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Sample records for structure-biological activity relationship

  1. Structural Biology Fact Sheet

    Science.gov (United States)

    ... NIGMS NIGMS Home > Science Education > Structural Biology Structural Biology Tagline (Optional) Middle/Main Content Area PDF Version (688 KB) Other Fact Sheets What is structural biology? Structural biology is the study of how biological ...

  2. Chemical Structure-Biological Activity Models for Pharmacophores’ 3D-Interactions

    Directory of Open Access Journals (Sweden)

    Mihai V. Putz

    2016-07-01

    Full Text Available Within medicinal chemistry nowadays, the so-called pharmaco-dynamics seeks for qualitative (for understanding and quantitative (for predicting mechanisms/models by which given chemical structure or series of congeners actively act on biological sites either by focused interaction/therapy or by diffuse/hazardous influence. To this aim, the present review exposes three of the fertile directions in approaching the biological activity by chemical structural causes: the special computing trace of the algebraic structure-activity relationship (SPECTRAL-SAR offering the full analytical counterpart for multi-variate computational regression, the minimal topological difference (MTD as the revived precursor for comparative molecular field analyses (CoMFA and comparative molecular similarity indices analysis (CoMSIA; all of these methods and algorithms were presented, discussed and exemplified on relevant chemical medicinal systems as proton pump inhibitors belonging to the 4-indolyl,2-guanidinothiazole class of derivatives blocking the acid secretion from parietal cells in the stomach, the 1-[(2-hydroxyethoxy-methyl]-6-(phenylthiothymine congeners’ (HEPT ligands antiviral activity against Human Immunodeficiency Virus of first type (HIV-1 and new pharmacophores in treating severe genetic disorders (like depression and psychosis, respectively, all involving 3D pharmacophore interactions.

  3. Bufadienolides of Kalanchoe species: an overview of chemical structure, biological activity and prospects for pharmacological use.

    Science.gov (United States)

    Kolodziejczyk-Czepas, Joanna; Stochmal, Anna

    2017-01-01

    Toad venom is regarded as the main source of bufadienolides; however, synthesis of these substances takes also place in a variety of other animal and plant organisms, including ethnomedicinal plants of the Kalanchoe genus. Chemically, bufadienolides are a group of polyhydroxy C-24 steroids and their glycosides, containing a six-membered lactone (α-pyrone) ring at the C-17β position. From the pharmacological point of view, bufadienolides might be a promising group of steroid hormones with cardioactive properties and anticancer activity. Most of the literature concerns bufadienolides of animal origin; however, the medicinal use of these compounds remains limited by their narrow therapeutic index and the risk of development of cardiotoxic effects. On the other hand, plants such as Kalanchoe are also a source of bufadienolides. Kalanchoe pinnata (life plant, air plant, cathedral bells), Kalanchoe daigremontiana (mother of thousands) and other Kalanchoe species are valuable herbs in traditional medicine of Asia and Africa. The present review focuses on the available data on chemical structures of 31 compounds, biological properties and prospects for therapeutic use of bufadienolides from Kalanchoe species. Furthermore, it presents some new investigational trends in research on curative uses of these substances.

  4. Structural Biology Guides Antibiotic Discovery

    Science.gov (United States)

    Polyak, Steven

    2014-01-01

    Modern drug discovery programs require the contribution of researchers in a number of specialist areas. One of these areas is structural biology. Using X-ray crystallography, the molecular basis of how a drug binds to its biological target and exerts its mode of action can be defined. For example, a drug that binds into the active site of an…

  5. Neutron structural biology

    International Nuclear Information System (INIS)

    Schoenborn, B.

    1997-01-01

    This is the final report of a one-year, Laboratory Directed Research and Development (LDRD) project at Los Alamos National Laboratory (LANL). We investigated design concepts of neutron scattering capabilities for structural biology at spallation sources. This included the analysis of design parameters for protein crystallography as well as membrane diffraction instruments. These instruments are designed to be general user facilities and will be used by scientists from industry, universities, and other national laboratories

  6. Neutron structural biology

    International Nuclear Information System (INIS)

    Niimura, Nobuo

    1999-01-01

    Neutron structural biology will be one of the most important fields in the life sciences which will interest human beings in the 21st century because neutrons can provide not only the position of hydrogen atoms in biological macromolecules but also the dynamic molecular motion of hydrogen atoms and water molecules. However, there are only a few examples experimentally determined at present because of the lack of neutron source intensity. Next generation neutron source scheduled in JAERI (Performance of which is 100 times better than that of JRR-3M) opens the life science of the 21st century. (author)

  7. Dyneins: structure, biology and disease

    National Research Council Canada - National Science Library

    King, Stephen M

    2012-01-01

    .... From bench to bedside, Dynein: Structure, Biology and Disease offers research on fundamental cellular processes to researchers and clinicians across developmental biology, cell biology, molecular biology, biophysics, biomedicine...

  8. Six-coordinate oxo-vanadium(V) dimer complex with methoxy bridging: synthesis, crystal structure, biological activity and molecular docking

    Czech Academy of Sciences Publication Activity Database

    Heidari, F.; Fatemi, S.J.A.; Yousef Ebrahimipour, S.; Ebrahimnejad, H.; Castro, J.; Dušek, Michal; Eigner, Václav

    2017-01-01

    Roč. 76, Feb (2017), s. 1-4 ISSN 1387-7003 R&D Projects: GA MŠk(CZ) LO1603; GA ČR(CZ) GA14-03276S EU Projects: European Commission(XE) CZ.2.16/3.1.00/24510 Institutional support: RVO:68378271 Keywords : oxo-vanadium(V) * Schiff base complex * antimicrobial activity * X-ray crystal structure Subject RIV: CA - Inorganic Chemistry OBOR OECD: Inorganic and nuclear chemistry Impact factor: 1.640, year: 2016

  9. Structures, biological activities, and industrial applications of the polysaccharides from Hericium erinaceus (Lion's Mane) mushroom: A review.

    Science.gov (United States)

    He, Xirui; Wang, Xiaoxiao; Fang, Jiacheng; Chang, Yu; Ning, Ning; Guo, Hao; Huang, Linhong; Huang, Xiaoqiang; Zhao, Zefeng

    2017-04-01

    Hericium erinaceus (Bull.) Pers., also known as Yamabushitake, Houtou and Lion's Mane, is capable of fortifying the spleen and nourishing the stomach, tranquilizing the mind, and fighting cancer. Over the past decade, it has been demonstrated that H. erinaceus polysaccharides possess various promising bioactivities, including antitumor and immunomodulation, anti-gastric ulcer, neuroprotection and neuroregeneration, anti-oxidation and hepatoprotection, anti-hyperlipidemia, anti-hyperglycemia, anti-fatigue and anti-aging. The purpose of the present review is to provide systematically reorganized information on extraction and purification, structure characteristics, biological activities, and industrial applications of H. erinaceus polysaccharides to support their therapeutic potentials and sanitarian functions. Copyright © 2017 Elsevier B.V. All rights reserved.

  10. Diffraction Techniques in Structural Biology

    Science.gov (United States)

    Egli, Martin

    2016-01-01

    A detailed understanding of chemical and biological function and the mechanisms underlying the molecular activities ultimately requires atomic-resolution structural data. Diffraction-based techniques such as single-crystal X-ray crystallography, electron microscopy, and neutron diffraction are well established and they have paved the road to the stunning successes of modern-day structural biology. The major advances achieved in the last 20 years in all aspects of structural research, including sample preparation, crystallization, the construction of synchrotron and spallation sources, phasing approaches, and high-speed computing and visualization, now provide specialists and nonspecialists alike with a steady flow of molecular images of unprecedented detail. The present unit combines a general overview of diffraction methods with a detailed description of the process of a single-crystal X-ray structure determination experiment, from chemical synthesis or expression to phasing and refinement, analysis, and quality control. For novices it may serve as a stepping-stone to more in-depth treatises of the individual topics. Readers relying on structural information for interpreting functional data may find it a useful consumer guide. PMID:27248784

  11. Neutron structural biology

    Energy Technology Data Exchange (ETDEWEB)

    Niimura, Nobuo [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment

    1998-03-01

    Neutron diffraction provides an experimental method of directly locating hydrogen atoms in protein which play important roles in physiological functions. However, there are relatively few examples of neutron crystallography in biology since it takes a lot of time to collect a sufficient number of Bragg reflections due to the low flux of neutrons illuminating the sample. In order to overcome the flux problem, we have successfully developed the neutron IP, where the neutron converter, {sup 6}Li or Gd, was mixed with a photostimulated luminescence material on flexible plastic support. Neutron Laue diffraction 2A data from tetragonal lysozyme were collected for 10 days with neutron imaging plates, and 960 hydrogen atoms in the molecule and 157 bound water molecules were identified. These results explain the proposed hydrolysis mechanism of the sugar by the lysozyme molecule and that lysozyme is less active at pH7.0. (author)

  12. Structural Biology: Practical NMR Applications

    CERN Document Server

    Teng, Quincy

    2005-01-01

    This textbook begins with an overview of NMR development and applications in biological systems. It describes recent developments in instrument hardware and methodology. Chapters highlight the scope and limitation of NMR methods. While detailed math and quantum mechanics dealing with NMR theory have been addressed in several well-known NMR volumes, chapter two of this volume illustrates the fundamental principles and concepts of NMR spectroscopy in a more descriptive manner. Topics such as instrument setup, data acquisition, and data processing using a variety of offline software are discussed. Chapters further discuss several routine stategies for preparing samples, especially for macromolecules and complexes. The target market for such a volume includes researchers in the field of biochemistry, chemistry, structural biology and biophysics.

  13. Structure Biology of Membrane Bound Enzymes

    Energy Technology Data Exchange (ETDEWEB)

    Fu, Dax [Johns Hopkins Univ., Baltimore, MD (United States). School of Medicine. Dept. of Physiology

    2016-11-30

    The overall goal of the proposed research is to understand the membrane-associated active processes catalyzed by an alkane $\\square$-hydroxylase (AlkB) from eubacterium Pseudomonase oleovorans. AlkB performs oxygenation of unactivated hydrocarbons found in crude oils. The enzymatic reaction involves energy-demanding steps in the membrane with the uses of structurally unknown metal active sites featuring a diiron [FeFe] center. At present, a critical barrier to understanding the membrane-associated reaction mechanism is the lack of structural information. The structural biology efforts have been challenged by technical difficulties commonly encountered in crystallization and structural determination of membrane proteins. The specific aims of the current budget cycle are to crystalize AlkB and initiate X-ray analysis to set the stage for structural determination. The long-term goals of our structural biology efforts are to provide an atomic description of AlkB structure, and to uncover the mechanisms of selective modification of hydrocarbons. The structural information will help elucidating how the unactivated C-H bonds of saturated hydrocarbons are oxidized to initiate biodegradation and biotransformation processes. The knowledge gained will be fundamental to biotechnological applications to biofuel transformation of non-edible oil feedstock. Renewable biodiesel is a promising energy carry that can be used to reduce fossil fuel dependency. The proposed research capitalizes on prior BES-supported efforts on over-expression and purification of AlkB to explore the inner workings of a bioenergy-relevant membrane-bound enzyme.

  14. Computational structural biology: methods and applications

    National Research Council Canada - National Science Library

    Schwede, Torsten; Peitsch, Manuel Claude

    2008-01-01

    ... sequencing reinforced the observation that structural information is needed to understand the detailed function and mechanism of biological molecules such as enzyme reactions and molecular recognition events. Furthermore, structures are obviously key to the design of molecules with new or improved functions. In this context, computational structural biology...

  15. Relationship challenges and relationship maintenance activities following disclosure of transsexualism.

    Science.gov (United States)

    Alegría, C Aramburu

    2010-12-01

    • Transsexual persons are increasing their visibility in society, and health care providers and others (such as social workers) will be called upon to help with issues that transsexual persons face. Challenges that face transsexual persons often include issues involving relationships. Psychiatric and mental health nurses and other caregivers can increase their therapeutic skills in working with couples that include transsexual persons by becoming aware of these challenges and subsequent activities that can help with them. • This research study looks at couple relationships in which one partner reveals male-to-female transsexual identity. These are relationships that were established as man-woman and now will transition into relationships that include a male-to-female person and a female partner. • Common challenges for these couples include issues related to: (1) sexual identity and relationship uncertainty; (2) male-to-female transition decision making; and (3) presenting in public. • Relationship maintenance activities that helped the couples in the study maintain and strengthen their relationships through these challenges include: (1) communication; (2) self-talk (for example, putting the situation in perspective); (3) social networks; (4) positive interactions; (5) impression management (for example, managing displays of affection in public); and (6) social activism. This qualitative study describes the relational dynamics that help sustain relationships of couples that include male-to-female transsexual persons (MTF) and their natal female partners (NF) following disclosure of transsexualism. Relationship challenges and relationship maintenance activities are identified. Each partner in 17 MTF-NF couples participated in individual surveys and interviews. The data were coded for themes related to relationship challenges and activities. MTF-NF couples experience challenges within the contexts of their relationships and of society. These challenges

  16. Structural biology at York Structural Biology Laboratory; laboratory information management systems for structural genomics

    Czech Academy of Sciences Publication Activity Database

    Dohnálek, Jan

    2005-01-01

    Roč. 12, č. 1 (2005), s. 3 ISSN 1211-5894. [Meeting of Structural Biologists /4./. 10.03.2005-12.03.2005, Nové Hrady] R&D Projects: GA MŠk(CZ) 1K05008 Keywords : structural biology * LIMS * structural genomics Subject RIV: CD - Macromolecular Chemistry

  17. 2010 Diffraction Methods in Structural Biology

    Energy Technology Data Exchange (ETDEWEB)

    Dr. Ana Gonzalez

    2011-03-10

    Advances in basic methodologies have played a major role in the dramatic progress in macromolecular crystallography over the past decade, both in terms of overall productivity and in the increasing complexity of the systems being successfully tackled. The 2010 Gordon Research Conference on Diffraction Methods in Structural Biology will, as in the past, focus on the most recent developments in methodology, covering all aspects of the process from crystallization to model building and refinement, complemented by examples of structural highlights and complementary methods. Extensive discussion will be encouraged and it is hoped that all attendees will participate by giving oral or poster presentations, the latter using the excellent poster display area available at Bates College. The relatively small size and informal atmosphere of the meeting provides an excellent opportunity for all participants, especially younger scientists, to meet and exchange ideas with leading methods developers.

  18. J D Bernal and the genesis of structural biology

    Science.gov (United States)

    Caffrey, Martin

    2007-02-01

    I was invited to participate in this Symposium a month or so before the event. At that time however, I knew little about J D Bernal. I vaguely remembered a brief conversation on the topic over a decade ago with Professor Vittorio Luzzati as we ambled around the gardens at the Palace of Varsailles. Vittorio likely knew Bernal through his friend Rosalind Franklin who worked with Bernal at Birbeck College. But beyond that I knew nothing about the man or his science. And so it was most fortunate that Andrew Brown's book J D Bernal: The Sage of Science appeared in 2005 and I was able to call on it. Indeed, much of the material included in this chapter is based on that source and on Dorothy Hodgkin's biographic memoir of J D Bernal, her postgraduate supervisor. Given that this chapter is to be published in a Physics journal I thought it appropriate to provide some background to the theme of my presentation, structural biology. Accordingly, I will begin with an introduction to proteins, one of structural biology's central characters, and to which Bernal devoted much energy and attention. How the molecular structure of a protein determines its activity and function will then be described. Bernal's major contribution in this area was to X-ray crystallography, the primary method by which a protein's structure is determined. The method, and aspects of its development, will be described. I will also make reference to some of Bernal's additional contributions in related fields. Finally, Vincent Casey, the symposium organizer, asked that I comment on how structural biology might impact on society. I will attempt to address that at the close of my presentation.

  19. J D Bernal and the genesis of structural biology

    International Nuclear Information System (INIS)

    Caffrey, Martin

    2007-01-01

    I was invited to participate in this Symposium a month or so before the event. At that time however, I knew little about J D Bernal. I vaguely remembered a brief conversation on the topic over a decade ago with Professor Vittorio Luzzati as we ambled around the gardens at the Palace of Varsailles. Vittorio likely knew Bernal through his friend Rosalind Franklin who worked with Bernal at Birbeck College. But beyond that I knew nothing about the man or his science. And so it was most fortunate that Andrew Brown's book J D Bernal: The Sage of Science appeared in 2005 and I was able to call on it. Indeed, much of the material included in this chapter is based on that source and on Dorothy Hodgkin's biographic memoir of J D Bernal, her postgraduate supervisor. Given that this chapter is to be published in a Physics journal I thought it appropriate to provide some background to the theme of my presentation, structural biology. Accordingly, I will begin with an introduction to proteins, one of structural biology's central characters, and to which Bernal devoted much energy and attention. How the molecular structure of a protein determines its activity and function will then be described. Bernal's major contribution in this area was to X-ray crystallography, the primary method by which a protein's structure is determined. The method, and aspects of its development, will be described. I will also make reference to some of Bernal's additional contributions in related fields. Finally, Vincent Casey, the symposium organizer, asked that I comment on how structural biology might impact on society. I will attempt to address that at the close of my presentation

  20. Structural Biology in the context of EGEE

    CERN Document Server

    García, D; Carazo, J M; Valverde, J R; Moscicki, J; Muraru, A

    2007-01-01

    Electron microscopy (EM) is a crucial technique, which allows Structural Biology researchers to characterize macromolecular assemblies in distinct functional states. Image processing in three dimensional EM (3D-EM) is used by a flourishing community (exemplarized by the EU funded 3D-EM NoE) and is characterized by voluminous data and large computing requirements, making this a problem well suited for Grid computing and the EGEE infrastructure. There are various steps in the 3D-EM refinement process that may benefit from Grid computing. To start with, large numbers of experimental images need to be averaged. Nowadays, typically tens of thousands of images are used, while future studies may routinely employ millions of images. Our group has been developing Xmipp, a package for single-particle 3D-EM image processing. Using Xmipp, the classification of 91,000 ribosome projections into 4 classes took more than 2500 CPU hours using the resources of the MareNostrum supercomputer at the Barcelona Supercomputing Centr...

  1. Structural Biology for A-Level Students

    Science.gov (United States)

    Philip, Judith

    2013-01-01

    The relationship between the structure and function of proteins is an important area in biochemistry. Pupils studying A-level Biology are introduced to the four levels of protein structure (primary, secondary, tertiary and quaternary) and how these can be used to describe the progressive folding of a chain of amino acid residues to a final,…

  2. Relationship between Sedentary and Active Leisure Participation ...

    African Journals Online (AJOL)

    This study used the Catharsis Theory and the Stimulation Theory to examine the relationship between sedentary leisure participation (watching television (TV), videos or DVDs and computer or video game playing) and active leisure participation (strength sport, recreational sport and team sport) within a sample of 1134 ...

  3. Deciphering complement mechanisms: The contributions of structural biology.

    NARCIS (Netherlands)

    Arlaud, G.J.; Barlow, P.N.; Gaboriaud, C.; Gros, P.; Narayana, S.V.L.

    2007-01-01

    Since the resolution of the first three-dimensional structure of a complement component in 1980, considerable efforts have been put into the investigation of this system through structural biology techniques, resulting in about a hundred structures deposited in the Protein Data Bank by the beginning

  4. Structural relationships and vasorelaxant activity of monoterpenes

    Directory of Open Access Journals (Sweden)

    Cardoso Lima Tamires

    2012-09-01

    Full Text Available Abstract Background and purpose of the study The hypotensive activity of the essential oil of Mentha x villosa and its main constituent, the monoterpene rotundifolone, have been reported. Therefore, our objective was to evaluate the vasorelaxant effect of monoterpenes found in medicinal plants and establish the structure-activity relationship of rotundifolone and its structural analogues on the rat superior mesenteric artery. Methods Contractions of the vessels were induced with 10 μM of phenylephine (Phe in rings with endothelium. During the tonic phase of the contraction, the monoterpenes (10-8 - 10-3, cumulatively were added to the organ bath. The extent of relaxation was expressed as the percentage of Phe-induced contraction. Results The results from the present study showed that both oxygenated terpenes (rotundifolone, (+-limonene epoxide, pulegone epoxide, carvone epoxide, and (+-pulegone and non-oxygenated terpene ((+-limonene exhibit relaxation activity. The absence of an oxygenated molecular structure was not a critical requirement for the molecule to be bioactive. Also it was found that the position of ketone and epoxide groups in the monoterpene structures influence the vasorelaxant potency and efficacy. Major conclusion The results suggest that the presence of functional groups in the chemical structure of rotundifolone is not essential for its vasorelaxant activity.

  5. Trichothecenes: structure-toxic activity relationships.

    Science.gov (United States)

    Wu, Qinghua; Dohnal, Vlastimil; Kuca, Kamil; Yuan, Zonghui

    2013-07-01

    Trichothecenes comprise a large family of structurally related toxins mainly produced by fungi belonging to the genus Fusarium. Among trichothecenes, type A and type B are of the most concern due to their broad and highly toxic nature. In order to address structure-activity relationships (SAR) of trichothecenes, relationships between structural features and biological effects of trichothecene mycotoxins in mammalian systems are summarized in this paper. The double bond between C-9-C-10 and the 12,13-epoxide ring are essential structural features for trichothecene toxicity. Removal of these groups results in a complete loss of toxicity. A hydroxyl group at C-3 enhances trichothecene toxicity, while this activity decreases gradually when C-3 is substituted with either hydrogen or an acetoxy group. The presence of a hydroxyl group at C-4 promotes slightly lower toxicity than an acetoxy group at the same position. The toxicity for type B trichothecenes decreases if the substituent at C-4 is changed from acetoxy to hydroxyl or hydrogen at C-4 position. The presence of hydroxyl and hydrogen groups on C-15 decreases the trichothecene toxicity in comparison with an acetoxy group attached to this carbon. Trichothecenes toxicity increases when a macrocyclic ring exists between the C-4 and C-15. At C-8 position, an oxygenated substitution at C-8 is essential for trichothecene toxicity, indicating a decrease in the toxicity if substituent change from isovaleryloxy through hydrogen to the hydroxyl group. The presence of a second epoxy ring at C-7-C-8 reduces the toxicity, whereas epoxidation at C-9-C-10 of some macrocyclic trichothecenes increases the activity. Conjugated trichothecenes could release their toxic precursors after hydrolysis in animals, and present an additional potential risk. The SAR study of trichothecenes should provide some crucial information for a better understanding of trichothecene chemical and biological properties in food contamination.

