cocaine-abuse
#16
Lidija Petkovska, Andon Chibishev, Aleksandra Stevcevska, Ivica Smokovski, Dusan Petkovski, Emilija Antova
BACKGROUND: Use and abuse of cocaine are associated with numerous adverse effects, independent of the route of administration. More severe conditions of poisoning, however, are observed after cocaine intravenous administration. AIM: We present a case of severe poisoning after violent intravenous injection of cocaine, but with a good outcome. CASE PRESENTATION: Cocaine was intravenously (i.v.) administered in 16-years old female patient as a homicide attempt...
April 15, 2017: Open Access Macedonian Journal of Medical Sciences
https://www.readbyqxmd.com/read/28507573/admission-d-dimer-testing-for-differentiating-acute-aortic-dissection-from-other-causes-of-acute-chest-pain
#17
Wenlong Li, Bi Huang, Li Tian, Yanmin Yang, Weili Zhang, Xiaojian Wang, Jingzhou Chen, Kai Sun, Rutai Hui, Xiaohan Fan
INTRODUCTION: The present study aims to evaluate the utility of D-dimer testing for differentiating the causes of acute chest pain, including acute aortic dissection (AAD), pulmonary embolism (PE), acute myocardial infarction (AMI), unstable angina (UA), and other uncertain diagnoses of chest pain. MATERIAL AND METHODS: Consecutive patients admitted for acute chest pain within 24 h from symptom onset were enrolled prospectively, and plasma D-dimer levels were measured on admission...
April 1, 2017: Archives of Medical Science: AMS
https://www.readbyqxmd.com/read/28506829/an-asymmetric-dimeric-structure-of-trmj-trna-methyltransferase-from-zymomonas-mobilis-with-a-flexible-c-terminal-dimer
#18
Do-Heon Gu, Mi-Young Park, Jeong-Sun Kim
The tRNA methyltransferase J (TrmJ) and D (TrmD) catalyze the transferring reaction of a methyl group to the tRNA anticodon loop. They commonly have the N-terminal domain (NTD) and the C-terminal domain (CTD). Whereas two monomeric CTDs symmetrically interact with a dimeric NTD in TrmD, a CTD dimer has exhibited an asymmetric interaction with the NTD dimer in the presence of a product. The elucidated apo-structure of the full-length TrmJ from Zymomonas mobilis ZM4 shows a dimeric CTD that asymmetrically interacts with the NTD dimer, thereby distributing non-symmetrical potential charge on the both side of the protein surface...
May 12, 2017: Biochemical and Biophysical Research Communications
https://www.readbyqxmd.com/read/28506697/inflammation-and-hemostasis-in-older-octogenarians-implication-in-5-year-survival
#19
Judit Cubedo, Teresa Padró, Francesc Formiga, Assumpta Ferrer, Glòria Padrós, Esther Peña, Lina Badimon
Social changes and medical advances have increased longevity, but the conditions governing healthy vs unhealthy cardiovascular (CV) aging are not fully known. Factors beyond classical CV risk factors may have an important unrecognized value. We sought to identify proteins differentially expressed in healthy octogenarians (HOs) without a history of cardiovascular disease (CVD) and preserved functional and cognitive state compared with octogenarians with a history of CVD and cognitive decline (UHOs) using a systems biology approach, and investigated how these proteins relate to CV mortality at 5-year follow-up...
April 26, 2017: Translational Research: the Journal of Laboratory and Clinical Medicine
https://www.readbyqxmd.com/read/28506039/plasma-d-dimer-can-effectively-predict-the-prospective-occurrence-of-ascites-in-advanced-schistosomiasis-japonica-patients
#20
Xiaoying Wu, Jianwei Ren, Zulu Gao, Yun Xu, Huiqun Xie, Tingfang Li, Yanhua Cheng, Fei Hu, Hongyun Liu, Zhihong Gong, Jinyi Liang, Jia Shen, Zhen Liu, Feng Wu, Xi Sun, Zhongzheng Niu, An Ning
China still has more than 30,000 patients of advanced schistosomiasis while new cases being reported consistently. D-dimer is a fibrin degradation product. As ascites being the dominating symptom in advanced schistosomiasis, the present study aimed to explore a prediction model of ascites with D-dimer and other clinical easy-achievable indicators. A case-control study nested in a prospective cohort was conducted in schistosomiasis-endemic area of southern China. A total of 291 patients of advanced schistosomiasis were first investigated in 2013 and further followed in 2014...
April 2017: Korean Journal of Parasitology
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