  6. Activity relationships for aromatic crown ethers

    International Nuclear Information System (INIS)

    Wilson, Mark James

    1998-01-01

    This thesis involves an investigation of aromatic crown ethers and a study of their binding constants for alkali metals. The study was motivated by the current needs of the semiconductor industry to improve the scavenging of mobile ions from fabricated circuits. A number of aromatic crown ethers have been sulphonated in an attempt to improve their water solubility and cation binding activity. These materials have been extensively studied and their binding activity determined. In collaboration with a molecular modelling study, the effect of ionisable sulphonate groups on the macrocycles' behaviour has been investigated. The broader issue of the effect of substituents in aromatic crown ethers has also been studied with the preparation of a wide range of substituted crown ethers. The cation binding activity of these materials has been found to bear a simple relationship to the electron withdrawing nature of the aromatic substituents. This relationship can be accurately monitored using electronic charge densities from molecular modelling and this rational has been applied to the study of proton ionisable and lariating crown ethers. The incorporation of crown ethers into polyamic acid and polyimide frameworks has also been investigated, where the resulting materials have been found to exhibit unusual cation binding and uptake properties. These results imply that the combination of the crown ethers' macrocycle and adjacent carboxylic acid residues, from the polyamic acids, are conducive to effective cationic binding. NMR measurements, in conjunction with molecular modelling, have been used to explore the geometry changes encountered as the crown ether goes from it's uncomplexed to its complexed state. The energy requirement for these geometry changes has subsequently been used to examine the cation selectivity of these materials. The electronic charge changes associated with the complexation have also been investigated and correlated with the theoretical results. (author)

  7. Databases, Repositories, and Other Data Resources in Structural Biology.

    Science.gov (United States)

    Zheng, Heping; Porebski, Przemyslaw J; Grabowski, Marek; Cooper, David R; Minor, Wladek

    2017-01-01

    Structural biology, like many other areas of modern science, produces an enormous amount of primary, derived, and "meta" data with a high demand on data storage and manipulations. Primary data come from various steps of sample preparation, diffraction experiments, and functional studies. These data are not only used to obtain tangible results, like macromolecular structural models, but also to enrich and guide our analysis and interpretation of various biomedical problems. Herein we define several categories of data resources, (a) Archives, (b) Repositories, (c) Databases, and (d) Advanced Information Systems, that can accommodate primary, derived, or reference data. Data resources may be used either as web portals or internally by structural biology software. To be useful, each resource must be maintained, curated, as well as integrated with other resources. Ideally, the system of interconnected resources should evolve toward comprehensive "hubs", or Advanced Information Systems. Such systems, encompassing the PDB and UniProt, are indispensable not only for structural biology, but for many related fields of science. The categories of data resources described herein are applicable well beyond our usual scientific endeavors.

  8. Brief Report: Activities in Heterosexual Romantic Relationships--Grade Differences and Associations with Relationship Satisfaction

    Science.gov (United States)

    Carlson, Wendy; Rose, Amanda J.

    2012-01-01

    Whereas much research addresses relations of youths' heterosexual romantic relationships with sexual and/or delinquent activities, less attention has been paid to youths' more normative, day-to-day activities with romantic partners. This gap in the literature is problematic given that these activities define the substance of the relationships and…

  9. Data publication with the structural biology data grid supports live analysis

    NARCIS (Netherlands)

    Meyer, Peter A.; Socias, Stephanie; Key, Jason; Ransey, Elizabeth; Tjon, Emily C.; Buschiazzo, Alejandro; Lei, Ming; Botka, Chris; Withrow, James; Neau, David; Rajashankar, Kanagalaghatta; Anderson, Karen S.; Baxter, Richard H.; Blacklow, Stephen C.; Boggon, Titus J.; Bonvin, Alexandre M J J|info:eu-repo/dai/nl/113691238; Borek, Dominika; Brett, Tom J.; Caflisch, Amedeo; Chang, Chung I.; Chazin, Walter J.; Corbett, Kevin D.; Cosgrove, Michael S.; Crosson, Sean; Dhe-Paganon, Sirano; Di Cera, Enrico; Drennan, Catherine L.; Eck, Michael J.; Eichman, Brandt F.; Fan, Qing R.; Ferré-D'Amaré, Adrian R.; Fromme, J. Christopher; Garcia, K. Christopher; Gaudet, Rachelle; Gong, Peng; Harrison, Stephen C.; Heldwein, Ekaterina E.; Jia, Zongchao; Keenan, Robert J.; Kruse, Andrew C.; Kvansakul, Marc; McLellan, Jason S.; Modis, Yorgo; Nam, Yunsun; Otwinowski, Zbyszek; Pai, Emil F.; Pereira, Pedro José Barbosa; Petosa, Carlo; Raman, C. S.; Rapoport, Tom A.; Roll-Mecak, Antonina; Rosen, Michael K.; Rudenko, Gabby; Schlessinger, Joseph; Schwartz, Thomas U.; Shamoo, Yousif; Sondermann, Holger; Tao, Yizhi J.; Tolia, Niraj H.; Tsodikov, Oleg V.; Westover, Kenneth D.; Wu, Hao; Foster, Ian; Fraser, James S.; Maia, Filipe R N C; Gonen, Tamir; Kirchhausen, Tom; Diederichs, Kay; Crosas, Mercé; Sliz, Piotr

    2016-01-01

    Access to experimental X-ray diffraction image data is fundamental for validation and reproduction of macromolecular models and indispensable for development of structural biology processing methods. Here, we established a diffraction data publication and dissemination system, Structural Biology

  10. The JCSG high-throughput structural biology pipeline

    International Nuclear Information System (INIS)

    Elsliger, Marc-André; Deacon, Ashley M.; Godzik, Adam; Lesley, Scott A.; Wooley, John; Wüthrich, Kurt; Wilson, Ian A.

    2010-01-01

    The Joint Center for Structural Genomics high-throughput structural biology pipeline has delivered more than 1000 structures to the community over the past ten years and has made a significant contribution to the overall goal of the NIH Protein Structure Initiative (PSI) of expanding structural coverage of the protein universe. The Joint Center for Structural Genomics high-throughput structural biology pipeline has delivered more than 1000 structures to the community over the past ten years. The JCSG has made a significant contribution to the overall goal of the NIH Protein Structure Initiative (PSI) of expanding structural coverage of the protein universe, as well as making substantial inroads into structural coverage of an entire organism. Targets are processed through an extensive combination of bioinformatics and biophysical analyses to efficiently characterize and optimize each target prior to selection for structure determination. The pipeline uses parallel processing methods at almost every step in the process and can adapt to a wide range of protein targets from bacterial to human. The construction, expansion and optimization of the JCSG gene-to-structure pipeline over the years have resulted in many technological and methodological advances and developments. The vast number of targets and the enormous amounts of associated data processed through the multiple stages of the experimental pipeline required the development of variety of valuable resources that, wherever feasible, have been converted to free-access web-based tools and applications

  11. Transmission electron microscopy in molecular structural biology: A historical survey.

    Science.gov (United States)

    Harris, J Robin

    2015-09-01

    In this personal, historic account of macromolecular transmission electron microscopy (TEM), published data from the 1940s through to recent times is surveyed, within the context of the remarkable progress that has been achieved during this time period. The evolution of present day molecular structural biology is described in relation to the associated biological disciplines. The contribution of numerous electron microscope pioneers to the development of the subject is discussed. The principal techniques for TEM specimen preparation, thin sectioning, metal shadowing, negative staining and plunge-freezing (vitrification) of thin aqueous samples are described, with a selection of published images to emphasise the virtues of each method. The development of digital image analysis and 3D reconstruction is described in detail as applied to electron crystallography and reconstructions from helical structures, 2D membrane crystals as well as single particle 3D reconstruction of icosahedral viruses and macromolecules. The on-going development of new software, algorithms and approaches is highlighted before specific examples of the historical progress of the structural biology of proteins and viruses are presented. Copyright © 2014 Elsevier Inc. All rights reserved.

  12. Relationship between physical activity and obesity in children and adolescents

    DEFF Research Database (Denmark)

    Guerra, S.; Teixeira-Pinto, A.; Ribeiro, J. C.

    2006-01-01

    The purpose of the present study was to analyze the relationship between physical activity (PA) and obesity in Portuguese children and adolescents.......The purpose of the present study was to analyze the relationship between physical activity (PA) and obesity in Portuguese children and adolescents....

  13. Insights into the structural biology of Gaucher disease.

    Science.gov (United States)

    Smith, Laura; Mullin, Stephen; Schapira, Anthony H V

    2017-12-01

    Gaucher disease, the most common lysosomal storage disorder, is caused by mutations in the gene encoding the acid-β-glucosidase lysosomal hydrolase enzyme that cleaves glucocerebroside into glucose and ceramide. Reduced enzyme activity and impaired structural stability arise due to >300 known disease-causing mutations. Several of these mutations have also been associated with an increased risk of Parkinson disease (PD). Since the discovery of the acid-β-glucosidase X-ray structure, there have been major advances in our understanding of the structural properties of the protein. Analysis of specific residues has provided insight into their functional and structural importance and provided insight into the pathogenesis of Gaucher disease and the contribution to PD. Disease-causing mutations are positioned throughout the acid-β-glucosidase structure, with many located far from the active site and thus retaining some enzymatic activity however, thus far no clear relationship between mutation location and disease severity has been established. Here, we review the crystal structure of acid-β-glucosidase, while highlighting important structural aspects of the protein in detail. This review discusses the structural stability of acid-β-glucosidase, which can be altered by pH and glycosylation, and explores the relationship between known Gaucher disease and PD mutations, structural stability and disease severity. Copyright © 2017. Published by Elsevier Inc.

  14. West-Life, Tools for Integrative Structural Biology

    CERN Multimedia

    CERN. Geneva

    2018-01-01

    Structural biology is part of molecular biology focusing on determining structure of macromolecules inside living cells and cell membranes. As macromolecules determines most of the functions of cells the structural knowledge is very useful for further research in metabolism, physiology to application in pharmacology etc. As macromolecules are too small to be observed directly by light microscope, there are other methods used to determine the structure including nuclear magnetic resonance (NMR), X-Ray crystalography, cryo electron microscopy and others. Each method has it's advantages and disadvantages in the terms of availability, sample preparation, resolution. West-Life project has ambition to facilitate integrative approach using multiple techniques mentioned above. As there are already lot of software tools to process data produced by the techniques above, the challenge is to integrate them together in a way they can be used by experts in one technique but not experts in other techniques. One product ...

  15. Neutron scattering applications in structural biology: now and the future

    Energy Technology Data Exchange (ETDEWEB)

    Trewhella, J [Los Alamos National Lab., NM (United States)

    1996-05-01

    Neutrons have an important role to play in structural biology. Neutron crystallography, small-angle neutron scattering and inelastic neutron scattering techniques all contribute unique information on biomolecular structures. In particular, solution scattering techniques give critical information on the conformations and dispositions of the components of complex assemblies under a wide variety of relevant conditions. The power of these methods is demonstrated here by studies of protein/DNA complexes, and Ca{sup 2+}-binding proteins complexed with their regulatory targets. In addition, we demonstrate the utility of a new structural approach using neutron resonance scattering. The impact of biological neutron scattering to date has been constrained principally by the available fluxes at neutron sources and the true potential of these approaches will only be realized with the development of new more powerful neutron sources. (author)

  16. Study of nanoscale structural biology using advanced particle beam microscopy

    Science.gov (United States)

    Boseman, Adam J.

    This work investigates developmental and structural biology at the nanoscale using current advancements in particle beam microscopy. Typically the examination of micro- and nanoscale features is performed using scanning electron microscopy (SEM), but in order to decrease surface charging, and increase resolution, an obscuring conductive layer is applied to the sample surface. As magnification increases, this layer begins to limit the ability to identify nanoscale surface structures. A new technology, Helium Ion Microscopy (HIM), is used to examine uncoated surface structures on the cuticle of wild type and mutant fruit flies. Corneal nanostructures observed with HIM are further investigated by FIB/SEM to provide detailed three dimensional information about internal events occurring during early structural development. These techniques are also used to reconstruct a mosquito germarium in order to characterize unknown events in early oogenesis. Findings from these studies, and many more like them, will soon unravel many of the mysteries surrounding the world of developmental biology.

  17. Synchrotron radiation and structure biology. From the instrumentation view point

    International Nuclear Information System (INIS)

    Sakabe, N.

    1996-01-01

    Structure Biology is based on a three dimensional macromolecule structures, the most of which are studied by x-ray crystal structure analysis. Synchrotron radiation X-rays are quite strong, tunable, very parallel and pico-second order bunch and are very suitable for diffraction data collection of macromolecular crystals. To collect accurate data at high resolution from large unit cell protein crystals using SR, we made screenless large Weissenberg cameras with imaging plates at the PF. 146 research projects using this data collection system were running in 1995. They include 51 projects from 11 overseas countries. Recently we have developed user-friendly type Weissenberg camera for the structure biology project of TARA (Tsukuba Advanced Research Alliance), and installed it at BL6B of the PF. Cylindrical cassette radius of this new camera is 575.7mm and two large format (400x800mm) imaging plates (IP) can be fixed into the cassette by suction from back side. However, the system is not automatic and manual tasks to be performed are heavy. Therefore an automation of the system is very urgent to maintain accuracy and resolution. We are now developing a high accuracy, high resolution and high speed automated data collection system. This fully automated system consists of a camera, an IP reader equipped with 8 reading heads, an IP eraser, and a cassette transportation mechanism. In the new system, one imaging plate is fixed inside of a movable cylindrical cassette. The cassette presenting 16 rectangular holes, direct beam injection of i.e. 1.0A X-rays would produce 8 images of data at 2.6A resolutions. As 2 cassettes can be used simultaneously on the cassette transportation system, one cassette is being read while the other one is being exposed, therefore completely removing the reading bottleneck problem. This system therefore permits to use the radiation with the maximum of efficiency, and reduce the manpower necessary for data recording. (author)

  18. Is Sexual Activity During Adolescence Good for Future Romantic Relationships?

    Science.gov (United States)

    Shulman, Shmuel; Seiffge-Krenke, Inge; Walsh, Sophie D

    2017-09-01

    Past research has consistently shown that romantic experiences during adolescence affect the nature and quality of romantic relationships during emerging adulthood. However, less is known about the role of adolescent sexual experiences in future sexual and romantic relationships. The current study examined the impact of different forms of sexual activity at age 16 (within a romantic relationship or casual encounters) on the nature and quality of sexual experiences in romantic relationships at age 23. One hundred and forty four (59.7% females) 16 year olds reported on their sexual activity within a romantic relationship or sexual encounters. In addition they reported on the quality of relationships they were involved in and their tendency to suppress emotions (included as an aspect of personality). At age 23 they reported on their romantic and sexual experiences during the past 2 years (number of short lived relationships, numbers of friends with benefits, casual sex encounters) and the quality of their romantic relationships (the duration of their longest relationship, partner support and feelings of certainty in the relationships). Findings showed that the tendency to suppress emotions was associated with lower likelihood to engage in casual sex at age 23. However, greater sexual experience in casual encounters during adolescence was consistently longitudinally associated with different forms of casual sexual encounters and short romantic involvements above and beyond the contribution of personality. In contrast, sexual activity within a romantic relationship predicted only a few indices of the quality of romantic involvement at age 23. The distinctive role of casual sexual activity and sexual activity within a romantic relationship for future sexual and romantic activities is discussed.

  19. The relationship between chitotriosidase activity and tuberculosis.

    Science.gov (United States)

    Chen, M; Deng, J; Li, W; Su, C; Xia, Y; Wang, M; Li, X; Abuaku, B K; Tan, H; Wen, S W

    2015-11-01

    Chitotriosidase, secreted by activated macrophages, is a biomarker of activated macrophages. In this study, we explored whether chitotriosidase could be adopted as a biomarker to evaluate the curative effect on tuberculosis (TB). Five counties were randomly selected out of 122 counties/cities/districts in Hunan Province, China. Our cases were all TB patients who were newly diagnosed or had been receiving treatment at the Centers for Disease Control (CDCs) of these five counties between April and August in 2009. Healthy controls were selected from a community health facility in the Kaifu district of Changsha City after frequency-matching of gender and age with the cases. Chitotriosidase activity was evaluated by a fluorometric assay. Categorical variables were analysed with the χ 2 test. Measurement data in multiple groups were tested with analysis of variance and least significant difference (LSD). Correlation between chitotriosidase activity and the degree of radiological extent (DRE) was examined by Spearman's rank correlation test. The average chitotriosidase activity levels of new TB cases, TB cases with different periods of treatment (6 months) and the control group were 54·47, 34·77, 21·54, 12·73 and 10·53 nmol/h.ml, respectively. Chitotriosidase activity in TB patients declined along with the continuity of treatment. The chitotriosidase activity of both smear-positive and the smear-negative pulmonary TB patients decreased after 6 months' treatment to normal levels (P activity was positively correlated with DRE (r = 0·607, P < 0·001). Our results indicate that chitotriosidase might be a marker of TB treatment effects. However, further follow-up study of TB patients is needed in the future.

  20. Structure-activity relationships of bumetanide derivatives

    DEFF Research Database (Denmark)

    Pedersen, Kasper Lykke; Töllner, Kathrin; Römermann, Kerstin

    2015-01-01

    of diuretics such as bumetanide. Bumetanide was discovered by screening ∼5000 3-amino-5-sulfamoylbenzoic acid derivatives, long before NKCC2 was identified in the kidney. Therefore, structure-activity studies on effects of bumetanide derivatives on NKCC2 are not available. EXPERIMENTAL APPROACH: In this study......, the effect of a series of diuretically active bumetanide derivatives was investigated on human NKCC2 variant A (hNKCC2A) expressed in Xenopus laevis oocytes. KEY RESULTS: Bumetanide blocked hNKCC2A transport with an IC50 of 4 μM. There was good correlation between the diuretic potency of bumetanide and its...... of the structural requirements that determine relative potency of loop diuretics on human NKCC2 splice variants, and may lead to the discovery of novel high-ceiling diuretics....

  1. The Relationship between Physical Activity and Productivity

    Science.gov (United States)

    1984-04-01

    had heart disease when they began running, and some denied the warning symptoms . Two Seattle studies also show that "vigorous exercise protects...MBA degree from Samford University completed in 1981. He has a wife, Celia , and a daughter Stephanie, age 10. v TABLE OF CONTENTS Preface...occupational setting. The literature also strongly indicates that physical activity reduces the risk of heart disease and illness and injury. These

  2. Social Relationships, Leisure Activity, and Health in Older Adults

    Science.gov (United States)

    Chang, Po-Ju; Wray, Linda; Lin, Yeqiang

    2015-01-01

    Objective Although the link between enhanced social relationships and better health has generally been well established, few studies have examined the role of leisure activity in this link. This study examined how leisure influences the link between social relationships and health in older age. Methods Using data from the 2006 and 2010 waves of the nationally representative U.S. Health and Retirement Study and structural equation modelling analyses, we examined data on 2,965 older participants to determine if leisure activities mediated the link between social relationships and health in 2010, controlling for race, education level, and health in 2006. Results The results demonstrated that leisure activities mediate the link between social relationships and health in these age groups. Perceptions of positive social relationships were associated with greater involvement in leisure activities, and greater involvement in leisure activities was associated with better health in older age. Discussion & Conclusions The contribution of leisure to health in these age groups is receiving increasing attention, and the results of this study add to the literature on this topic, by identifying the mediating effect of leisure activity on the link between social relationships and health. Future studies aimed at increasing leisure activity may contribute to improved health outcomes in older adults. PMID:24884905

  3. Social relationships, leisure activity, and health in older adults.

    Science.gov (United States)

    Chang, Po-Ju; Wray, Linda; Lin, Yeqiang

    2014-06-01

    Although the link between enhanced social relationships and better health has generally been well established, few studies have examined the role of leisure activity in this link. This study examined how leisure influences the link between social relationships and health in older age. Using data from the 2006 and 2010 waves of the nationally representative U.S. Health and Retirement Study and structural equation modeling analyses, we examined data on 2,965 older participants to determine if leisure activities mediated the link between social relationships and health in 2010, controlling for race, education level, and health in 2006. The results demonstrated that leisure activities mediate the link between social relationships and health in these age groups. Perceptions of positive social relationships were associated with greater involvement in leisure activities, and greater involvement in leisure activities was associated with better health in older age. The contribution of leisure to health in these age groups is receiving increasing attention, and the results of this study add to the literature on this topic, by identifying the mediating effect of leisure activity on the link between social relationships and health. Future studies aimed at increasing leisure activity may contribute to improved health outcomes in older adults. PsycINFO Database Record (c) 2014 APA, all rights reserved.

  4. From crystallography to structural biology, a century of discoveries

    Directory of Open Access Journals (Sweden)

    Montoya, Guillermo

    2015-04-01

    Full Text Available From crystallography, the technique mostly used to study the structure of matter, the field mutated into structural biology, has mutated in life sciences into structural biology, which has been developed as an essential and rather successful area of research to fully understand the workings of cellular pathways. The application of physical approaches to biological systems has been crucial to comprehend the structure and function of the biological components of living organisms. In this assay the author walks the reader through the last century, which has witnessed how this life sciences research area was born and moved towards larger assemblies in the core of crucial biological problems. The influence of research in physics, biochemistry and molecular biology has been key in the successes and large body of seminal results obtained by structural biologists. The author proposes that the future of this area implies the integration of its results at the cellular level apart of using more quantitative approaches to describe biological processes.La cristalografía, la técnica más ampliamente usada para estudiar la estructura de la materia, ha evolucionado en las ciencias de la vida hacia la biología estructural, una exitosa área de investigación encaminada a comprender el funcionamiento de los procesos celulares. La aplicación de aproximaciones físicas a sistemas biológicos es clave para entender la estructura y funcionamiento de los componentes de los organismos. En este artículo el autor ofrece al lector un paseo por la evolución de esta área de conocimiento durante el siglo XX, desde su nacimiento hasta el análisis de grandes complejos macromoleculares, protagonistas importantes en diversos procesos biológicos. La influencia de investigaciones en física, bioquímica y biología molecular ha sido clave para los numerosos éxitos alcanzados por biólogos estructurales. El autor sostiene que el futuro de esta disciplina pasa por la

  5. Quantitative Structure-Activity Relationship Analysis of the ...

    African Journals Online (AJOL)

    Erah

    Quantitative Structure-Activity Relationship Analysis of the Anticonvulsant ... Two types of molecular descriptors, including the 2D autocorrelation ..... It is based on the simulation of natural .... clustering anticonvulsant, antidepressant, and.

  6. The Ghosts of Acetylcholine : structure-activity relationships of ...

    African Journals Online (AJOL)

    The Ghosts of Acetylcholine : structure-activity relationships of muscle relaxants : registrar communication. ... AJOL African Journals Online. HOW TO USE AJOL... for Researchers · for Librarians · for Authors · FAQ's · More about AJOL · AJOL's ...

  7. Human Embryonic Kidney 293 Cells: A Vehicle for Biopharmaceutical Manufacturing, Structural Biology, and Electrophysiology.

    Science.gov (United States)

    Hu, Jianwen; Han, Jizhong; Li, Haoran; Zhang, Xian; Liu, Lan Lan; Chen, Fei; Zeng, Bin

    2018-01-01

    Mammalian cells, e.g., CHO, BHK, HEK293, HT-1080, and NS0 cells, represent important manufacturing platforms in bioengineering. They are widely used for the production of recombinant therapeutic proteins, vaccines, anticancer agents, and other clinically relevant drugs. HEK293 (human embryonic kidney 293) cells and their derived cell lines provide an attractive heterologous system for the development of recombinant proteins or adenovirus productions, not least due to their human-like posttranslational modification of protein molecules to provide the desired biological activity. Secondly, they also exhibit high transfection efficiency yielding high-quality recombinant proteins. They are easy to maintain and express with high fidelity membrane proteins, such as ion channels and transporters, and thus are attractive for structural biology and electrophysiology studies. In this article, we review the literature on HEK293 cells regarding their origins but also stress their advancements into the different cell lines engineered and discuss some significant aspects which make them versatile systems for biopharmaceutical manufacturing, drug screening, structural biology research, and electrophysiology applications. © 2018 S. Karger AG, Basel.

  8. Relationships between hippocampal activity and breathing patterns

    DEFF Research Database (Denmark)

    Harper, R M; Poe, G R; Rector, D M

    1998-01-01

    Single cell discharge, EEG activity, and optical changes accompanying alterations in breathing patterns, as well as the knowledge that respiratory musculature is heavily involved in movement and other behavioral acts, implicate hippocampal regions in some aspects of breathing control. The control...... is unlikely to reside in oscillatory breathing movements, because such patterns emerge in preparations retaining only the medulla (and perhaps only the spinal cord). However, momentary changes in breathing patterns induced by affect, startle, whole-body movement changes, or compensatory ventilatory changes...... of hippocampal contributions to breathing control should be viewed in the context that significant interactions exist between blood pressure changes and ventilation, and that modest breathing challenges, such as exposure to hypercapnia or to increased resistive loads, bring into action a vast array of brain...

  9. Overcoming bottlenecks in the membrane protein structural biology pipeline.

    Science.gov (United States)

    Hardy, David; Bill, Roslyn M; Jawhari, Anass; Rothnie, Alice J

    2016-06-15

    Membrane proteins account for a third of the eukaryotic proteome, but are greatly under-represented in the Protein Data Bank. Unfortunately, recent technological advances in X-ray crystallography and EM cannot account for the poor solubility and stability of membrane protein samples. A limitation of conventional detergent-based methods is that detergent molecules destabilize membrane proteins, leading to their aggregation. The use of orthologues, mutants and fusion tags has helped improve protein stability, but at the expense of not working with the sequence of interest. Novel detergents such as glucose neopentyl glycol (GNG), maltose neopentyl glycol (MNG) and calixarene-based detergents can improve protein stability without compromising their solubilizing properties. Styrene maleic acid lipid particles (SMALPs) focus on retaining the native lipid bilayer of a membrane protein during purification and biophysical analysis. Overcoming bottlenecks in the membrane protein structural biology pipeline, primarily by maintaining protein stability, will facilitate the elucidation of many more membrane protein structures in the near future. © 2016 The Author(s). published by Portland Press Limited on behalf of the Biochemical Society.

  10. Data acquisition and analysis at the Structural Biology Center

    International Nuclear Information System (INIS)

    Westbrook, M.L.; Coleman, T.A.; Daly, R.T.; Pflugrath, J.W.

    1996-01-01

    The Structural Biology Center (SBC), a national user facility for macromolecular crystallography located at Argonne National Laboratory's Advanced Photon Source, is currently being built and commissioned. SBC facilities include a bending-magnet beamline, an insertion-device beamline, laboratory and office space adjacent to the beamlines, and associated instrumentation, experimental apparatus, and facilities. SBC technical facilities will support anomalous dispersion phasing experiments, data collection from microcrystals, data collection from crystals with large molecular structures and rapid data collection from multiple related crystal structures for protein engineering and drug design. The SBC Computing Systems and Software Engineering Group is tasked with developing the SBC Control System, which includes computing systems, network, and software. The emphasis of SBC Control System development has been to provide efficient and convenient beamline control, data acquisition, and data analysis for maximal facility and experimenter productivity. This paper describes the SBC Control System development, specifically data acquisition and analysis at the SBC, and the development methods used to meet this goal

  11. Recent progress in structural biology: lessons from our research history.

    Science.gov (United States)

    Nitta, Ryo; Imasaki, Tsuyoshi; Nitta, Eriko

    2018-05-16

    The recent 'resolution revolution' in structural analyses of cryo-electron microscopy (cryo-EM) has drastically changed the research strategy for structural biology. In addition to X-ray crystallography and nuclear magnetic resonance spectroscopy, cryo-EM has achieved the structural analysis of biological molecules at near-atomic resolution, resulting in the Nobel Prize in Chemistry 2017. The effect of this revolution has spread within the biology and medical science fields affecting everything from basic research to pharmaceutical development by visualizing atomic structure. As we have used cryo-EM as well as X-ray crystallography since 2000 to elucidate the molecular mechanisms of the fundamental phenomena in the cell, here we review our research history and summarize our findings. In the first half of the review, we describe the structural mechanisms of microtubule-based motility of molecular motor kinesin by using a joint cryo-EM and X-ray crystallography method. In the latter half, we summarize our structural studies on transcriptional regulation by X-ray crystallography of in vitro reconstitution of a multi-protein complex.

  12. The Relationship Between Neck Pain and Physical Activity

    OpenAIRE

    Cheung, Janice; Kajaks, Tara; MacDermid, Joy C.

    2013-01-01

    Neck pain is a significant societal burden due to its high prevalence and healthcare costs. While physical activity can help to manage other forms of chronic musculoskeletal pain, little data exists on the relationship between physical activity and neck pain. The purpose of this study was to compare physical activity levels between individuals with neck pain and healthy controls, and then to relate disability, fear of movement, and pain sensitivity measures to physical activity levels in each...

  13. Relationship of physical activity to fundamental movement skills among adolescents.

    Science.gov (United States)

    Okely, A D; Booth, M L; Patterson, J W

    2001-11-01

    To determine the relationship of participation in organized and nonorganized physical activity with fundamental movement skills among adolescents. Male and female children in Grade 8 (mean age, 13.3 yr) and Grade 10 (mean age, 15.3 yr) were assessed on six fundamental movement skills (run, vertical jump, catch, overhand throw, forehand strike, and kick). Physical activity was assessed using a self-report recall measure where students reported the type, duration, and frequency of participation in organized physical activity and nonorganized physical activity during a usual week. Multiple regression analysis indicated that fundamental movement skills significantly predicted time in organized physical activity, although the percentage of variance it could explain was small. This prediction was stronger for girls than for boys. Multiple regression analysis showed no relationship between time in nonorganized physical activity and fundamental movement skills. Fundamental movement skills are significantly associated with adolescents' participation in organized physical activity, but predict only a small portion of it.

  14. Physical activity measurement in older adults: relationships with mental health.

    Science.gov (United States)

    Parker, Sarah J; Strath, Scott J; Swartz, Ann M

    2008-10-01

    This study examined the relationship between physical activity (PA) and mental health among older adults as measured by objective and subjective PA-assessment instruments. Pedometers (PED), accelerometers (ACC), and the Physical Activity Scale for the Elderly (PASE) were administered to measure 1 week of PA among 84 adults age 55-87 (mean = 71) years. General mental health was measured using the Positive and Negative Affect Scale (PANAS) and the Satisfaction With Life Scale (SWL). Linear regressions revealed that PA estimated by PED significantly predicted 18.1%, 8.3%, and 12.3% of variance in SWL and positive and negative affect, respectively, whereas PA estimated by the PASE did not predict any mental health variables. Results from ACC data were mixed. Hotelling-William tests between correlation coefficients revealed that the relationship between PED and SWL was significantly stronger than the relationship between PASE and SWL. Relationships between PA and mental health might depend on the PA measure used.

  15. The relationship between neck pain and physical activity.

    Science.gov (United States)

    Cheung, Janice; Kajaks, Tara; Macdermid, Joy C

    2013-01-01

    Neck pain is a significant societal burden due to its high prevalence and healthcare costs. While physical activity can help to manage other forms of chronic musculoskeletal pain, little data exists on the relationship between physical activity and neck pain. The purpose of this study was to compare physical activity levels between individuals with neck pain and healthy controls, and then to relate disability, fear of movement, and pain sensitivity measures to physical activity levels in each of the two participant groups. 21 participants were recruited for each of the two participant groups (n = 42). Data collection included the use of the Neck Disability Index, the Tampa Scale for Kinesiophobia, electrocutaneous (Neurometer® CPT) and pressure stimulation (JTech algometer) for quantitative sensory testing, and 5 days of subjective (Rapid Assessment of Physical Activity) and objective (BioTrainer II) measurements of physical activity. Analysis of Variance and Pearson's Correlation were used to determine if differences and relationships exist between dependent variables both within and between groups. The results show that individuals with mild neck pain and healthy controls do not differ in subjectively and objectively measured physical activity. While participants with neck pain reported higher neck disability and fear of movement, these factors did not significantly relate to physical activity levels. Perceived activity level was related to pain threshold and tolerance at local neck muscles sites (C2 paraspinal muscle and upper trapezius muscle), whereas measured activity was related to generalized pain sensitivity, as measured at the tibialis anterior muscle site.

  16. Relationship model and supporting activities of JIT, TQM and TPM

    Directory of Open Access Journals (Sweden)

    Nuttapon SaeTong

    2011-02-01

    Full Text Available This paper gives a relationship model and supporting activities of Just-in-time (JIT, Total Quality Management (TQM,and Total Productive Maintenance (TPM. By reviewing the concepts, 5S, Kaizen, preventive maintenance, Kanban, visualcontrol, Poka-Yoke, and Quality Control tools are the main supporting activities. Based on the analysis, 5S, preventive maintenance,and Kaizen are the foundation of the three concepts. QC tools are required activities for implementing TQM, whereasPoka-Yoke and visual control are necessary activities for implementing TPM. After successfully implementing TQM andTPM, Kanban is needed for JIT.

  17. 3-alkyl fentanyl analogues: Structure-activity-relationship study

    OpenAIRE

    Vučković, Sonja; Savić-Vujović, Katarina; Srebro, Dragana; Ivanović, Milovan; Došen-Mićović, Ljiljana; Stojanović, Radan; Prostran, Milica

    2012-01-01

    Introduction. Fentanyl belongs to 4-anilidopiperidine class of synthetic opioid analgesics. It is characterized by high potency, rapid onset and short duration of action. A large number of fentanyl analogues have been synthesized so far, both to establish the structure-activity-relationship (SAR) and to find novel, clinically useful analgesic drugs. Objective. In this study, newly synthesized 3-alkyl fentanyl analogues were examined for analgesic activity and compared with fentanyl. Methods. ...

  18. Glycosaminoglycans analogues from marine invertebrates: structure, biological effects and potential as new therapeutics.

    Directory of Open Access Journals (Sweden)

    Mauro Sergio Pavao

    2014-09-01

    Full Text Available In this review, several glycosaminoglycan analogs obtained from different marine invertebrate are reported. The structure, biological activity and mechanism of action of these unique molecules are detailed reviewed and exemplified by experiments in vitro and in vivo. Among the glycans studied are low-sulfated heparin-like polymers from ascidians, containing significant anticoagulant activity and no bleeding effect; dermatan sulfates with significant neurite outgrowth promoting activity and anti-P-selectin from ascidians, and a unique fucosylated chondroitin sulfate from sea cucumbers, possessing anticoagulant activity after oral administration and high anti P- and L-selectin activities. The therapeutic value and safety of these invertebrate glycans have been extensively proved by several experimental animal models of diseases, including thrombosis, inflammation and metastasis. These invertebrate glycans can be obtained in high concentrations from marine organisms that have been used as a food source for decades, and usually obtained from marine farms in sufficient quantities to be used as starting material for new therapeutics.

  19. Thermal-nonthermal relationships in active galactic nuclei

    International Nuclear Information System (INIS)

    Waard, G.J. de.

    1986-01-01

    This dissertation reports on optical and radio observations of active galactic nuclei, selected on the basis of the presence of dominant narrow (narrow line radio galaxies, Seyfert II galaxies, QSOs) and/or broad (broad line radio galaxies, Seyfert I galaxies, QSOs) optical emission lines in their spectra. Special attention is drawn to possible relationships and physical links between the two regimes responsible for the optical (thermal) and radio (non-thermal) emission. Several projects, each studying such relationships on different angular (and thus linear) scales and at different observational frequencies were conceived with a variety of detection devices. (Auth.)

  20. Structural biology of starch-degrading enzymes and their regulation

    DEFF Research Database (Denmark)

    Møller, Marie Sofie; Svensson, Birte

    2016-01-01

    disproportionating enzyme and a self-stabilised conformation of amylose accommodated in the active site of plant α-glucosidase. Important inhibitor complexes include a flavonol glycoside, montbretin A, binding at the active site of human pancreatic α-amylase and barley limit dextrinase inhibitor binding...

  1. Structure-activity relationship of crustacean peptide hormones.

    Science.gov (United States)

    Katayama, Hidekazu

    2016-01-01

    In crustaceans, various physiological events, such as molting, vitellogenesis, and sex differentiation, are regulated by peptide hormones. To understanding the functional sites of these hormones, many structure-activity relationship (SAR) studies have been published. In this review, the author focuses the SAR of crustacean hyperglycemic hormone-family peptides and androgenic gland hormone and describes the detailed results of our and other research groups. The future perspectives will be also discussed.

  2. Structure and Structure-activity Relationship of Functional Organic Molecules

    Institute of Scientific and Technical Information of China (English)

    2011-01-01

    @@ Research theme The group is made up of junior scientists from the State Key Laboratory of Elemento-organic Chemistry, Nankai University.The scientists focus their studis on the structure and structure-activity relationship of functional organic molecules not only because it has been the basis of their research, but also because the functional study of organic compounds is now a major scientific issue for organic chemists around the world.

  3. Structure-activity relationship studies of citalopram derivatives

    DEFF Research Database (Denmark)

    Larsen, M Andreas B; Plenge, Per; Andersen, Jacob

    2016-01-01

    towards the S2 site. EXPERIMENTAL APPROACH: We performed a systematic structure-activity relationship study based on the scaffold of citalopram and the structurally closely related congener, talopram, that shows low-affinity S1 binding in SERT. The role of the four chemical substituents, which distinguish...... citalopram from talopram in conferring selectivity towards the S1 and S2 site, respectively, was assessed by determining the binding of 14 citalopram/talopram analogous to the S1 and S2 binding sites in SERT using membranes of COS7 cells transiently expressing SERT. KEY RESULTS: The structure-activity...

  4. SPring-8 Structural Biology Beamlines / Current Status of Public Beamlines for Protein Crystallography at SPring-8

    International Nuclear Information System (INIS)

    Kawamoto, Masahide; Hasegawa, Kazuya; Shimizu, Nobutaka; Sakai, Hisanobu; Shimizu, Tetsuya; Nisawa, Atsushi; Yamamoto, Masaki

    2007-01-01

    SPring-8 has 2 protein crystallography beamlines for public use, BL38B1 (Structural Biology III) and BL41XU (Structural Biology I). The BL38B1 is a bending magnet beamline for routine data collection, and the BL41XU is an undulator beamline specially customized for micro beam and ultra-high resolutional experiment. The designs and the performances of each beamline are presented

  5. Physical activity and healthy diet: determinants and implicit relationship.

    Science.gov (United States)

    Tavares, Aida Isabel

    2014-06-01

    People who decide to lose weight by dieting often do so without participating in any associated physical activity. Although some people who participate in sports are unconcerned about their diet, it is generally believed that people who exercise tend to eat a healthy diet and those who do not exercise eat a less healthy diet. There is no clear relationship between the decisions regarding participation in physical activity and eating a healthy diet when choices are taken freely and not influenced by policy factors promoting healthy behaviour. However, these decisions may reveal some common explanatory factors and an implicit link. As such the aim of this study was to identify the common explanatory factors and investigate the existence of an implicit relationship. Econometric estimate - bivariate probit estimation. Using data from the Portuguese National Health Survey, a bivariate probit was undertaken for decisions regarding participation in physical activity and eating a healthy diet. The correlation between the residuals gives information on the implicit relationship between the healthy choices. Common explanatory factors were found between the decisions to eat healthy snacks and participate in physical activity, such as being married. However, holding voluntary private health insurance, smoking, getting older, living alone and unemployment were found to dissuade people from making healthy choices. Positive correlation was found between the residuals of the probit estimations, indicating that other unmeasurable variables have a similar influence on both decisions, such as peer pressure, cultural values, fashion, advertising and risk aversion. Further research is needed to improve understanding of decision making related to participation in physical activity and eating a healthy diet. This will facilitate the design of policies that will make a greater contribution to healthy lifestyles. Copyright © 2014 The Royal Society for Public Health. Published by Elsevier

  6. Relationship between electronic structure and radioprotective activity of some indazoles

    International Nuclear Information System (INIS)

    Sokolov, Yu.A.

    2000-01-01

    The quantum-chemical study of electronic structure of 29 indasoles with complete optimization of geometry and search of quantitative link between the established characteristics and radioprotective activity (RPA) was carried out through the MNDO method with application of multiple linear and nonlinear regression analysis and the basic component method. The equations of correlation relationship between the RPA and electronic characteristics are presented. 10 indasole structures, the forecasted RPA values whereof (survival rate, %) equal 50% and above, are selected. The statistic significance of the obtained correlation equations and their regression coefficients make it possible to conclude, that the established relationships are not accidental and are prospective for forecasting RPA of other close compounds of the indasole series [ru

  7. Toxin studies using an integrated biophysical and structural biology approach.

    Energy Technology Data Exchange (ETDEWEB)

    Last, Julie A.; Schroeder, Anne E.; Slade, Andrea Lynn; Sasaki, Darryl Yoshio; Yip, Christopher M. (University of Toronto, Toronto, Ontario, Canada); Schoeniger, Joseph S. (Sandia National Laboratories, Livermore, CA)

    2005-03-01

    Clostridial neurotoxins, such as botulinum and tetanus, are generally thought to invade neural cells through a process of high affinity binding mediated by gangliosides, internalization via endosome formation, and subsequent membrane penetration of the catalytic domain activated by a pH drop in the endosome. This surface recognition and internalization process is still not well understood with regard to what specific membrane features the toxins target, the intermolecular interactions between bound toxins, and the molecular conformational changes that occur as a result of pH lowering. In an effort to elucidate the mechanism of tetanus toxin binding and permeation through the membrane a simple yet representative model was developed that consisted of the ganglioside G{sub tlb} incorporated in a bilayer of cholesterol and DPPC (dipalmitoylphosphatidyl choline). The bilayers were stable over time yet sensitive towards the binding and activity of whole toxin. A liposome leakage study at constant pH as well as with a pH gradient, to mimic the processes of the endosome, was used to elucidate the effect of pH on the toxin's membrane binding and permeation capability. Topographic imaging of the membrane surface, via in situ tapping mode AFM, provided nanoscale characterization of the toxin's binding location and pore formation activity.

  8. Spatial relationship between climatologies and changes in global vegetation activity.

    Science.gov (United States)

    de Jong, Rogier; Schaepman, Michael E; Furrer, Reinhard; de Bruin, Sytze; Verburg, Peter H

    2013-06-01

    Vegetation forms a main component of the terrestrial biosphere and plays a crucial role in land-cover and climate-related studies. Activity of vegetation systems is commonly quantified using remotely sensed vegetation indices (VI). Extensive reports on temporal trends over the past decades in time series of such indices can be found in literature. However, little remains known about the processes underlying these changes at large spatial scales. In this study, we aimed at quantifying the spatial relationship between changes in potential climatic growth constraints (i.e. temperature, precipitation and incident solar radiation) and changes in vegetation activity (1982-2008). We demonstrate an additive spatial model with 0.5° resolution, consisting of a regression component representing climate-associated effects and a spatially correlated field representing the combined influence of other factors, including land-use change. Little over 50% of the spatial variance could be attributed to changes in climatologies; conspicuously, many greening trends and browning hotspots in Argentina and Australia. The nonassociated model component may contain large-scale human interventions, feedback mechanisms or natural effects, which were not captured by the climatologies. Browning hotspots in this component were especially found in subequatorial Africa. On the scale of land-cover types, strongest relationships between climatologies and vegetation activity were found in forests, including indications for browning under warming conditions (analogous to the divergence issue discussed in dendroclimatology). © 2013 Blackwell Publishing Ltd.

  9. Relationship between sleep stages and nocturnal trapezius muscle activity.

    Science.gov (United States)

    Müller, Christian; Nicoletti, Corinne; Omlin, Sarah; Brink, Mark; Läubli, Thomas

    2015-06-01

    Former studies reported a relationship between increased nocturnal low level trapezius muscle activity and neck or shoulder pain but it has not been explored whether trapezius muscle relaxation is related to sleep stages. The goal of the present study was to investigate whether trapezius muscle activity is related to different sleep stages, as measured by polysomnography. Twenty one healthy subjects were measured on four consecutive nights in their homes, whereas the first night served as adaptation night. The measurements included full polysomnography (electroencephalography (EEG), electrooculography (EOG), electromyography (EMG) and electrocardiography (ECG)), as well as surface EMG of the m. trapezius descendens of the dominant arm. Periods with detectable EMG activity of the trapezius muscle lasted on average 1.5% of the length of the nights and only in four nights it lasted longer than 5% of sleeping time. Neither rest time nor the length of periods with higher activity levels of the trapezius muscle did significantly differ between sleep stages. We found no evidence that nocturnal trapezius muscle activity is markedly moderated by the different sleep stages. Thus the results support that EMG measurements of trapezius muscle activity in healthy subjects can be carried out without concurrent polysomnographic recordings. Copyright © 2015 Elsevier Ltd. All rights reserved.

  10. The relationship between ionospheric temperature, electron density and solar activity

    International Nuclear Information System (INIS)

    McDonald, J.N.; Williams, P.J.S.

    1980-01-01

    In studying the F-region of the ionosphere several authors have concluded that the difference between the electron temperature Tsub(e) and the ion temperature Tsub(i) is related to the electron density N. It was later noted that solar activity (S) was involved and an empirical relationship of the following form was established: Tsub(e)-Tsub(i) = A-BN+CS. The present paper extends this work using day-time data over a four year period. The results are given and discussed. A modified form of the empirical relation is proposed. (U.K.)

  11. The International Atomic Energy Agency: activities and relationship with Mexico

    International Nuclear Information System (INIS)

    Abud Osuna, Javier.

    1987-01-01

    Legal and political studies on the activities of the IAEA infer that the pacific uses of nuclear energy become more significant every day in the ambit of international relationships. The studies analyze as a whole relationships among member states. The first part is divided into four chapters, starting with the background and creation of the agency, its structure, statutes, amendments and the performance of its main organisms. It continues to describe mechanisms and programmes carried out, including cooperation agreements between the IAEA and other specialized organizations in the United Nations. It ends up with the IAEA performance resulting from different treaties. The second part examines Mexican norms on nuclear matter as well as relationships between Mexico and the IAEA. It demonstrates that achievements in the Agency have been possible because of the establishment of an international cooperation basis, which avoids duplicity of actions. The conclusions recommend joint efforts from both the developed and the developing countries in the following: a) to imbue public opinion with the goodness of nuclear energy; b) to discourage the construction and operation of nuclear installations; c) to unify national standards on nuclear safety and control; d) to decrease export restrictions, based on safeguards; e) to promote internal nuclear research in Mexico or throught regional integration agreements, with technical assistance and support from the IAEA. (author)

  12. Proceedings of the 182nd basic science seminar (The workshop on neutron structural biology ) 'New frontiers of structural biology advanced by solution scattering'

    International Nuclear Information System (INIS)

    Fujiwara, Satoru

    2001-03-01

    182nd advanced science seminar (the workshop on neutron structural biology) was held in February 9-10, 2000 at Tokai. Thirty-six participants from universities, research institutes, and private companies took part in the workshop, and total of 24 lectures were given. This proceedings collects abstracts, the figures and tables, which the speakers used in their lectures. The proceedings contains two reviews from the point of view of x-ray and neutron scatterings, and six subjects (21 papers) including neutron and x-ray scattering in the era of structure genomics, structural changes detected with solution scattering, a new way in structural biology opened by neutron crystallography and neutron scattering, x-ray sources and detectors, simulation and solution scattering, and neutron sources and detectors. (Kazumata, Y.)

  13. Proceedings of the 182nd basic science seminar (The workshop on neutron structural biology ) 'New frontiers of structural biology advanced by solution scattering'

    Energy Technology Data Exchange (ETDEWEB)

    Fujiwara, Satoru (ed.) [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment

    2001-03-01

    182nd advanced science seminar (the workshop on neutron structural biology) was held in February 9-10, 2000 at Tokai. Thirty-six participants from universities, research institutes, and private companies took part in the workshop, and total of 24 lectures were given. This proceedings collects abstracts, the figures and tables, which the speakers used in their lectures. The proceedings contains two reviews from the point of view of x-ray and neutron scatterings, and six subjects (21 papers) including neutron and x-ray scattering in the era of structure genomics, structural changes detected with solution scattering, a new way in structural biology opened by neutron crystallography and neutron scattering, x-ray sources and detectors, simulation and solution scattering, and neutron sources and detectors. (Kazumata, Y.)

  14. Chemistry and Structure-Activity Relationships of Psychedelics.

    Science.gov (United States)

    Nichols, David E

    2018-01-01

    This chapter will summarize structure-activity relationships (SAR) that are known for the classic serotonergic hallucinogens (aka psychedelics), focusing on the three chemical types: tryptamines, ergolines, and phenethylamines. In the brain, the serotonin 5-HT 2A receptor plays a key role in regulation of cortical function and cognition, and also appears to be the principal target for hallucinogenic/psychedelic drugs such as LSD. It is one of the most extensively studied of the 14 known types of serotonin receptors. Important structural features will be identified for activity and, where possible, those that the psychedelics have in common will be discussed. Because activation of the 5-HT 2A receptor is the principal mechanism of action for psychedelics, compounds with 5-HT 2A agonist activity generally are quickly discarded by the pharmaceutical industry. Thus, most of the research on psychedelics can be related to activation of 5-HT 2A receptors. Therefore, much of the discussion will include not only clinical or anecdotal studies, but also will consider data from animal models as well as a certain amount of molecular pharmacology where it is known.

  15. Relationship between balance and physical activity measured by an activity monitor in elderly COPD patients

    OpenAIRE

    Iwakura, Masahiro; Okura, Kazuki; Shibata, Kazuyuki; Kawagoshi, Atsuyoshi; Sugawara, Keiyu; Takahashi, Hitomi; Shioya, Takanobu

    2016-01-01

    Masahiro Iwakura,1,2 Kazuki Okura,2 Kazuyuki Shibata,1,2 Atsuyoshi Kawagoshi,2 Keiyu Sugawara,2 Hitomi Takahashi,2 Takanobu Shioya1 1Department of Rehabilitation, Akita City Hospital, 2Department of Physical Therapy, Akita University Graduate School of Health Sciences, Akita, Japan Background: Little is known regarding the relationship between balance impairments and physical activity in COPD. There has been no study investigating the relationship between balance and objectively measured ph...

  16. Research data management and libraries: relationships, activities, drivers and influences.

    Directory of Open Access Journals (Sweden)

    Stephen Pinfield

    Full Text Available The management of research data is now a major challenge for research organisations. Vast quantities of born-digital data are being produced in a wide variety of forms at a rapid rate in universities. This paper analyses the contribution of academic libraries to research data management (RDM in the wider institutional context. In particular it: examines the roles and relationships involved in RDM, identifies the main components of an RDM programme, evaluates the major drivers for RDM activities, and analyses the key factors influencing the shape of RDM developments. The study is written from the perspective of library professionals, analysing data from 26 semi-structured interviews of library staff from different UK institutions. This is an early qualitative contribution to the topic complementing existing quantitative and case study approaches. Results show that although libraries are playing a significant role in RDM, there is uncertainty and variation in the relationship with other stakeholders such as IT services and research support offices. Current emphases in RDM programmes are on developments of policies and guidelines, with some early work on technology infrastructures and support services. Drivers for developments include storage, security, quality, compliance, preservation, and sharing with libraries associated most closely with the last three. The paper also highlights a 'jurisdictional' driver in which libraries are claiming a role in this space. A wide range of factors, including governance, resourcing and skills, are identified as influencing ongoing developments. From the analysis, a model is constructed designed to capture the main aspects of an institutional RDM programme. This model helps to clarify the different issues involved in RDM, identifying layers of activity, multiple stakeholders and drivers, and a large number of factors influencing the implementation of any initiative. Institutions may usefully benchmark their

  17. Research data management and libraries: relationships, activities, drivers and influences.

    Science.gov (United States)

    Pinfield, Stephen; Cox, Andrew M; Smith, Jen

    2014-01-01

    The management of research data is now a major challenge for research organisations. Vast quantities of born-digital data are being produced in a wide variety of forms at a rapid rate in universities. This paper analyses the contribution of academic libraries to research data management (RDM) in the wider institutional context. In particular it: examines the roles and relationships involved in RDM, identifies the main components of an RDM programme, evaluates the major drivers for RDM activities, and analyses the key factors influencing the shape of RDM developments. The study is written from the perspective of library professionals, analysing data from 26 semi-structured interviews of library staff from different UK institutions. This is an early qualitative contribution to the topic complementing existing quantitative and case study approaches. Results show that although libraries are playing a significant role in RDM, there is uncertainty and variation in the relationship with other stakeholders such as IT services and research support offices. Current emphases in RDM programmes are on developments of policies and guidelines, with some early work on technology infrastructures and support services. Drivers for developments include storage, security, quality, compliance, preservation, and sharing with libraries associated most closely with the last three. The paper also highlights a 'jurisdictional' driver in which libraries are claiming a role in this space. A wide range of factors, including governance, resourcing and skills, are identified as influencing ongoing developments. From the analysis, a model is constructed designed to capture the main aspects of an institutional RDM programme. This model helps to clarify the different issues involved in RDM, identifying layers of activity, multiple stakeholders and drivers, and a large number of factors influencing the implementation of any initiative. Institutions may usefully benchmark their activities against the

  18. β-Glucans: Relationships between Modification, Conformation and Functional Activities

    Directory of Open Access Journals (Sweden)

    Qiang Wang

    2017-02-01

    Full Text Available β-glucan is a type of polysaccharide which widely exists in bacteria, fungi, algae, and plants, and has been well known for its biological activities such as enhancing immunity, antitumor, antibacterial, antiviral, and wound healing activities. The conformation of β-glucan plays a crucial role on its biological activities. Therefore, β-glucans obtained from different sources, while sharing the same basic structures, often show different bioactivities. The basic structure and inter-molecular forces of polysaccharides can be changed by modification, which leads to the conformational transformation in solution that can directly affect bioactivity. In this review, we will first determine different ways to modify β-glucan molecules including physical methods, chemical methods, and biological methods, and then reveal the relationship of the flexible helix form of the molecule chain and the helix conformation to their bioactivities. Last, we summarize the scientific challenges to modifying β-glucan’s conformation and functional activity, and discuss its potential future development.

  19. Relationship between urban sprawl and physical activity, obesity, and morbidity.

    Science.gov (United States)

    Ewing, Reid; Schmid, Tom; Killingsworth, Richard; Zlot, Amy; Raudenbush, Stephen

    2003-01-01

    To determine the relationship between urban sprawl, health, and health-related behaviors. Cross-sectional analysis using hierarchical modeling to relate characteristics of individuals and places to levels of physical activity, obesity, body mass index (BMI), hypertension, diabetes, and coronary heart disease. U.S. counties (448) and metropolitan areas (83). Adults (n = 206,992) from pooled 1998, 1999, and 2000 Behavioral Risk Factor Surveillance System (BRFSS). Sprawl indices, derived with principal components analysis from census and other data, served as independent variables. Self-reported behavior and health status from BRFSS served as dependent variables. After controlling for demographic and behavioral covariates, the county sprawl index had small but significant associations with minutes walked (p = .004), obesity (p sprawling counties were likely to walk less during leisure time, weigh more, and have greater prevalence of hypertension than residents of compact counties. At the metropolitan level, sprawl was similarly associated with minutes walked (p = .04) but not with the other variables. This ecologic study reveals that urban form could be significantly associated with some forms of physical activity and some health outcomes. More research is needed to refine measures of urban form, improve measures of physical activity, and control for other individual and environmental influences on physical activity, obesity, and related health outcomes.

  20. Evolutionary relationships between miRNA genes and their activity.

    Science.gov (United States)

    Zhu, Yan; Skogerbø, Geir; Ning, Qianqian; Wang, Zhen; Li, Biqing; Yang, Shuang; Sun, Hong; Li, Yixue

    2012-12-22

    The emergence of vertebrates is characterized by a strong increase in miRNA families. MicroRNAs interact broadly with many transcripts, and the evolution of such a system is intriguing. However, evolutionary questions concerning the origin of miRNA genes and their subsequent evolution remain unexplained. In order to systematically understand the evolutionary relationship between miRNAs gene and their function, we classified human known miRNAs into eight groups based on their evolutionary ages estimated by maximum parsimony method. New miRNA genes with new functional sequences accumulated more dynamically in vertebrates than that observed in Drosophila. Different levels of evolutionary selection were observed over miRNA gene sequences with different time of origin. Most genic miRNAs differ from their host genes in time of origin, there is no particular relationship between the age of a miRNA and the age of its host genes, genic miRNAs are mostly younger than the corresponding host genes. MicroRNAs originated over different time-scales are often predicted/verified to target the same or overlapping sets of genes, opening the possibility of substantial functional redundancy among miRNAs of different ages. Higher degree of tissue specificity and lower expression level was found in young miRNAs. Our data showed that compared with protein coding genes, miRNA genes are more dynamic in terms of emergence and decay. Evolution patterns are quite different between miRNAs of different ages. MicroRNAs activity is under tight control with well-regulated expression increased and targeting decreased over time. Our work calls attention to the study of miRNA activity with a consideration of their origin time.

  1. Structure-activity relationships of rosiglitazone for peroxisome proliferator-activated receptor gamma transrepression.

    Science.gov (United States)

    Toyota, Yosuke; Nomura, Sayaka; Makishima, Makoto; Hashimoto, Yuichi; Ishikawa, Minoru

    2017-06-15

    Anti-inflammatory effects of peroxisome proliferator-activated receptor gamma (PPRAγ) ligands are thought to be largely due to PPARγ-mediated transrepression. Thus, transrepression-selective PPARγ ligands without agonistic activity or with only partial agonistic activity should exhibit anti-inflammatory properties with reduced side effects. Here, we investigated the structure-activity relationships (SARs) of PPARγ agonist rosiglitazone, focusing on transrepression activity. Alkenic analogs showed slightly more potent transrepression with reduced efficacy of transactivating agonistic activity. Removal of the alkyl group on the nitrogen atom improved selectivity for transrepression over transactivation. Among the synthesized compounds, 3l exhibited stronger transrepressional activity (IC 50 : 14μM) and weaker agonistic efficacy (11%) than rosiglitazone or pioglitazone. Copyright © 2017 Elsevier Ltd. All rights reserved.

  2. Structural Biology Insight for the Design of Sub-type Selective Aurora Kinase Inhibitors.

    Science.gov (United States)

    Sarvagalla, Sailu; Coumar, Mohane Selvaraj

    2015-01-01

    Aurora kinase A, B and C, are key regulators of mitosis and are over expressed in many of the human cancers, making them an ideal drug target for cancer chemotherapy. Currently, over a dozen of Aurora kinase inhibitors are in various phases of clinical development. The majority of the inhibitors (VX-680/MK-0457, PHA-739358, CYC116, SNS-314, AMG 900, AT-9283, SCH- 1473759, ABT-348, PF-03814735, R-763/AS-703569, KW-2449 and TAK-901) are pan-selective (isoform non-selective) and few are Aurora A (MLN8054, MLN8237, VX-689/MK5108 and ENMD 2076) and Aurora B (AZD1152 and GSK1070916) sub-type selective. Despite the intensive research efforts in the past decade, no Aurora kinase inhibitor has reached the market. Recent evidence suggests that the sub-type selective Aurora kinase A inhibitor could possess advantages over pan-selective Aurora inhibitors, by avoiding Aurora B mediated neutropenia. However, sub-type selective Aurora kinase A inhibitor design is very challenging due to the similarity in the active site among the isoforms. Structural biology and computational aspects pertaining to the design of Aurora kinase inhibitors were analyzed and found that a possible means to develop sub-type selective inhibitor is by targeting Aurora A specific residues (Leu215, Thr217 and Arg220) or Aurora B specific residues (Arg159, Glu161 and Lys164), near the solvent exposed region of the protein. Particularly, a useful strategy for the design of sub-type selective Aurora A inhibitor could be by targeting Thr217 residue as in the case of MLN8054. Further preclinical and clinical studies with the sub-type selective Aurora inhibitors could help bring them to the market for the treatment of cancer.

  3. Antiplasmodial Activity, Cytotoxicity and Structure-Activity Relationship Study of Cyclopeptide Alkaloids

    Directory of Open Access Journals (Sweden)

    Emmy Tuenter

    2017-02-01

    Full Text Available Cyclopeptide alkaloids are polyamidic, macrocyclic compounds, containing a 13-, 14-, or 15-membered ring. The ring system consists of a hydroxystyrylamine moiety, an amino acid, and a β-hydroxy amino acid; attached to the ring is a side chain, comprised of one or two more amino acid moieties. In vitro antiplasmodial activity was shown before for several compounds belonging to this class, and in this paper the antiplasmodial and cytotoxic activities of ten more cyclopeptide alkaloids are reported. Combining these results and the IC50 values that were reported by our group previously, a library consisting of 19 cyclopeptide alkaloids was created. A qualitative SAR (structure-activity relationship study indicated that a 13-membered macrocyclic ring is preferable over a 14-membered one. Furthermore, the presence of a β-hydroxy proline moiety could correlate with higher antiplasmodial activity, and methoxylation (or, to a lesser extent, hydroxylation of the styrylamine moiety could be important for displaying antiplasmodial activity. In addition, QSAR (quantitative structure-activity relationship models were developed, using PLS (partial least squares regression and MLR (multiple linear regression. On the one hand, these models allow for the indication of the most important descriptors (molecular properties responsible for the antiplasmodial activity. Additionally, predictions made for interesting structures did not contradict the expectations raised in the qualitative SAR study.

  4. Relationship between participation in leisure activities and constraints on Taiwanese breastfeeding mothers during leisure activities.

    Science.gov (United States)

    Chow, Hsueh-wen; Dong, Yin-Han

    2013-04-30

    Participation in leisure activities strongly associates with health and well-being. Little research has explored the relationship between participation in leisure activities and constraints on breastfeeding mothers during leisure activities. The purposes of this study are: 1) to investigate constraints on breastfeeding mothers during leisure activities and participation in leisure activities; 2) to investigate the differences between preferences for leisure activities and actual participation by breastfeeding mothers; 3) to segment breastfeeding mothers with similar patterns, using a cluster analysis based on the delineated participation in leisure activities and leisure preferences; 4) to explore any differences between clusters of breastfeeding mothers with respect to socio-demographic characteristics, breastfeeding behaviours and leisure constraints. This study has a cross-sectional design using an online survey conducted among mothers having breastfeeding experiences of more than four months. The questionnaire includes demographic variables, breastfeeding behaviours, preferences for leisure activities participation, and constraints on leisure activities. Collection of data occurred between March and July 2011, producing 415 valid responses for analysis. For breastfeeding mothers, this study identifies constraints on breastfeeding related to leisure activities in addition to the three traditional factors for constraints in the model. This study demonstrates that reports of constraints related to children, family, and nursing environments are the most frequent. Breastfeeding mothers in Taiwan participate regularly in family activities or activities related to their children. Cluster analysis classified breastfeeding mothers into Action and Contemplation groups, and found that mothers within the latter group participate less in leisure activities and experienced more constraints related to breastfeeding. Implications provide a developmental design for public

  5. The relationship between overactive bladder and sexual activity in women

    Directory of Open Access Journals (Sweden)

    Patel Ankur S.

    2006-01-01

    Full Text Available PURPOSE: We assessed the relationships between bladder symptoms, demographic, and medical history variables and sexual dysfunction in women with overactive bladder (OAB disorder. MATERIALS AND METHODS: Seventy-eight women diagnosed with OAB completed self-administered questionnaires related to overall heath status, bladder function, and sexual function. Data were compiled for questionnaire responses, and multivariate logistic regression analyses were performed to determine predictors of sexual dysfunction. RESULTS: Bothersome bladder symptoms were reported by superscript three 60% of the sample. Sixty-percent of the sample was sexually active in the past month. Difficulty with sexual arousal, orgasm, and sexual enjoyment were reported by about 25% of the women. Sexual partner status was the best predictor of sexual arousal, orgasm, and sexual enjoyment. Menopausal status emerged as an important predictor of arousal and sexual enjoyment. CONCLUSION: The majority of women with symptoms of OAB viewed these symptoms as bothersome. However, the extent of symptom bother did not predict aspects of female sexual dysfunction (FSD. Instead, menopausal and partner status emerged as the best predictors of FSD in our sample.

  6. Designing a Quantitative Structure-Activity Relationship for the ...

    Science.gov (United States)

    Toxicokinetic models serve a vital role in risk assessment by bridging the gap between chemical exposure and potentially toxic endpoints. While intrinsic metabolic clearance rates have a strong impact on toxicokinetics, limited data is available for environmentally relevant chemicals including nearly 8000 chemicals tested for in vitro bioactivity in the Tox21 program. To address this gap, a quantitative structure-activity relationship (QSAR) for intrinsic metabolic clearance rate was developed to offer reliable in silico predictions for a diverse array of chemicals. Models were constructed with curated in vitro assay data for both pharmaceutical-like chemicals (ChEMBL database) and environmentally relevant chemicals (ToxCast screening) from human liver microsomes (2176 from ChEMBL) and human hepatocytes (757 from ChEMBL and 332 from ToxCast). Due to variability in the experimental data, a binned approach was utilized to classify metabolic rates. Machine learning algorithms, such as random forest and k-nearest neighbor, were coupled with open source molecular descriptors and fingerprints to provide reasonable estimates of intrinsic metabolic clearance rates. Applicability domains defined the optimal chemical space for predictions, which covered environmental chemicals well. A reduced set of informative descriptors (including relative charge and lipophilicity) and a mixed training set of pharmaceuticals and environmentally relevant chemicals provided the best intr

  7. Structure activity relationships to assess new chemicals under TSCA

    Energy Technology Data Exchange (ETDEWEB)

    Auletta, A.E. [Environmental Protection Agency, Washington, DC (United States)

    1990-12-31

    Under Section 5 of the Toxic Substances Control Act (TSCA), manufacturers must notify the US Environmental Protection Agency (EPA) 90 days before manufacturing, processing, or importing a new chemical substance. This is referred to as a premanufacture notice (PMN). The PMN must contain certain information including chemical identity, production volume, proposed uses, estimates of exposure and release, and any health or environmental test data that are available to the submitter. Because there is no explicit statutory authority that requires testing of new chemicals prior to their entry into the market, most PMNs are submitted with little or no data. As a result, EPA has developed special techniques for hazard assessment of PMN chemicals. These include (1) evaluation of available data on the chemical itself, (2) evaluation of data on analogues of the PMN, or evaluation of data on metabolites or analogues of metabolites of the PMN, (3) use of quantitative structure activity relationships (QSARs), and (4) knowledge and judgement of scientific assessors in the interpretation and integration of the information developed in the course of the assessment. This approach to evaluating potential hazards of new chemicals is used to identify those that are most in need of addition review of further testing. It should not be viewed as a replacement for testing. 4 tabs.

  8. Relationship structure-antioxidant activity of hindered phenolic compounds

    Directory of Open Access Journals (Sweden)

    Weng, X. C.

    2014-12-01

    Full Text Available The relationship between the structure and the antioxidant activity of 21 hindered phenolic compounds was investigated by Rancimat and DPPH· tests. 3-tert-butyl-5-methylbenzene-1,2-diol is the strongest antioxidant in the Rancimat test but not in the DPPH· test because its two hydroxyl groups have very strong steric synergy. 2,6-Ditert-butyl-4-hydroxy-methylphenol exhibits a strong antioxidant activity as 2,6-ditertbutyl- 4-methoxyphenol does in lard. 2,6-Ditert-butyl-4- hydroxy-methylphenol also exhibits stronger activity than 2-tert-butyl-4- methoxyphenol. The methylene of 2,6-ditert-butyl-4-hydroxy-methylphenol can provide a hydrogen atom to active free radicals like a phenolic hydroxyl group does because it is greatly activated by both the aromatic ring and hydroxyl group. Five factors affect the antioxidant activities of the phenolic compounds: how stable the phenolic compound free radicals are after providing hydrogen atoms; how many hy drogen atoms each of the phenolic compounds can provide; how fast the phenolic compounds provide hydrogen atoms; how easily the phenolic compound free radicals can combine with more active free radicals, and whether or not a new antioxidant can form after the phenolic compound provides hydrogen atoms.La relación entre estructura y la actividad antioxidante de 21 compuestos fenólicos con impedimentos estéricos fue investigado mediante ensayos con Rancimat y DPPH·. El 3-terc-butil-5-metilbenceno-1,2-diol es el antioxidante más potente en los ensayos mediante Rancimat pero no mediante ensayos con DPPH·, porque sus dos grupos hidroxilo tienen una fuerte sinergia estérica. El 2,6-Di-terc-butil-4-hidroxi-metil-fenol mostró una actividad antioxidante tan fuerte como el 2,6-di-ter-butil-4-metoxifenol en ensayos con manteca de cerdo. El 2,6-di-terc-butil-4-hidroxi-metilfenol también mostró una actividad más fuerte que el 2-terc-butil-4-metoxifenol. El grupo metileno del 2,6-di-ter-butil-4-hidroxi

  9. Molecular Descriptors Family on Structure Activity Relationships 3. Antituberculotic Activity of some Polyhydroxyxanthones

    Directory of Open Access Journals (Sweden)

    Sorana BOLBOACĂ

    2005-06-01

    Full Text Available The antituberculotic activity of some polyhydroxyxanthones was estimated using the Molecular Descriptors Family on Structure Activity Relationships methodology. From a total number of 298110 real and distinct calculated descriptors, 94843 were significantly different and entered into multiple linear regression analysis. The best performing bi-varied model was obtained by use of all polyhydroxyxanthones. The MDF SAR model was validated splitting the molecules into training and test sets. A correlated correlations analysis was applied in other to compare the MDF SAR models with the previous SAR model. The prediction ability of antituberculotic activity of polyhydroxyxanthones with MDF SAR methodology is sustained by three arguments: leave-one-out procedure, training vs. test procedure, and the correlated correlations analysis. Looking at the bi-varied MDF SAR model, we can conclude that the antituberculotic activity of polyhydroxyxanthones is almost of geometrical nature (99% and is strongly dependent on partial atomic charge and group electronegativity.

  10. The relationship between functional magnetic resonance imaging activation, diffusion tensor imaging, and training effects.

    Science.gov (United States)

    Farrar, Danielle; Budson, Andrew E

    2017-04-01

    While the relationship between diffusion tensor imaging (DTI) measurements and training effects is explored by Voelker et al. (this issue), a cursory discussion of functional magnetic resonance imaging (fMRI) measurements categorizes increased activation with findings of greater white matter integrity. Evidence of the relationship between fMRI activation and white matter integrity is conflicting, as is the relationship between fMRI activation and training effects. An examination of the changes in fMRI activation in response to training is helpful, but the relationship between DTI and fMRI activation, particularly in the context of white matter changes, must be examined further before general conclusions can be drawn.

  11. The Structure-Activity Relationship between Marine Algae Polysaccharides and Anti-Complement Activity

    Science.gov (United States)

    Jin, Weihua; Zhang, Wenjing; Liang, Hongze; Zhang, Quanbin

    2015-01-01

    In this study, 33 different polysaccharides were prepared to investigate the structure-activity relationships between the polysaccharides, mainly from marine algae, and anti-complement activity in the classical pathway. Factors considered included extraction methods, fractionations, molecular weight, molar ratio of galactose to fucose, sulfate, uronic acid (UA) content, linkage, branching, and the type of monosaccharide. It was shown that the larger the molecular weights, the better the activities. The molar ratio of galactose (Gal) to fucose (Fuc) was a positive factor at a concentration lower than 10 µg/mL, while it had no effect at a concentration more than 10 µg/mL. In addition, sulfate was necessary; however, the sulfate content, the sulfate pattern, linkage and branching had no effect at a concentration of more than 10 µg/mL. Moreover, the type of monosaccharide had no effect. Laminaran and UA fractions had no activity; however, they could reduce the activity by decreasing the effective concentration of the active composition when they were mixed with the active compositions. The effect of the extraction methods could not be determined. Finally, it was observed that sulfated galactofucan showed good anti-complement activity after separation. PMID:26712768

  12. Adapting federated cyberinfrastructure for shared data collection facilities in structural biology.

    Science.gov (United States)

    Stokes-Rees, Ian; Levesque, Ian; Murphy, Frank V; Yang, Wei; Deacon, Ashley; Sliz, Piotr

    2012-05-01

    Early stage experimental data in structural biology is generally unmaintained and inaccessible to the public. It is increasingly believed that this data, which forms the basis for each macromolecular structure discovered by this field, must be archived and, in due course, published. Furthermore, the widespread use of shared scientific facilities such as synchrotron beamlines complicates the issue of data storage, access and movement, as does the increase of remote users. This work describes a prototype system that adapts existing federated cyberinfrastructure technology and techniques to significantly improve the operational environment for users and administrators of synchrotron data collection facilities used in structural biology. This is achieved through software from the Virtual Data Toolkit and Globus, bringing together federated users and facilities from the Stanford Synchrotron Radiation Lightsource, the Advanced Photon Source, the Open Science Grid, the SBGrid Consortium and Harvard Medical School. The performance and experience with the prototype provide a model for data management at shared scientific facilities.

  13. Large, dynamic, multi-protein complexes: a challenge for structural biology

    Czech Academy of Sciences Publication Activity Database

    Rozycki, B.; Bouřa, Evžen

    2014-01-01

    Roč. 26, č. 46 (2014), 463103/1-463103/11 ISSN 0953-8984 R&D Projects: GA MŠk LO1302 EU Projects: European Commission(XE) 333916 - STARPI4K Institutional support: RVO:61388963 Keywords : protein structure * multi-protein complexes * hybrid methods of structural biology Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.346, year: 2014

  14. The Diamond Light Source and the challenges ahead for structural biology: some informal remarks.

    Science.gov (United States)

    Ramakrishnan, V

    2015-03-06

    The remarkable advances in structural biology in the past three decades have led to the determination of increasingly complex structures that lie at the heart of many important biological processes. Many of these advances have been made possible by the use of X-ray crystallography using synchrotron radiation. In this short article, some of the challenges and prospects that lie ahead will be summarized. © 2015 The Author(s) Published by the Royal Society. All rights reserved.

  15. Advances in Structural Biology and the Application to Biological Filament Systems.

    Science.gov (United States)

    Popp, David; Koh, Fujiet; Scipion, Clement P M; Ghoshdastider, Umesh; Narita, Akihiro; Holmes, Kenneth C; Robinson, Robert C

    2018-04-01

    Structural biology has experienced several transformative technological advances in recent years. These include: development of extremely bright X-ray sources (microfocus synchrotron beamlines and free electron lasers) and the use of electrons to extend protein crystallography to ever decreasing crystal sizes; and an increase in the resolution attainable by cryo-electron microscopy. Here we discuss the use of these techniques in general terms and highlight their application for biological filament systems, an area that is severely underrepresented in atomic resolution structures. We assemble a model of a capped tropomyosin-actin minifilament to demonstrate the utility of combining structures determined by different techniques. Finally, we survey the methods that attempt to transform high resolution structural biology into more physiological environments, such as the cell. Together these techniques promise a compelling decade for structural biology and, more importantly, they will provide exciting discoveries in understanding the designs and purposes of biological machines. © 2018 The Authors. BioEssays Published by WILEY Periodicals, Inc.

  16. On the Relationship between Star Formation and Activity in Galaxies

    Science.gov (United States)

    Gonzalez Delgado, Rosa M.

    1995-11-01

    This thesis is made of three main parts. In the first one a sample of 55 galaxies with an active nucleus (Seyfert 1, Seyfert2 and LINERs) is analysed; these were observed with the 4.2m WHT and 1m JKT in CCD narrow band H-alpha +[NII] and [OIII] to map the distribution of HII regions and the morphology of the circumnuclear extended emission associated with the active nucleus. The analysis of the extended emission and HII regions is carried out, as a function of the level of activity and of the Hubble type. One third of the sample shows circumnuclear HII regions, but only 9% of these are S1. The number surface density of the star forming sites and the location of the brightest HII region, indicates that in S2 the star formation is more important in the inner disk; however, in S1 the distribution of the star forming sites is more uniform with distance, and the brighest HII regions are farther away from the nucleus than in S2. The luminosity function, size distribution, the relationship between the Ha flux and the size, the emission measure, and the radial distribution of the HII regions in 27 out of the 55 galaxies of the sample are studied. This comprises a statistical analysis of more than 2000 HII regions. In the second part of this thesis the giant extragalactic HII region NGC 2363 and the starburst galaxy NGC 7714 are studied; they were observed in narrow band CCD H-alpha image with the JKT and spectroscopically from 3700 to 9600 A with the WHT. Both objects are experiencing intense star formation activity. Evidence of this comes from the detection of WC and WN emission features in NGC 2363 and in NGC 7714 respectively; this suggests an age of the present burst between 3 and 5 Myr. However, evidence for the existence of a previous burst in NGC 7714 comes from the detection of the infrared CaII triplet in absorption. The physical conditions and chemical composition of the gas are derived. In both cases, the metallicity is low (12+log O/H=7.89 for NGC 2363) and

  17. A Structure-Activity Relationship (SAR Study of Neolignan Compounds with Anti-schistosomiasis Activity

    Directory of Open Access Journals (Sweden)

    Alves Claúdio N.

    2002-01-01

    Full Text Available A set of eighteen neolignan derivative compounds with anti-schistosomiasis activity was studied by using the quantum mechanical semi-empirical method PM3 and other theoretical methods in order to calculate selected molecular properties (variables or descriptors to be correlated to their biological activities. Exploratory data analysis (principal component analysis, PCA, and hierarchical cluster analysis, HCA, discriminant analysis (DA and the Kth nearest neighbor (KNN method were employed for obtaining possible relationships between the calculated descriptors and the biological activities studied and predicting the anti-schistosomiasis activity of new compounds from a test set. The molecular descriptors responsible for the separation between active and inactive compounds were: hydration energy (HE, molecular refractivity (MR and charge on the C19 carbon atom (Q19. These descriptors give information on the kind of interaction that can occur between the compounds and their respective biological receptor. The prediction study was done with a new set of ten derivative compounds by using the PCA, HCA, DA and KNN methods and only five of them were predicted as active against schistosomiasis.

  18. Relationship between balance and physical activity measured by an activity monitor in elderly COPD patients

    Directory of Open Access Journals (Sweden)

    Iwakura M

    2016-07-01

    Full Text Available Masahiro Iwakura,1,2 Kazuki Okura,2 Kazuyuki Shibata,1,2 Atsuyoshi Kawagoshi,2 Keiyu Sugawara,2 Hitomi Takahashi,2 Takanobu Shioya1 1Department of Rehabilitation, Akita City Hospital, 2Department of Physical Therapy, Akita University Graduate School of Health Sciences, Akita, Japan Background: Little is known regarding the relationship between balance impairments and physical activity in COPD. There has been no study investigating the relationship between balance and objectively measured physical activity. Here we investigated the association between balance and physical activity measured by an activity monitor in elderly COPD patients. Materials and methods: Twenty-two outpatients with COPD (mean age, 72±7 years; forced expiratory volume in 1 second, 53%±21% predicted and 13 age-matched healthy control subjects (mean age, 72±6 years participated in the study. We assessed all 35 subjects’ balance (one-leg standing test [OLST] times, Short Physical Performance Battery total scores, standing balance test scores, 4 m gait speed, and five-times sit-to-stand test [5STST] and physical activity (daily steps and time spent in moderate-to-vigorous physical activity per day [MV-PA]. Possible confounders were assessed in the COPD group. The between-group differences in balance test scores and physical activity were analyzed. A correlation analysis and multivariate regression analysis were conducted in the COPD group. Results: The COPD patients exhibited significant reductions in OLST times (P=0.033, Short Physical Performance Battery scores (P=0.013, 4 m gait speed (P<0.001, five-times sit-to-stand times (P=0.002, daily steps (P=0.003, and MV-PA (P=0.022 compared to the controls; the exception was the standing balance test scores. The correlation and multivariate regression analyses revealed significant independent associations between OLST times and daily steps (P<0.001 and between OLST times and MV-PA (P=0.014 in the COPD group after adjusting for

  19. Space, body, time and relationship experiences of recess physical activity

    DEFF Research Database (Denmark)

    Pawlowski, Charlotte Skau; Andersen, Henriette Bondo; Tjørnhøj-Thomsen, Tine

    2016-01-01

    BACKGROUND: Increasing recess physical activity has been the aim of several interventions, as this setting can provide numerous physical activity opportunities. However, it is unclear if these interventions are equally effective for all children, or if they only appeal to children who are already...... the classroom as a space for physical activity, designing schoolyards with smaller secluded spaces and varied facilities, improving children's self-esteem and body image, e.g., during physical education, and creating teacher organised play activities during recess....

  20. Quantitative structure-activity relationship (QSAR) for insecticides: development of predictive in vivo insecticide activity models.

    Science.gov (United States)

    Naik, P K; Singh, T; Singh, H

    2009-07-01

    Quantitative structure-activity relationship (QSAR) analyses were performed independently on data sets belonging to two groups of insecticides, namely the organophosphates and carbamates. Several types of descriptors including topological, spatial, thermodynamic, information content, lead likeness and E-state indices were used to derive quantitative relationships between insecticide activities and structural properties of chemicals. A systematic search approach based on missing value, zero value, simple correlation and multi-collinearity tests as well as the use of a genetic algorithm allowed the optimal selection of the descriptors used to generate the models. The QSAR models developed for both organophosphate and carbamate groups revealed good predictability with r(2) values of 0.949 and 0.838 as well as [image omitted] values of 0.890 and 0.765, respectively. In addition, a linear correlation was observed between the predicted and experimental LD(50) values for the test set data with r(2) of 0.871 and 0.788 for both the organophosphate and carbamate groups, indicating that the prediction accuracy of the QSAR models was acceptable. The models were also tested successfully from external validation criteria. QSAR models developed in this study should help further design of novel potent insecticides.

  1. A Quantitative Structure-Activity Relationships (QSAR Study of Piperine Based Derivatives with Leishmanicidal Activity

    Directory of Open Access Journals (Sweden)

    Edilson Beserra Alencar Filho

    2017-04-01

    Full Text Available Leishmaniasis is a parasitic disease which represents a serious public health problem in developing countries. It is considered a neglected tropical disease, for which there is little initiative in the search for therapeutic alternatives by pharmaceutical industry. Natural products remain a great source of inspiration for obtaining bioactive molecules. In 2010, Singh and co-workers published the synthesis and in vitro biological activity of piperoyl-aminoacid conjugates, as well as of piperine, against cellular cultures of Leishmania donovani. The piperine is an alkaloid isolated from Piper nigrum that has many activities described in the literature. In this work, we present a Quantitative Structure-Activity Study of piperine derivatives tested by Singh and co-workers, aiming to highlight important molecular features for leishmanicidal activity, obtaining a mathematical model to predict the activity of new analogs. Compounds were submitted to a geometry optimization computational procedure at semiempirical level of quantum theory. Molecular descriptors for the set of compounds were calculated by E-Dragon online plataform, followed by a variable selection procedure using Ordered Predictors Selection algorithm. Validation parameters obtained showed that a good QSAR model, based on multiple linear regression, was obtained (R2 = 0.85; Q2 = 0.69, and the following conclusions regarding the structure-activity relationship were elucidated: Compounds with electronegative atoms on different substituent groups of analogs, absence of unsaturation on lateral chain, presence of ester instead of carboxyl, and large volumes (due the presence of additional aromatic rings trends to increase the activity against promastigote forms of leishmania. DOI: http://dx.doi.org/10.17807/orbital.v9i1.893

  2. Quantitative Structure ‒ Antiprotozoal Activity Relationships of Sesquiterpene Lactones

    Directory of Open Access Journals (Sweden)

    Reto Brun

    2009-06-01

    Full Text Available Prompted by results of our previous studies where we found high activity of some sesquiterpene lactones (STLs against Trypanosoma brucei rhodesiense (which causes East African sleeping sickness, we have now conducted a structure-(in-vitro-activity study on a set of 40 STLs against T. brucei rhodesiense, T. cruzi, Leishmania donovani and Plasmodium falciparum. Furthermore, cytotoxic activity against L6 rat skeletal myoblast cells was assessed. Some of the compounds possess high activity, especially against T. brucei (e.g. helenalin and some of its esters with IC50-values of 0.05-0.1 µM, which is about 10 times lower than their cytotoxic activity. It was found that all investigated antiprotozoal activities are significantly correlated with cytotoxicity and the major determinants for activity are a,b-unsaturated structural elements, also known to be essential for other biological activities of STLs. It was observed, however, that certain compounds are considerably more toxic against protozoa than against mammalian cells while others are more cytotoxic than active against the protozoa. A comparative QSAR analysis was therefore undertaken, in order to discern the antiparasitic activity of STLs against T. brucei and cytotoxicity. Both activities were found to depend to a large extent on the same structural elements and molecular properties. The observed variance in the biological data can be explained in terms of subtle variations in the relative influences of various molecular descriptors.

  3. Relationship between Frequency and Intensity of Physical Activity and Health Behaviors of Adolescents

    Science.gov (United States)

    Delisle, Tony T.; Werch, Chudley E.; Wong, Alvin H.; Bian, Hui; Weiler, Robert

    2010-01-01

    Background: While studies have determined the importance of physical activity in advancing health outcomes, relatively few have explored the relationship between exercise and various health behaviors of adolescents. The purpose of this study is to examine the relationship between frequency and intensity of physical activity and both health risk…

  4. Moderators of the Relationship between Physical Activity and Alcohol Consumption in College Students

    Science.gov (United States)

    Buscemi, Joanna; Martens, Matthew P.; Murphy, James G.; Yurasek, Ali M.; Smith, Ashley E.

    2011-01-01

    Objective: Among college students, several studies have found a positive relationship between physical activity and alcohol use. The current study tested gender, Greek status, and ethnicity as potential moderators of the physical activity-alcohol use relationship. Participants: Participants were college freshmen (n = 310) endorsing alcohol/drug…

  5. Shared social and emotional activities within adolescent romantic and non-romantic sexual relationships.

    Science.gov (United States)

    Williams, Lela Rankin; Russell, Stephen T

    2013-05-01

    Typically, "non-romantic" sexual relationships are assumed to be casual; however, the emotional and social distinctions between romantic and non-romantic contexts are not well understood, particularly in adolescence. Data from the National Longitudinal Study of Adolescent Health (Add Health) was used to compare shared emotional (e.g., telling partner that they love her/him) and social (e.g., going out in a group) activities within romantic and non-romantic sexual relationships. Adolescents who reported exclusively romantic sexual relationships (n = 1,891) shared more emotional, but not social, activities with their partners than adolescents who were in non-romantic sexual relationships (n = 315; small effect size, r = .07-.13), akin to adolescents who experienced both relationship types (n = 519; small-to-medium effect size, r = .18-.38). Girls shared more emotional and social activities with their partners than boys when in romantic relationships (small effect size, r = .06-.10); there were no significant gender differences within non-romantic sexual relationships. Findings suggest that gendered scripts remain for sexual relationships that are romantic but not for those that are non-romantic. Notably, for the majority of adolescents, non-romantic relationships still held many emotional and social dimensions typical of romantic relationships and differences between relationship types were small. Although non-romantic relationships were less intimate than romantic sexual relationships, there was remarkable heterogeneity within this relationship type. Caution is advised when working with adolescents engaged in "casual" sexual relationships. Understanding the complexity of adolescent sexual relationships is critical for the advancement of effective sex education programming.

  6. Mass spectrometry in structural biology and biophysics architecture, dynamics, and interaction of biomolecules

    CERN Document Server

    Kaltashov, Igor A; Desiderio, Dominic M; Nibbering, Nico M

    2012-01-01

    The definitive guide to mass spectrometry techniques in biology and biophysics The use of mass spectrometry (MS) to study the architecture and dynamics of proteins is increasingly common within the biophysical community, and Mass Spectrometry in Structural Biology and Biophysics: Architecture, Dynamics, and Interaction of Biomolecules, Second Edition provides readers with detailed, systematic coverage of the current state of the art. Offering an unrivalled overview of modern MS-based armamentarium that can be used to solve the most challenging problems in biophysics, structural biol

  7. The charm of protein crystals--Structural biology at a glance in the International Year of Crystallography

    International Nuclear Information System (INIS)

    Su Xiaodong; Cao Qin

    2014-01-01

    Crystallography is a typical intellectual endeavor that has spanned human history for centuries. Through the persistent efforts of generations of scientists, crystallography has been transformed from a mathematical hypothesis to actual physical reality, mainly thanks to X-ray diffraction technology. 2014 is celebrated as the International Year of Crystallography (IYCr-2014), to commemorate that about 100 years ago, when Max von Laue in Germany and the father-and-son Braggs (William Henry Bragg and William Lawrence Bragg) in England pioneered the use of X-rays to determine the atomic structure of crystals; for this pioneering work they were awarded Nobel prizes for physics in the years of 1914 and 1915. This article is dedicated to the IYCr to describe the use of protein crystals, an application that has developed into protein crystallography and subsequently structural biology. In our overview of the history and future prospects of this field, we discuss in detail one example of caspase-6, to demonstrate how protein crystallography can help us understand the structure-function relationship of important proteins. (authors)

  8. Relationship between MPV and paraoxonase-1 activity, brachial ...

    African Journals Online (AJOL)

    activity and PON-1 activity, BAd and BA-IMT regardless of obesity and diabetic complications. Keywords: ... were diagnosed and treated for T2DM (fasting blood glucose > 126 ... fossa and axilla by continuous grey-scale imaging with a linear,.

  9. Parent-child relationship of directly measured physical activity

    Directory of Open Access Journals (Sweden)

    Mâsse Louise C

    2011-03-01

    Full Text Available Abstract Background Studies on parent-child correlations of physical activity have been mixed. Few studies have examined concurrent temporal patterns of physical activity and sedentary behaviors in parents and children using direct measures. The purpose of this study was to examine parent-child activity correlations by gender, day of week, and time of day, using accelerometers - a method for direct assessment of physical activity. Methods Accelerometers were used to assess physical activity and sedentary time in 45 fathers, 45 mothers and their children (23 boys, 22 girls, mean age 9.9 years over the course of 4 days (Thursday - Sunday. Participants were instructed to wear accelerometers for 24 hours per day. Data from accelerometers were aggregated into waking hours on weekdays and weekends (6:00 am to midnight and weekday after-school hours (3:00 - 7:00 pm. Results Across the 4 days, the mean minutes per day of moderate-to-vigorous physical activity (MVPA for fathers was 30.0 (s.d. = 17.3, for mothers was 30.1 (s.d. = 20.1 and for children was 145.47 (s.d. = 51.64. Mothers' and fathers' minutes of MVPA and minutes of sedentary time were positively correlated with child physical activity and sedentary time (all ps Conclusions Greater parental MVPA was associated with increased child MVPA. In addition, having two parents with higher levels of MVPA was associated with greater levels of activity in children. Sedentary time in children was not as strongly correlated with that of their parents. Findings lend support to the notion that to increase childhood activity levels it may be fruitful to improve physical activity among parents.

  10. Anticancer and reversing multidrug resistance activities of natural isoquinoline alkaloids and their structure-activity relationship.

    Science.gov (United States)

    Qing, Zhi-Xing; Huang, Jia-Lu; Yang, Xue-Yi; Liu, Jing-Hong; Cao, Hua-Liang; Xiang, Feng; Cheng, Pi; Zeng, Jian-Guo

    2017-09-20

    The severe anticancer situation as well as the emergence of multidrug-resistant (MDR) cancer cells has created an urgent need for the development of novel anticancer drugs with different mechanisms of action. A large number of natural alkaloids, such as paclitaxel, vinblastine and camptothecin have already been successfully developed into chemotherapy agents. Following the success of these natural products, in this review, twenty-six types of isoquinoline alkaloid (a total of 379 alkaloids), including benzyltetrahydroisoquinoline, aporphine, oxoaporphine, isooxoaporphine, dimeric aporphine, bisbenzylisoquinoline, tetrahydroprotoberberine, protoberberine, protopine, dihydrobenzophenanthridine, benzophenanthridine, benzophenanthridine dimer, ipecac, simple isoquinoline, pavine, montanine, erythrina, chelidonine, tropoloisoquinoline, azafluoranthene, phthalideisoquinoline, naphthylisoquinoline, lycorine, crinane, narciclasine, and phenanthridone, were summarized based on their cytotoxic and MDR reversing activities against various cancer cells. Additionally, the structure-activity relationships of different types of isoquinoline alkaloid were also discussed. Interestingly, some aporphine, oxoaporphine, isooxoaporphine, bisbenzylisoquinoline, and protoberberine alkaloids display more potent anticancer activities or anti-MDR effects than positive control against the tested cancer cells and are regarded as attractive targets for discovery new anticancer drugs or lead compounds. Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.org.

  11. Synthesis, activity, and structure--activity relationship studies of novel cationic lipids for DNA transfer.

    Science.gov (United States)

    Byk, G; Dubertret, C; Escriou, V; Frederic, M; Jaslin, G; Rangara, R; Pitard, B; Crouzet, J; Wils, P; Schwartz, B; Scherman, D

    1998-01-15

    We have designed and synthesized original cationic lipids for gene delivery. A synthetic method on solid support allowed easy access to unsymmetrically monofunctionalized polyamine building blocks of variable geometries. These polyamine building blocks were introduced into cationic lipids. To optimize the transfection efficiency in the novel series, we have carried out structure-activity relationship studies by introduction of variable-length lipids, of variable-length linkers between lipid and cationic moiety, and of substituted linkers. We introduce the concept of using the linkers within cationic lipids molecules as carriers of side groups harboring various functionalities (side chain entity), as assessed by the introduction of a library composed of cationic entities, additional lipid chains, targeting groups, and finally the molecular probes rhodamine and biotin for cellular traffic studies. The transfection activity of the products was assayed in vitro on Hela carcinoma, on NIH3T3, and on CV1 fibroblasts and in vivo on the Lewis Lung carcinoma model. Products from the series displayed high transfection activities. Results indicated that the introduction of a targeting side chain moiety into the cationic lipid is permitted. A primary physicochemical characterization of the DNA/lipid complexes was demonstrated with this leading compound. Selected products from the series are currently being developed for preclinical studies, and the labeled lipopolyamines can be used to study the intracellular traffic of DNA/cationic lipid complexes.

  12. Relationship between structure and antiproliferative activity of 1-azaflavanones.

    Science.gov (United States)

    Kawaii, Satoru; Endo, Kotaro; Tokiwano, Tetsuo; Yoshizawa, Yuko

    2012-07-01

    The synthesis of 19 derivatives of 2-phenyl-3,4-dihydroquinolin-4(1H)-one, as aza analogs of flavanones, was carried out and these compounds were further screened for their antiproliferative activity toward HL60 promyelocytic leukemia cells. In comparison with flavanone the replacement of C-ring ether oxygen atom with a nitrogen atom potentiated activity by more than 100-fold. It was suggested that the aromaticity of the B-ring contributes greatly to the activity of 1-azaflavanones.

  13. Relationship between Estradiol and Antioxidant Enzymes Activity of Ischemic Stroke

    Directory of Open Access Journals (Sweden)

    Nasrin Sheikh

    2009-01-01

    Full Text Available Some evidence suggests the neuroprotection of estrogen provided by the antioxidant activity of this compound. The main objective of this study was to determine the level of estradiol and its correlation with the activity of antioxidant enzymes, total antioxidant status and ferritin from ischemic stroke subjects. The study population consisted of 30 patients with acute ischemic stroke and 30 controls. There was no significant difference between estradiol in stroke and control group. The activity of superoxide dismutase and level of ferritin was higher in stroke compared with control group (<.05, <.001, resp.. There was no significant correlation between estradiol and glutathione peroxidase, glutathione reductase, catalase, total antioxidant status, and ferritin in stroke and control groups. We observed inverse correlation between estradiol with superoxide dismutase in males of stroke patients (=−0.54, =.029. Our results supported that endogenous estradiol of elderly men and women of stroke or control group has no antioxidant activity.

  14. Relationships between physical activity, physical fitness, somatic fitness, and coordination along childhood and adolescence

    Directory of Open Access Journals (Sweden)

    João Paulo Saraiva

    2010-12-01

    Full Text Available The two main goals of this review were to understand how the relationships between physical activity, physical fitness, somatic fitness, and coordination are established along the motor development of children and adolescents, and how they would influence their future lives. The web based bibliographic database B-On was searched for peer-reviewed publications during the last decade (2000 to 2009. Search criteria included all articles on relationships between any two of the above named factors. Although different methodological designs and variables were found as markers for the same factor, overall results suggested the existence of a clear positive relationship among physical activity, physical fitness, somatic fitness, and coordination from childhood to adolescence, with a special relevance for the relationship between physical activity and coordination. It was also noted a renewed interest on physical activity and motor coordination developmental characteristics and relationships as well as on their lifelong health effects.

  15. Relationships between physical activity, physical fitness, somatic fitness, and coordination along childhood and adolescence

    Directory of Open Access Journals (Sweden)

    J.P. Saraiva

    2010-01-01

    Full Text Available The two main goals of this review were to understand how the relationships between physical activity, physical fitness, somatic fitness, and coordination are established along the motor development of children and adolescents, and how they would influence their future lives. The web based bibliographic database B-On was searched for peer-reviewed publications during the last decade (2000 to 2009. Search criteria included all articles on relationships between any two of the above named factors. Although different methodological designs and variables were found as markers for the same factor, overall results suggested the existence of a clear positive relationship among physical activity, physical fitness, somatic fitness, and coordination from childhood to adolescence, with a special relevance for the relationship between physical activity and coordination. It was also noted a renewed interest on physical activity and motor coordination developmental characteristics and relationships as well as on their lifelong health effects.

  16. Relationship between smartphone addiction and physical activity in Chinese international students in Korea

    OpenAIRE

    Kim, Sung-Eun; Kim, Jin-Woo; Jee, Yong-Seok

    2015-01-01

    Background and Aims Excessive usage of smartphones may induce social problems, such as depression and impairment of social and emotional functioning. Moreover, its usage can impede physical activity, but the relationship between smartphone addiction and physical activity is obscure. Therefore, we examined the relationship and the impact of excessive smartphone use on physical activity. Methods This study collected data through the structured questionnaire consisting of general characteristics...

  17. Adapting federated cyberinfrastructure for shared data collection facilities in structural biology

    International Nuclear Information System (INIS)

    Stokes-Rees, Ian; Levesque, Ian; Murphy, Frank V. IV; Yang, Wei; Deacon, Ashley; Sliz, Piotr

    2012-01-01

    It has been difficult, historically, to manage and maintain early-stage experimental data collected by structural biologists in synchrotron facilities. This work describes a prototype system that adapts existing federated cyberinfrastructure technology and techniques to manage collected data at synchrotrons and to facilitate the efficient and secure transfer of data to the owner's home institution. Early stage experimental data in structural biology is generally unmaintained and inaccessible to the public. It is increasingly believed that this data, which forms the basis for each macromolecular structure discovered by this field, must be archived and, in due course, published. Furthermore, the widespread use of shared scientific facilities such as synchrotron beamlines complicates the issue of data storage, access and movement, as does the increase of remote users. This work describes a prototype system that adapts existing federated cyberinfrastructure technology and techniques to significantly improve the operational environment for users and administrators of synchrotron data collection facilities used in structural biology. This is achieved through software from the Virtual Data Toolkit and Globus, bringing together federated users and facilities from the Stanford Synchrotron Radiation Lightsource, the Advanced Photon Source, the Open Science Grid, the SBGrid Consortium and Harvard Medical School. The performance and experience with the prototype provide a model for data management at shared scientific facilities

  18. Adapting federated cyberinfrastructure for shared data collection facilities in structural biology

    Energy Technology Data Exchange (ETDEWEB)

    Stokes-Rees, Ian [Harvard Medical School, Boston, MA 02115 (United States); Levesque, Ian [Harvard Medical School, Boston, MA 02115 (United States); Harvard Medical School, Boston, MA 02115 (United States); Murphy, Frank V. IV [Argonne National Laboratory, Argonne, IL 60439 (United States); Yang, Wei; Deacon, Ashley [Stanford University, Menlo Park, CA 94025 (United States); Sliz, Piotr, E-mail: piotr-sliz@hms.harvard.edu [Harvard Medical School, Boston, MA 02115 (United States)

    2012-05-01

    It has been difficult, historically, to manage and maintain early-stage experimental data collected by structural biologists in synchrotron facilities. This work describes a prototype system that adapts existing federated cyberinfrastructure technology and techniques to manage collected data at synchrotrons and to facilitate the efficient and secure transfer of data to the owner's home institution. Early stage experimental data in structural biology is generally unmaintained and inaccessible to the public. It is increasingly believed that this data, which forms the basis for each macromolecular structure discovered by this field, must be archived and, in due course, published. Furthermore, the widespread use of shared scientific facilities such as synchrotron beamlines complicates the issue of data storage, access and movement, as does the increase of remote users. This work describes a prototype system that adapts existing federated cyberinfrastructure technology and techniques to significantly improve the operational environment for users and administrators of synchrotron data collection facilities used in structural biology. This is achieved through software from the Virtual Data Toolkit and Globus, bringing together federated users and facilities from the Stanford Synchrotron Radiation Lightsource, the Advanced Photon Source, the Open Science Grid, the SBGrid Consortium and Harvard Medical School. The performance and experience with the prototype provide a model for data management at shared scientific facilities.

  19. Structural biology data archiving: where we are and what lies ahead.

    Science.gov (United States)

    Kleywegt, Gerard J; Velankar, Sameer; Patwardhan, Ardan

    2018-05-10

    For almost 50 years, structural biology has endeavoured to conserve and share its experimental data and their interpretations (usually, atomistic models) through global public archives such as the Protein Data Bank (PDB), Electron Microscopy Data Bank (EMDB) and Biologic Magnetic Resonance Bank (BMRB). These archives are treasure troves of freely accessible data that document our quest for molecular or atomic understanding of biological function and processes in health and disease. They have prepared the field to tackle new archiving challenges as more and more (combinations of) techniques are being utilised to elucidate structure at ever increasing length scales. Furthermore, the field has made substantial efforts to develop validation methods that help users to assess the reliability of structures and to identify the most appropriate data for their needs. In this Review, we present an overview of public data archives in structural biology and discuss the importance of validation for users and producers of structural data. Finally, we sketch our efforts to integrate structural data with bioimaging data and with other sources of biological data. This will make relevant structural information available and more easily discoverable for a wide range of scientists. This article is protected by copyright. All rights reserved. This article is protected by copyright. All rights reserved.

  20. Micro-scale NMR Experiments for Monitoring the Optimization of Membrane Protein Solutions for Structural Biology.

    Science.gov (United States)

    Horst, Reto; Wüthrich, Kurt

    2015-07-20

    Reconstitution of integral membrane proteins (IMP) in aqueous solutions of detergent micelles has been extensively used in structural biology, using either X-ray crystallography or NMR in solution. Further progress could be achieved by establishing a rational basis for the selection of detergent and buffer conditions, since the stringent bottleneck that slows down the structural biology of IMPs is the preparation of diffracting crystals or concentrated solutions of stable isotope labeled IMPs. Here, we describe procedures to monitor the quality of aqueous solutions of [ 2 H, 15 N]-labeled IMPs reconstituted in detergent micelles. This approach has been developed for studies of β-barrel IMPs, where it was successfully applied for numerous NMR structure determinations, and it has also been adapted for use with α-helical IMPs, in particular GPCRs, in guiding crystallization trials and optimizing samples for NMR studies (Horst et al ., 2013). 2D [ 15 N, 1 H]-correlation maps are used as "fingerprints" to assess the foldedness of the IMP in solution. For promising samples, these "inexpensive" data are then supplemented with measurements of the translational and rotational diffusion coefficients, which give information on the shape and size of the IMP/detergent mixed micelles. Using microcoil equipment for these NMR experiments enables data collection with only micrograms of protein and detergent. This makes serial screens of variable solution conditions viable, enabling the optimization of parameters such as the detergent concentration, sample temperature, pH and the composition of the buffer.

  1. Contraceptive use and pregnancies in adolescents' romantic relationships: role of relationship activities and parental attitudes and communication.

    Science.gov (United States)

    Amialchuk, Aliaksandr; Gerhardinger, Laura

    2015-01-01

    In a unified framework, the authors estimate whether romantic relationship activities and parental attitudes predict contraception use and consistency, and whether contraception use and consistency predict pregnancy risk among male and females adolescents in the United States. Data on 3717 participants of the first 2 waves of the National Longitudinal Study of Adolescent Health (Add Health) who were sexually experienced in their recent romantic relationship were analyzed to examine how presex activities in the romantic relationship and parental attitudes and communication are associated with contraception choices and how contraception choices are associated with pregnancies. In multivariate logistic regression analysis, only some relationship activities and parental communication about contraception were significant predictors of contraception, and their influence differed by gender. Going out with the partner increased contraception consistency among males (odds ratio, 2.04). Discussing contraception with the partner before having first sex increased the odds of ever using contraception for both genders (2.61 for females and 1.59 for males) and increased the odds of consistent contraception for females (1.505). Discussing contraception with parent increased the odds of consistent contraception among females (1.383). Merely, using contraception was not a significant predictor of the risk of pregnancy, whereas using contraception consistently significantly reduced the odds of getting partner pregnant for males (0.413) and the odds of pregnancy of females (0.343). Contraception and pregnancy education programs should take into account qualities of romantic relationship and emphasize consistent use of contraception and communication about contraception between partners and with parents.

  2. Purity-activity relationships of natural products: the case of anti-TB active ursolic acid.

    Science.gov (United States)

    Jaki, Birgit U; Franzblau, Scott G; Chadwick, Lucas R; Lankin, David C; Zhang, Fangqiu; Wang, Yuehong; Pauli, Guido F

    2008-10-01

    The present study explores the variability of biological responses from the perspective of sample purity and introduces the concept of purity-activity relationships (PARs) in natural product research. The abundant plant triterpene ursolic acid (1) was selected as an exemplary natural product due to the overwhelming number yet inconsistent nature of its approximate 120 reported biological activities, which include anti-TB potential. Nine different samples of ursolic acid with purity certifications were obtained, and their purity was independently assessed by means of quantitative 1H NMR (qHNMR). Biological evaluation consisted of determining MICs against two strains of virulent Mycobacterium tuberculosis and IC50 values in Vero cells. Ab initio structure elucidation provided unequivocal structural confirmation and included an extensive 1H NMR spin system analysis, determination of nearly all J couplings and the complete NOE pattern, and led to the revision of earlier reports. As a net result, a sigmoid PAR profile of 1 was obtained, demonstrating the inverse correlation of purity and anti-TB bioactivity. The results imply that synergistic effects of 1 and its varying impurities are the likely cause of previously reported antimycobacterial potential. Generating PARs is a powerful extension of the routinely performed quantitative correlation of structure and activity ([Q]SAR). Advanced by the use of primary analytical methods such as qHNMR, PARs enable the elucidation of cases like 1 when increasing purity voids biological activity. This underlines the potential of PARs as a tool in drug discovery and synergy research and accentuates the need to routinely combine biological testing with purity assessment.

  3. Structure-activity relationship of CART peptide fragments

    Czech Academy of Sciences Publication Activity Database

    Maletínská, Lenka; Maixnerová, Jana; Hlaváček, Jan; Blokešová, Darja; Elbert, Tomáš; Šanda, Miloslav; Slaninová, Jiřina; Železná, Blanka

    2007-01-01

    Roč. 88, č. 4 (2007), s. 565 ISSN 0006-3525. [American Peptide Society Symposium /20./. 26.06.2007-30.06.2007, Montreal] Institutional research plan: CEZ:AV0Z40550506 Keywords : cocaine and amphetamine regulated transcript peptide * structure * activity Subject RIV: CE - Biochemistry

  4. Spatial relationship between climatologies and changes in global vegetation activity

    NARCIS (Netherlands)

    Jong, de R.; Schaepman, M.E.; Furrer, R.; Bruin, de S.; Verburg, P.H.

    2013-01-01

    Vegetation forms a main component of the terrestrial biosphere and plays a crucial role in land-cover and climate-related studies. Activity of vegetation systems is commonly quantified using remotely sensed vegetation indices (VI). Extensive reports on temporal trends over the past decades in time

  5. The Radius-Luminosity Relationship for Active Galactic Nuclei

    DEFF Research Database (Denmark)

    Bentz, Misty C.; Peterson, Bradley M.; Pogge, Richard W.

    2006-01-01

    We have obtained high resolution images of the central regions of 14 reverberation-mapped active galactic nuclei (AGN) using the Hubble Space Telescope Advanced Camera for Surveys High Resolution Camera to account for host-galaxy starlight contamination of measured AGN luminosities. We measure th...

  6. Relationship between water activity, deformation speed, and crispness characterization

    NARCIS (Netherlands)

    Castro Prada, E.M.; Primo Martin, C.; Meinders, M.B.J.; Hamer, R.J.; Vliet, van T.

    2009-01-01

    Very little is known on the rate dependency of the fracture behavior of crispy products as a function of water activity (Aw). Therefore, the effect of deformation speed on instrumental and sensory crispness was studied as a function of Aw. Deformation speed clearly affects the transition Aw range

  7. Instructional Transaction Theory: Knowledge Relationships among Processes, Entities, and Activities.

    Science.gov (United States)

    Merrill, M. David; And Others

    1993-01-01

    Discussion of instructional transaction theory focuses on knowledge representation in an automated instructional design expert system. A knowledge structure called PEA-Net (processes, entities, and activities) is explained; the refrigeration process is used as an example; text resources and graphic resources are described; and simulations are…

  8. Molecular Descriptors Family on Structure Activity Relationships 1. Review of the Methodology

    Directory of Open Access Journals (Sweden)

    Lorentz JÄNTSCHI

    2005-01-01

    Full Text Available This review cumulates the knowledge about the use of Molecular Descriptors Family usage on Structure Activity Relationships. The methodology is augmented through the general Structure Activity Relationships methodology. The obtained models in a series of five papers are quantitatively analyzed by comparing with previous reported results by using of the correlated correlations tests. The scores for a series of 13 data sets unpublished yet results are presented. Two unrestricted online access portals to the Molecular Descriptors Family Structure Activity Relationship models results are given.

  9. Relationships between dog ownership and physical activity in postmenopausal women.

    Science.gov (United States)

    Garcia, David O; Wertheim, Betsy C; Manson, JoAnn E; Chlebowski, Rowan T; Volpe, Stella L; Howard, Barbara V; Stefanick, Marcia L; Thomson, Cynthia A

    2015-01-01

    Positive associations between dog ownership and physical activity in older adults have been previously reported. The objective of this study was to examine cross-sectional associations between dog ownership and physical activity measures in a well-characterized, diverse sample of postmenopausal women. Analyses included 36,984 dog owners (mean age: 61.5years), and 115,645 non-dog owners (mean age: 63.9years) enrolled in a clinical trial or the observational study of the Women's Health Initiative between 1993 and 1998. Logistic regression models were used to test for associations between dog ownership and physical activity, adjusted for potential confounders. Owning a dog was associated with a higher likelihood of walking ≥150min/wk (Odds Ratio, 1.14; 95% Confidence Interval, 1.10-1.17) and a lower likelihood of being sedentary ≥8h/day (Odds Ratio, 0.86; 95% Confidence Interval, 0.83-0.89) as compared to not owning a dog. However, dog owners were less likely to meet ≥7.5MET-h/wk of total physical activity as compared to non-dog owners (Odds Ratio, 1.03; 95% Confidence Interval, 1.00-1.07). Dog ownership is associated with increased physical activity in older women, particularly among women living alone. Health promotion efforts aimed at older adults should highlight the benefits of regular dog walking for both dog owners and non-dog owners. Copyright © 2014 Elsevier Inc. All rights reserved.

  10. Relationships between parameters of gallbladder motility and brain electrical activity

    Directory of Open Access Journals (Sweden)

    Olena M Marfiyan

    2016-08-01

    Objective. Earlier we shown that Cholecystokinetic effect of balneotherapy on spa Truskavets’ may be the result of modulation of neuroendocrine-immune complex. The aim of present investigation: clarification relationships between parameters of gallbladder motility and ongoing Electroencephalogram (EEG as well as Heart Rate Variability (HRV. Material and Methods. At 22 men with chronic cholecystite combined with pyelonephrite we recorded twice basal and postprandial volume of gallbladder (Echoscopy by “Radmir”, EEG ("NeuroCom Standard" and HRV ("CardioLab+HRV". Results. Basal gallbladder volume correlated positively with HRV markers of Vagal tone (HF, RMSSD, pNN50 and relative Power Spectrum Density (PSD C4-δ while negatively with Amplitude of β-Rhythm and its absolute PSD in loci P3, P4, Fp1, C3, F3, F4 as well as PSD T3-δ and Frequency of α-Rhythm. Canonical correlation is very strong: R=0,96; Adjusted R2=0,85; χ2(15=61; p<10-5. Gallbladder volume after 5 min after taking of Cholekinetik (50 ml of 40% solution of xylitol, expressed as portion its basal volume, correlated positively with VLF, Deviation of θ-Rhythm and its relative PSD in loci F4, P4 and P3 while negatively with relative PSD O1-θ and absolute PSD P4-β and T6-β as well as Asymmetry of θ-Rhythm. Canonical correlation is very strong too: R=0,87; Adjusted R2=0,66; χ2(9=38; p<10-4. As distinct from early next postprandial volumes significantly less liable to neural regulatory influences: R makes 0,67 (p=0,003 and 0,60 (p=0,009 after 15 and 30 min respectively. In particular, both V15 and V30 equal positively correlated with HF and Laterality of α-Rhythm, however V15 correlated with Asymmetry of θ-Rhythm (r=-0,45 and its PSD in loci F3 (r=0,28 and C4 (r=0,27, while V30 correlated with Asymmetry of δ-Rhythm (r=-0,28 and PSD C4-β (r=-0,34. Conclusion. Fasting gallbladder volume is strong controlled by Vagal nerves as well as by neural structures generating β-Rhythm, whereas early (5

  11. Quantitative structure-activity relationships of salicylamide neuroleptic agents.

    Science.gov (United States)

    Gupta, S P; Saha, R N; Singh, P

    1990-05-01

    The in vitro antidopamine activity of substituted N-[(1-alkyl-2-pyrrolidinyl)methyl]-6-methoxysalicylamides was found to be well correlated with the hydrophobic and electronic nature of substituents at the 3-position, and with the steric nature of groups replacing the hydrogen atom of the salicyl hydroxy group. In contrast, only the hydrophobic and steric characteristics were found to be important in the in vivo activity of these neuroleptics. This difference suggests that different mechanisms are probably involved in their in vitro and in vivo actions, and that the relevant receptors are slightly different in structure. The in vitro results suggest that electron donation by the 3-substituent strengthens the formation of a hydrogen bond between the carbonyl group of the amide moiety and a hydrogen of the receptor.

  12. Characterizing Nanoparticles Reactivity: Structure-Photocatalytic Activity Relationship

    International Nuclear Information System (INIS)

    Piella, J; Bastús, N G; Casals, E; Puntes, V

    2013-01-01

    Nanoparticles are reactive, and their final interactions with the surrounding media are ultimately determined by their reactivity, which in turns depends on the nanoparticles morphology, surface chemistry and environment in which they are embedded. One simple and informative approach for the study of the reactivity of nanoparticles is the determination of their photocatalytic activity. In the present work, we briefly summarize the importance of different parameters such as the size, shape and agglomeration state on the photocatalytic activity of colloidal inorganic nanoparticles. The study of the use of nanoparticles as photocatalyts is relevant not only for its potential applications in environmental remediation issues but also it can provide relevant information about the role of these parameters at the nanoscale.

  13. Time-activity relationships to VOC personal exposure factors

    Science.gov (United States)

    Edwards, Rufus D.; Schweizer, Christian; Llacqua, Vito; Lai, Hak Kan; Jantunen, Matti; Bayer-Oglesby, Lucy; Künzli, Nino

    Social and demographic factors have been found to play a significant role in differences between time-activity patterns of population subgroups. Since time-activity patterns largely influence personal exposure to compounds as individuals move across microenvironments, exposure subgroups within the population may be defined by factors that influence daily activity patterns. Socio-demographic and environmental factors that define time-activity subgroups also define quantifiable differences in VOC personal exposures to different sources and individual compounds in the Expolis study. Significant differences in exposures to traffic-related compounds ethylbenzene, m- and p-xylene and o-xylene were observed in relation to gender, number of children and living alone. Categorization of exposures further indicated time exposed to traffic at work and time in a car as important determinants. Increased exposures to decane, nonane and undecane were observed for males, housewives and self-employed. Categorization of exposures indicated exposure subgroups related to workshop use and living downtown. Higher exposures to 3-carene and α-pinene commonly found in household cleaning products and fragrances were associated with more children, while exposures to traffic compounds ethylbenzene, m- and p-xylene and o-xylene were reduced with more children. Considerable unexplained variation remained in categorization of exposures associated with home product use and fragrances, due to individual behavior and product choice. More targeted data collection methods in VOC exposure studies for these sources should be used. Living alone was associated with decreased exposures to 2-methyl-1-propanol and 1-butanol, and traffic-related compounds. Identification of these subgroups may help to reduce the large amount of unexplained variation in VOC exposure studies. Further they may help in assessing impacts of urban planning that result in changes in behavior of individuals, resulting in shifts in

  14. Entrepreneurship education: relationship between education and entrepreneurial activity.

    Science.gov (United States)

    Raposo, Mário; do Paço, Arminda

    2011-08-01

    The importance of entrepreneurial activity for the economic growth of countries is now well established. The relevant literature suggests important links between education, venture creation and entrepreneurial performance, as well as between entrepreneurial education and entrepreneurial activity. The primary purpose of this paper is to provide some insights about entrepreneurship education. The meaning of entrepreneurship education is explained, and the significant increase of these educational programmes is highlighted. Literature has been suggesting that the most suitable indicator to evaluate the results of entrepreneurship education is the rate of new business creation. However, some studies indicate that the results of such programmes are not immediate. Therefore, many researchers try to understand the precursors of venture creation, concluding that is necessary to carry out longitudinal studies. Based on an overview of the research published about the existing linkage of entrepreneurship education and entrepreneurial activity, the main topics studied by different academics are addressed. For the authors, the positive impact of entrepreneurship education puts a double challenge on governments in the future: the increased need of financial funds to support entrepreneurship education and the choice of the correct educational programme.

  15. Exploring the relationship between outdoor recreation activities, community participation, and environmental attitudes

    Science.gov (United States)

    Lindsey Barker; Chad Dawson

    2012-01-01

    The relationship between environmental attitudes (EA) and environmentally responsible behavior (ERB) has been the focus of several studies in environmental psychology and recreation research. The purpose of this study was to explore the relationship between EAs and ERBs at both a general level and at an activity-specific level using a 2009 survey of motorized...

  16. Activities and Accomplishments in Various Domains: Relationships with Creative Personality and Creative Motivation in Adolescence

    Science.gov (United States)

    Hong, Eunsook; Peng, Yun; O'Neil, Harold F., Jr.

    2014-01-01

    This study examined relationships between five personal traits and adolescents' creative activities and accomplishments in five domains--music, visual arts, creative writing, science, and technology. Participants were 439 tenth graders (220 males and 219 females) in China. The relationships were examined using confirmatory factor analysis.…

  17. Adolescents Online: The Importance of Internet Activity Choices to Salient Relationships

    Science.gov (United States)

    Blais, Julie J.; Craig, Wendy M.; Pepler, Debra; Connolly, Jennifer

    2008-01-01

    The purpose of this study was to determine whether using the Internet for different activities affects the quality of close adolescent relationships (i.e., best friendships and romantic relationships). In a one-year longitudinal study of 884 adolescents (Mean age = 15, 46% male), we examined whether visiting chat rooms, using ICQ, using the…

  18. The Relationship between Leisure and Life Satisfaction: Application of Activity and Need Theory

    Science.gov (United States)

    Rodriguez, Ariel; Latkova, Pavlina; Sun, Ya-Yen

    2008-01-01

    The purpose of this study was to better understand the complex relationship between leisure and life satisfaction. Components of two distinct, but potentially integrative, theoretical frameworks (i.e., activity theory and need theory) predicting the relationship between leisure and life satisfaction were tested with a sample of residents from a…

  19. Thapsigargin, origin, chemistry, structure-activity relationships and prodrug development

    DEFF Research Database (Denmark)

    Doan, Thi Quynh Nhu; Christensen, Søren Brøgger

    2015-01-01

    Thapsigargin was originally isolated from the roots of the Mediterranean umbelliferous plant Thapsia garganica in order to characterize the skin irritant principle. The biological activity was related to the subnanomolar affinity for the sarco-endoplasmic reticulum calcium ATPase. Prolonged......) targeted against prostate cancer. Conjugation to a peptide, which only is a substrate for prostate specific membrane antigen enabled development of a prodrug (G202), which is targeted towards a number of cancer diseases including hepatocellular carcinoma. G202 has under the name of mipsagargin in clinical...

  20. Structure-activity relationships of strychnine analogues at glycine receptors

    DEFF Research Database (Denmark)

    Mohsen, A.M.Y.; Heller, Eberhard; Holzgrabe, Ulrike

    2014-01-01

    Nine strychnine derivatives including neostrychnine, strychnidine, isostrychnine, 21,22-dihydro-21-hydroxy-22-oxo-strychnine, and several hydrogenated analogs were synthesized, and their antagonistic activities at human α1 and α1β glycine receptors were evaluated. Isostrychnine has shown the best...... pharmacological profile exhibiting an IC50 value of 1.6 μM at α1 glycine receptors and 3.7-fold preference towards the α1 subtype. SAR Analysis indicates that the lactam moiety and the C(21)[DOUBLE BOND]C(22) bond in strychnine are essential structural features for its high antagonistic potency at glycine...

  1. Form and function: Perspectives on structural biology and resources for the future

    International Nuclear Information System (INIS)

    Vaughan, D.

    1990-12-01

    The purpose of this study is largely to explore and expand on the thesis that biological structures and their functions are suited to. Form indeed follows function and if we are to understand the workings of a living system, with all that such an understanding promises, we must first seek to describe the structure of its parts. Descriptions of a few achievements of structural biology lay the groundwork, but the substance of this booklet is a discussion of important questions yet unanswered and opportunities just beyond our grasp. The concluding pages then outline a course of action in which the Department of Energy would exercise its responsibility to develop the major resources needed to extend our reach and to answer some of those unanswered questions. 22 figs

  2. Expression of recombinant glycoproteins in mammalian cells: towards an integrative approach to structural biology.

    Science.gov (United States)

    Aricescu, A Radu; Owens, Raymond J

    2013-06-01

    Mammalian cells are rapidly becoming the system of choice for the production of recombinant glycoproteins for structural biology applications. Their use has enabled the structural investigation of a whole new set of targets including large, multi-domain and highly glycosylated eukaryotic cell surface receptors and their supra-molecular assemblies. We summarize the technical advances that have been made in mammalian expression technology and highlight some of the structural insights that have been obtained using these methods. Looking forward, it is clear that mammalian cell expression will provide exciting and unique opportunities for an integrative approach to the structural study of proteins, especially of human origin and medically relevant, by bridging the gap between the purified state and the cellular context. Copyright © 2013 Elsevier Ltd. All rights reserved.

  3. Two-dimensional imaging detectors for structural biology with X-ray lasers.

    Science.gov (United States)

    Denes, Peter

    2014-07-17

    Our ability to harness the advances in microelectronics over the past decade(s) for X-ray detection has resulted in significant improvements in the state of the art. Biology with X-ray free-electron lasers present daunting detector challenges: all of the photons arrive at the same time, and individual high peak power pulses must be read out shot-by-shot. Direct X-ray detection in silicon pixel detectors--monolithic or hybrid--are the standard for XFELs today. For structural biology, improvements are needed for today's 10-100 Hz XFELs, and further improvements are required for tomorrow's 10+ kHz XFELs. This article will discuss detector challenges, why they arise and ways to overcome them, along with the current state of the art. © 2014 The Author(s) Published by the Royal Society. All rights reserved.

  4. Form and function: Perspectives on structural biology and resources for the future

    Energy Technology Data Exchange (ETDEWEB)

    Vaughan, D. (ed.)

    1990-12-01

    The purpose of this study is largely to explore and expand on the thesis that biological structures and their functions are suited to. Form indeed follows function and if we are to understand the workings of a living system, with all that such an understanding promises, we must first seek to describe the structure of its parts. Descriptions of a few achievements of structural biology lay the groundwork, but the substance of this booklet is a discussion of important questions yet unanswered and opportunities just beyond our grasp. The concluding pages then outline a course of action in which the Department of Energy would exercise its responsibility to develop the major resources needed to extend our reach and to answer some of those unanswered questions. 22 figs.

  5. The RCSB Protein Data Bank: views of structural biology for basic and applied research and education.

    Science.gov (United States)

    Rose, Peter W; Prlić, Andreas; Bi, Chunxiao; Bluhm, Wolfgang F; Christie, Cole H; Dutta, Shuchismita; Green, Rachel Kramer; Goodsell, David S; Westbrook, John D; Woo, Jesse; Young, Jasmine; Zardecki, Christine; Berman, Helen M; Bourne, Philip E; Burley, Stephen K

    2015-01-01

    The RCSB Protein Data Bank (RCSB PDB, http://www.rcsb.org) provides access to 3D structures of biological macromolecules and is one of the leading resources in biology and biomedicine worldwide. Our efforts over the past 2 years focused on enabling a deeper understanding of structural biology and providing new structural views of biology that support both basic and applied research and education. Herein, we describe recently introduced data annotations including integration with external biological resources, such as gene and drug databases, new visualization tools and improved support for the mobile web. We also describe access to data files, web services and open access software components to enable software developers to more effectively mine the PDB archive and related annotations. Our efforts are aimed at expanding the role of 3D structure in understanding biology and medicine. © The Author(s) 2014. Published by Oxford University Press on behalf of Nucleic Acids Research.

  6. Structural Biology Meets Drug Resistance: An Overview on Multidrug Resistance Transporters

    DEFF Research Database (Denmark)

    Shaheen, Aqsa; Iqbal, Mazhar; Mirza, Osman

    2017-01-01

    . Research on the underlying causes of multidrug resistance in cancerous cells and later on in infectious bacteria revealed the involvement of integral membrane transporters, capable of recognizing a broad range of structurally different molecules as substrates and exporting them from the cell using cellular...... superfamilies, viz., ATP-binding cassette superfamily, major facilitator superfamily and resistance nodulation division superfamily are presented. Further, the future role of structural biology in improving our understanding of drug-transporter interactions and in designing novel inhibitors against MDR pump...... century, mankind has become aware and confronted with the emergence of antibiotic-resistant pathogens. In parallel to the failure of antibiotic therapy against infectious pathogens, there had been continuous reports of cancerous cells not responding to chemotherapy with increase in the duration of therapy...

  7. Integrated structural biology and molecular ecology of N-cycling enzymes from ammonia-oxidizing archaea.

    Science.gov (United States)

    Tolar, Bradley B; Herrmann, Jonathan; Bargar, John R; van den Bedem, Henry; Wakatsuki, Soichi; Francis, Christopher A

    2017-10-01

    Knowledge of the molecular ecology and environmental determinants of ammonia-oxidizing organisms is critical to understanding and predicting the global nitrogen (N) and carbon cycles, but an incomplete biochemical picture hinders in vitro studies of N-cycling enzymes. Although an integrative structural and dynamic characterization at the atomic scale would advance our understanding of function tremendously, structural knowledge of key N-cycling enzymes from ecologically relevant ammonia oxidizers is unfortunately extremely limited. Here, we discuss the challenges and opportunities for examining the ecology of ammonia-oxidizing organisms, particularly uncultivated Thaumarchaeota, through (meta)genome-driven structural biology of the enzymes ammonia monooxygenase (AMO) and nitrite reductase (NirK). © 2017 Society for Applied Microbiology and John Wiley & Sons Ltd.

  8. Physical activity and motor competence present a positive reciprocal longitudinal relationship across childhood and early adolescence

    DEFF Research Database (Denmark)

    Lima, Rodrigo A.; Pfeiffer, Karin; Larsen, Lisbeth R.

    2017-01-01

    Background: The current study evaluated the reciprocal longitudinal relationship between physical activity (PA) and motor competence (MC) and the potential mediation of cardiorespiratory endurance across 7 years. Methods: This was a 7-year longitudinal study, the Copenhagen School Child Intervent......Background: The current study evaluated the reciprocal longitudinal relationship between physical activity (PA) and motor competence (MC) and the potential mediation of cardiorespiratory endurance across 7 years. Methods: This was a 7-year longitudinal study, the Copenhagen School Child...

  9. Validation of Quantitative Structure-Activity Relationship (QSAR Model for Photosensitizer Activity Prediction

    Directory of Open Access Journals (Sweden)

    Sharifuddin M. Zain

    2011-11-01

    Full Text Available Photodynamic therapy is a relatively new treatment method for cancer which utilizes a combination of oxygen, a photosensitizer and light to generate reactive singlet oxygen that eradicates tumors via direct cell-killing, vasculature damage and engagement of the immune system. Most of photosensitizers that are in clinical and pre-clinical assessments, or those that are already approved for clinical use, are mainly based on cyclic tetrapyrroles. In an attempt to discover new effective photosensitizers, we report the use of the quantitative structure-activity relationship (QSAR method to develop a model that could correlate the structural features of cyclic tetrapyrrole-based compounds with their photodynamic therapy (PDT activity. In this study, a set of 36 porphyrin derivatives was used in the model development where 24 of these compounds were in the training set and the remaining 12 compounds were in the test set. The development of the QSAR model involved the use of the multiple linear regression analysis (MLRA method. Based on the method, r2 value, r2 (CV value and r2 prediction value of 0.87, 0.71 and 0.70 were obtained. The QSAR model was also employed to predict the experimental compounds in an external test set. This external test set comprises 20 porphyrin-based compounds with experimental IC50 values ranging from 0.39 µM to 7.04 µM. Thus the model showed good correlative and predictive ability, with a predictive correlation coefficient (r2 prediction for external test set of 0.52. The developed QSAR model was used to discover some compounds as new lead photosensitizers from this external test set.

  10. Probing structure-antifouling activity relationships of polyacrylamides and polyacrylates.

    Science.gov (United States)

    Zhao, Chao; Zhao, Jun; Li, Xiaosi; Wu, Jiang; Chen, Shenfu; Chen, Qiang; Wang, Qiuming; Gong, Xiong; Li, Lingyan; Zheng, Jie

    2013-07-01

    We have synthesized two different polyacrylamide polymers with amide groups (polySBAA and polyHEAA) and two corresponding polyacrylate polymers without amide groups (polySBMA and polyHEA), with particular attention to the evaluation of the effect of amide group on the hydration and antifouling ability of these systems using both computational and experimental approaches. The influence of polymer architectures of brushes, hydrogels, and nanogels, prepared by different polymerization methods, on antifouling performance is also studied. SPR and ELISA data reveal that all polymers exhibit excellent antifouling ability to repel proteins from undiluted human blood serum/plasma, and such antifouling ability can be further enhanced by presenting amide groups in polySBAA and polyHEAA as compared to polySBMA and polyHEA. The antifouling performance is positively correlated with the hydration properties. Simulations confirm that four polymers indeed have different hydration characteristics, while all presenting a strong hydration overall. Integration of amide group with pendant hydroxyl or sulfobetaine group in polymer backbones is found to increase their surface hydration of polymer chains and thus to improve their antifouling ability. Importantly, we present a proof-of-concept experiment to synthesize polySBAA nanogels, which show a switchable property between antifouling and pH-responsive functions driven by acid-base conditions, while still maintaining high stability in undiluted fetal bovine serum and minimal toxicity to cultured cells. This work provides important structural insights into how very subtle structural changes in polymers can yield great improvement in biological activity, specifically the inclusion of amide group in polymer backbone/sidechain enables to obtain antifouling materials with better performance for biomedical applications. Copyright © 2013 Elsevier Ltd. All rights reserved.

  11. Maturational differences in physical self- perceptions and the relationship with physical activity in early adolescent girls.

    Science.gov (United States)

    Niven, Alisa G; Fawkner, Samantha G; Knowles, Anne-Marie; Stephenson, Claire

    2007-11-01

    This cross-sectional study examined the relationship between physical self-perceptions (PSPs), maturation, and physical activity and compared the strength of the relationships of biological and chronological age with PSPs in early adolescent girls (N = 208; mean age = 11.83 +/- 0.39 years). Participants completed the Physical Activity Questionnaire for Older Children, the Children's Physical Self-Perception Profile, and the Pubertal Development Scale. Results indicated that PSPs were significantly and moderately correlated with physical activity. There were no differences in physical activity between maturation stages. Girls who were in the early stages of maturation had significantly more positive perceptions of body attractiveness and physical self-worth than girls in the mid stages of maturation. There was no evidence of a relationship between PSPs and chronological age. This study provided further support for the relationship between PSPs and physical activity and the relationship between maturation and aspects of PSPs. In this age group, maturation does not appear to be related to physical activity or the PSPs most strongly influential on physical activity behavior.

  12. The practice of active rest by workplace units improves personal relationships, mental health, and physical activity among workers

    OpenAIRE

    Michishita, Ryoma; Jiang, Ying; Ariyoshi, Daisuke; Yoshida, Marie; Moriyama, Hideko; Yamato, Hiroshi

    2016-01-01

    Aim: This study was designed to clarify the effects of active rest, with a focus on the practice of short-time group exercise by workplace units, on personal relationships, mental health, physical activity, and work ability among workers. Methods: Fifty-nine white-collar workers (40 males and 19 females) performed our active rest (short-time exercise) program, which consists of warm-up, cognitive functional training, aerobic exercise, resistance training and cool-down for 10 minutes per day, ...

  13. Relationship between beliefs, motivation, and worries about physical activity and physical activity participation in persons with rheumatoid arthritis.

    Science.gov (United States)

    Ehrlich-Jones, Linda; Lee, Jungwha; Semanik, Pamela; Cox, Cheryl; Dunlop, Dorothy; Chang, Rowland W

    2011-12-01

    To determine the relationship between beliefs, motivation, and worries about physical activity and physical activity participation in persons with rheumatoid arthritis (RA). A cross-sectional study used baseline data from 185 adults with RA enrolled in a randomized clinical trial assessing the effectiveness of an intervention to promote physical activity. Data included patients' self-reported beliefs that physical activity can be beneficial for their disease, motivation for physical activity participation, worries about physical activity participation, and average daily accelerometer counts of activity over a week's time. Body mass index (BMI), sex, age, race, and disease activity were measured as potential statistical moderators of physical activity. Physical activity participation was greater for those with higher scores on scales measuring beliefs that physical activity is beneficial for their disease (P for trend = 0.032) and motivation for physical activity participation (P for trend = 0.007) when adjusted for age, sex, BMI, race, and disease activity. There was a positive but nonsignificant trend in physical activity participation in relation to worries. Stronger beliefs that physical activity can be helpful for managing disease and increased motivation to engage in physical activity are related to higher levels of physical activity participation. These data provide a preliminary empirical rationale for why interventions targeting these concepts should lead to improved physical activity participation in adults with RA. Copyright © 2011 by the American College of Rheumatology.

  14. Relationships between fundamental movement skills and objectively measured physical activity in preschool children.

    Science.gov (United States)

    Cliff, Dylan P; Okely, Anthony D; Smith, Leif M; McKeen, Kim

    2009-11-01

    Gender differences in cross-sectional relationships between fundamental movement skill (FMS) subdomains (locomotor skills, object-control skills) and physical activity were examined in preschool children. Forty-six 3- to 5-year-olds (25 boys) had their FMS video assessed (Test of Gross Motor Development II) and their physical activity objectively monitored (Actigraph 7164 accelerometers). Among boys, object-control skills were associated with physical activity and explained 16.9% (p = .024) and 13.7% (p = .049) of the variance in percent of time in moderate-to-vigorous physical activity (MVPA) and total physical activity, respectively, after controlling for age, SES and z-BMI. Locomotor skills were inversely associated with physical activity among girls, and explained 19.2% (p = .023) of the variance in percent of time in MVPA after controlling for confounders. Gender and FMS subdomain may influence the relationship between FMS and physical activity in preschool children.

  15. Quantitative structure-activity relationship of some 1-benzylbenzimidazole derivatives as antifungal agents

    Directory of Open Access Journals (Sweden)

    Podunavac-Kuzmanović Sanja O.

    2007-01-01

    Full Text Available In the present study, the antifungal activity of some 1-benzylbenzimidazole derivatives against yeast Saccharomyces cerevisiae was investigated. The tested benzimidazoles displayed in vitro antifungal activity and minimum inhibitory concentration (MIC was determined for all the compounds. Quantitative structure-activity relationship (QSAR has been used to study the relationships between the antifungal activity and lipophilicity parameter, logP, calculated by using CS Chem-Office Software version 7.0. The results are discussed on the basis of statistical data. The best QSAR model for prediction of antifungal activity of the investigated series of benzimidazoles was developed. High agreement between experimental and predicted inhibitory values was obtained. The results of this study indicate that the lipophilicity parameter has a significant effect on antifungal activity of this class of compounds, which simplify design of new biologically active molecules.

  16. Relationship among Phosphorus Circulation Activity, Bacterial Biomass, pH, and Mineral Concentration in Agricultural Soil

    Directory of Open Access Journals (Sweden)

    Dinesh Adhikari

    2017-12-01

    Full Text Available Improvement of phosphorus circulation in the soil is necessary to enhance phosphorus availability to plants. Phosphorus circulation activity is an index of soil’s ability to supply soluble phosphorus from organic phosphorus in the soil solution. To understand the relationship among phosphorus circulation activity; bacterial biomass; pH; and Fe, Al, and Ca concentrations (described as mineral concentration in this paper in agricultural soil, 232 soil samples from various agricultural fields were collected and analyzed. A weak relationship between phosphorus circulation activity and bacterial biomass was observed in all soil samples (R2 = 0.25, and this relationship became significantly stronger at near-neutral pH (6.0–7.3; R2 = 0.67. No relationship between phosphorus circulation activity and bacterial biomass was observed at acidic (pH < 6.0 or alkaline (pH > 7.3 pH. A negative correlation between Fe and Al concentrations and phosphorus circulation activity was observed at acidic pH (R2 = 0.72 and 0.73, respectively, as well as for Ca at alkaline pH (R2 = 0.64. Therefore, bacterial biomass, pH, and mineral concentration should be considered together for activation of phosphorus circulation activity in the soil. A relationship model was proposed based on the effects of bacterial biomass and mineral concentration on phosphorus circulation activity. The suitable conditions of bacterial biomass, pH, and mineral concentration for phosphorus circulation activity could be estimated from the relationship model.

  17. Relationship between metabolism and ovarian activity in dairy cows with different dry period lengths

    NARCIS (Netherlands)

    Chen, J.C.; Soede, N.M.; Dorland, van H.A.; Remmelink, G.J.; Bruckmaier, R.M.; Kemp, B.; Knegsel, van A.T.M.

    2015-01-01

    The objectives of the present study were to evaluate the effects of dry period length on ovarian activity in cows fed a lipogenic or a glucogenic diet within 100 days in milk (DIM) and to determine relationships between ovarian activity and energy balance and metabolic status in early lactation.

  18. Relationships among Physical Activity Levels, Psychomotor, Psychosocial, and Cognitive Development of Primary Education Students.

    Science.gov (United States)

    Isler, Ayse Kin; Asci, F. Hulya; Kosar, S. Nazan

    2002-01-01

    Investigated the relationships of physical activity levels and psychomotor, psychosocial, and cognitive development among Turkish elementary school students. Student evaluations indicated that physical activity level was an important factor in determining student psychomotor development, but it was not important in determining psychosocial and…

  19. The Relationship between Engagement in Cocurricular Activities and Academic Performance: Exploring Gender Differences

    Science.gov (United States)

    Zacherman, Avi; Foubert, John

    2014-01-01

    The effects of time spent in cocurricular activities on academic performance was tested. A curvilinear relationship between hours per week spent involved in cocurricular activities and grade point average was discovered such that a low amount of cocurricular involvement was beneficial to grades, while a high amount can potentially hurt academic…

  20. Development of Romantic Relationships and Sexual Activity in Young Adults With Cerebral Palsy: A Longitudinal Study

    NARCIS (Netherlands)

    Wiegerink, D.J.; Stam, H.J.; Gorter, J.W.; Cohen-Kettenis, P.T.; Roebroeck, M.E.

    2010-01-01

    Objectives: To describe the development of romantic relationships and sexual activity of young adults with cerebral palsy (CP), to investigate whether this development is associated with demographic and physical characteristics, and to compare the sexual activity of this group with an

  1. Calculation of Quantitative Structure-Activity Relationship Descriptors of Artemisinin Derivatives

    Directory of Open Access Journals (Sweden)

    Jambalsuren Bayarmaa

    2008-06-01

    Full Text Available Quantitative structure-activity relationships are based on the construction of predictive models using a set of known molecules and associated activity value. This accurate methodology, developed with adequate mathematical and computational tools, leads to a faster, cheaper and more comprehensive design of new products, reducing the experimental synthesis and testing on animals. Preparation of the QSAR models of artemisinin derivatives was carried out by the genetic function algorithm (GFA method for 91 molecules. The results show some relationships to the observed antimalarial activities of the artemisinin derivatives. The most statistically signi fi cant regression equation obtained from the fi nal GFA relates to two molecular descriptors.

  2. Structure-activity relationship studies of the aromatic positions in cyclopentapeptide CXCR4 antagonists

    DEFF Research Database (Denmark)

    Mungalpara, Jignesh; Zachariassen, Zack G; Thiele, Stefanie

    2013-01-01

    , and autoimmune diseases. While the structure-activity relationships for Arg(1), Arg(2), and Gly(4) are well established, less is understood about the roles of the aromatic residues 2-Nal(3) and D-Tyr(5). Here we report further structure-activity relationship studies of these two positions, which showed that (i......) the distal aromatic ring of the 2-Nal(3) side chain is required in order to maintain high potency and (ii) replacement of D-Tyr(5) with conformationally constrained analogues results in significantly reduced activity. However, a simplified analogue that contained Gly instead of D-Tyr(5) was only 13-fold less...

  3. Structure-Activity Relationships on the Molecular Descriptors Family Project at the End

    Directory of Open Access Journals (Sweden)

    Lorentz JÄNTSCHI

    2007-12-01

    Full Text Available Molecular Descriptors Family (MDF on the Structure-Activity Relationships (SAR, a promising approach in investigation and quantification of the link between 2D and 3D structural information and the activity, and its potential in the analysis of the biological active compounds is summarized. The approach, attempts to correlate molecular descriptors family generated and calculated on a set of biological active compounds with their observed activity. The estimation as well as prediction abilities of the approach are presented. The obtained MDF SAR models can be used to predict the biological activity of unknown substrates in a series of compounds.

  4. An improved age-activity relationship for cool stars older than a gigayear

    DEFF Research Database (Denmark)

    Booth, R. S.; Poppenhaeger, K.; Watson, C. A.

    2017-01-01

    Stars with convective envelopes display magnetic activity, which decreases over time due to the magnetic braking of the star. This age dependence of magnetic activity is well studied for younger stars, but the nature of this dependence for older stars is not well understood. This is mainly because...... absolute stellar ages for older stars are hard to measure. However, relatively accurate stellar ages have recently come into reach through asteroseismology. In this work, we present X-ray luminosities, which are a measure for magnetic activity displayed by the stellar coronae, for 24 stars with well......-determined ages older than a gigayear. We find 14 stars with detectable X-ray luminosities and use these to calibrate the age-activity relationship. We find a relationship between stellar X-ray luminosity, normalized by the stellar surface area, and age that is steeper than the relationships found for younger...

  5. Quantitative Structure-Activity Relationships and Docking Studies of Calcitonin Gene-Related Peptide Antagonists

    DEFF Research Database (Denmark)

    Jenssen, Håvard; Mehrabian, Mohadeseh; Kyani, Anahita

    2012-01-01

    Defining the role of calcitonin gene-related peptide in migraine pathogenesis could lead to the application of calcitonin gene-related peptide antagonists as novel migraine therapeutics. In this work, quantitative structure-activity relationship modeling of biological activities of a large range...... of calcitonin gene-related peptide antagonists was performed using a panel of physicochemical descriptors. The computational studies evaluated different variable selection techniques and demonstrated shuffling stepwise multiple linear regression to be superior over genetic algorithm-multiple linear regression....... The linear quantitative structure-activity relationship model revealed better statistical parameters of cross-validation in comparison with the non-linear support vector regression technique. Implementing only five peptide descriptors into this linear quantitative structure-activity relationship model...

  6. Characteristics of activities that affect the development of women's same-sex relationships.

    Science.gov (United States)

    Davis-Delano, Laurel R

    2014-01-01

    The author utilized semistructured interviews with 56 women to explore how a wide range of activities affected the development of the participants' same-sex attractions and relationships. The researcher was able to identify and describe some aspects of the process by which eight characteristics of activities that are more or less present in various social contexts have the potential to impact whether these contexts are more or less conducive or hindering to the development of women's same-sex attractions and relationships. Activities were more apt to nurture the development of the participants' same-sex attractions and relationships when the activity (a) included lesbians, (b) was composed primarily of women, (c) affirmed women, (d) facilitated bonding, (e) featured a climate of acceptance of lesbians/gays/bisexuals, (f) did not feature a climate that emphasized heteronormativity, (g) was perceived as gender neutral, and (h) generated or drew participants who were similar to each other.

  7. Relationship between multimorbidity and physical activity: Secondary analysis from the Quebec health survey

    Directory of Open Access Journals (Sweden)

    Soubhi Hassan

    2008-09-01

    Full Text Available Abstract Background Abundant literature supports the beneficial effects of physical activity for improving health of people with chronic diseases. The relationship between multimorbidity and physical activity levels, however, has been little evaluated. The purpose of the current exploratory study was to examine the relationship between a multimorbidity and physical activity levels, and b long-term limitations on activity, self-rated general health, psychological distress, and physical activity levels for each sex in adults, after age, education, income, and employment factors were controlled for. Methods Data from the Quebec Health Survey 1998 were used. The sample included 16,782 adults 18–69 yr of age. Independent variables were multimorbidity, long-term limitations on activity, self-rated general health, and psychological distress. The dependent variable was physical activity levels. Links between the independent and dependent variables were assessed separately for men and women with multinomial regressions while accounting for the survey sampling design and household clustering. Results About 46% of the participants were men. Multimorbidity was not associated with physical activity levels for either men or women. Men and women with long-term limitations on activity and with poor-to-average self-rated general health were less likely to be physically active. No relationship between psychological distress and physical activity was found for men. Women with high levels of psychological distress were less likely to be physically active. Conclusion Multimorbidity was not associated with physical activity levels in either sex, when age, education, income, and employment factors were controlled for. Long-term limitations on activity and poor-to-average self-rated general health seem related to a reduction in physical activity levels for both sexes, whereas psychological distress was associated with a reduction in physical activity levels only

  8. A review of the global relationship among freshwater fish, autotrophic activity, and regional climate

    Science.gov (United States)

    Deines, Andrew M.; Bunnell, David B.; Rogers, Mark W.; Beard, T. Douglas; Taylor, William W.

    2015-01-01

    The relationship between autotrophic activity and freshwater fish populations is an important consideration for ecologists describing trophic structure in aquatic communities, fisheries managers tasked with increasing sustainable fisheries development, and fish farmers seeking to maximize production. Previous studies of the empirical relationships of autotrophic activity and freshwater fish yield have found positive relationships but were limited by small sample sizes, small geographic scopes, and the inability to compare patterns among many types of measurement techniques. Individual studies and reviews have also lacked consistent consideration of regional climate factors which may inform relationships between fisheries and autotrophic activity. We compiled data from over 700 freshwater systems worldwide and used meta-analysis and linear models to develop a comprehensive global synthesis between multiple metrics of autotrophic activity, fisheries, and climate indicators. Our results demonstrate that multiple metrics of fish (i.e., catch per unit effort, yield, and production) increase with autotrophic activity across a variety of fisheries. At the global scale additional variation in this positive relationship can be ascribed to regional climate differences (i.e., temperature and precipitation) across systems. Our results provide a method and proof-of-concept for assessing inland fisheries production at the global scale, where current estimates are highly uncertain, and may therefore inform the continued sustainable use of global inland fishery resources.

  9. Biological activity of Stevia rebaudiana Bertoni and their relationship to health.

    Science.gov (United States)

    Ruiz-Ruiz, Jorge Carlos; Moguel-Ordoñez, Yolanda Beatriz; Segura-Campos, Maira Rubi

    2017-08-13

    The leaves of Stevia rebaudiana Bertoni has nutrients and phytochemicals, which make it an adequate source for the extraction and production of functional food ingredients. Preclinical and clinical studies suggest therapeutic and pharmacological applications for stevia and their extracts because they are not toxic and exhibit several biological activities. This review presents the biological activity of Stevia rebaudiana Bertoni and their relationship to antidiabetic, anticariogenic, antioxidant, hypotensive, antihypertensive, antimicrobial, anti-inflammatory and antitumor activities. Consumption and adverse effects were also reviewed.

  10. The relationship between fundamental movement skills and the extent of daily physical activity in preschool children

    OpenAIRE

    佐々木, 玲子; 石沢, 順子; 楠原, 慶子; 奥山, 靜代

    2013-01-01

    Fundamental movement skills are significantly associated with habitual physical activity. Recently, it has become clear that children have become less physically active than in the past, and some studies have shown that children's fundamental movement skills have been declining in recent decades. Human movements have various characteristics, and not all movement skills are associated with physical activity level. In this study, we investigated the relationship between 5 fundamental movements ...

  11. New developments in high field electron paramagnetic resonance with applications in structural biology

    International Nuclear Information System (INIS)

    Bennati, Marina; Prisner, Thomas F

    2005-01-01

    Recent developments in microwave technologies have led to a renaissance of electron paramagnetic resonance (EPR) due to the implementation of new spectrometers operating at frequencies ≥90 GHz. EPR at high fields and high frequencies (HF-EPR) has been established up to THz (very high frequency (VHF) EPR) in continuous wave (cw) operation and up to about 300 GHz in pulsed operation. To date, its most prominent application field is structural biology. This review article first gives an overview of the theoretical basics and the technical aspects of HF-EPR methodologies, such as cw and pulsed HF-EPR, as well as electron nuclear double resonance at high fields (HF-ENDOR). In the second part, the article illustrates different application areas of HF-EPR in studies of protein structure and function. In particular, HF-EPR has delivered essential contributions to disentangling complex spectra of radical cofactors or reaction intermediates in photosynthetic reaction centres, radical enzymes (such as ribonucleotide reductase) and in metalloproteins. Furthermore, HF-EPR combined with site-directed spin labelling in membranes and soluble proteins provides new methods of investigating complex molecular dynamics and intermolecular distances

  12. A versatile and efficient high-throughput cloning tool for structural biology.

    Science.gov (United States)

    Geertsma, Eric R; Dutzler, Raimund

    2011-04-19

    Methods for the cloning of large numbers of open reading frames into expression vectors are of critical importance for challenging structural biology projects. Here we describe a system termed fragment exchange (FX) cloning that facilitates the high-throughput generation of expression constructs. The method is based on a class IIS restriction enzyme and negative selection markers. FX cloning combines attractive features of established recombination- and ligation-independent cloning methods: It allows the straightforward transfer of an open reading frame into a variety of expression vectors and is highly efficient and very economic in its use. In addition, FX cloning avoids the common but undesirable feature of significantly extending target open reading frames with cloning related sequences, as it leaves a minimal seam of only a single extra amino acid to either side of the protein. The method has proven to be very robust and suitable for all common pro- and eukaryotic expression systems. It considerably speeds up the generation of expression constructs compared to traditional methods and thus facilitates a broader expression screening.

  13. Current strategies for protein production and purification enabling membrane protein structural biology.

    Science.gov (United States)

    Pandey, Aditya; Shin, Kyungsoo; Patterson, Robin E; Liu, Xiang-Qin; Rainey, Jan K

    2016-12-01

    Membrane proteins are still heavily under-represented in the protein data bank (PDB), owing to multiple bottlenecks. The typical low abundance of membrane proteins in their natural hosts makes it necessary to overexpress these proteins either in heterologous systems or through in vitro translation/cell-free expression. Heterologous expression of proteins, in turn, leads to multiple obstacles, owing to the unpredictability of compatibility of the target protein for expression in a given host. The highly hydrophobic and (or) amphipathic nature of membrane proteins also leads to challenges in producing a homogeneous, stable, and pure sample for structural studies. Circumventing these hurdles has become possible through the introduction of novel protein production protocols; efficient protein isolation and sample preparation methods; and, improvement in hardware and software for structural characterization. Combined, these advances have made the past 10-15 years very exciting and eventful for the field of membrane protein structural biology, with an exponential growth in the number of solved membrane protein structures. In this review, we focus on both the advances and diversity of protein production and purification methods that have allowed this growth in structural knowledge of membrane proteins through X-ray crystallography, nuclear magnetic resonance (NMR) spectroscopy, and cryo-electron microscopy (cryo-EM).

  14. The structural biology center at the APS: an integrated user facility for macromolecular crystallography

    International Nuclear Information System (INIS)

    Rosenbaum, G.; Westbrook, E.M.

    1997-01-01

    The Structural Biology Center (SBC) has developed and operates a sector (undulator and bending magnet) of the APS as a user facility for macromolecular crystallography. Crystallographically determined structures of proteins, nucleic acids and their complexes with proteins, viruses, and complexes between macromolecules and small ligands have become of central importance in molecular and cellular biology. Major design goals were to make the extremely high brilliance of the APS available for brilliance limited studies, and to achieve a high throughput of less demanding studies, as well as optimization for MAS-phasing. Crystal samples will include extremely small crystals, crystals with large unit cells (viruses, ribosomes, etc.) and ensembles of closely similar crystal structures for drug design, protein engineering, etc. Data are recorded on a 3000x3000 pixel CCD-area detector (optionally on image plates). The x-ray optics of both beamlines has been designed to produce a highly demagnified image of the source in order to match the focal size with the sizes of the sample and the resolution element of the detector. Vertical focusing is achieved by a flat, cylindrically bent mirror. Horizontal focusing is achieved by sagitally bending the second crystal of the double crystal monochromator. Monochromatic fluxes of 1.3 * 10 13 ph/s into focal sizes of 0.08 mm (horizontal)x0.04 mm (vertical) FWHM (flux density 3.5 * 10 15 ph/s/mm 2 ) have been recorded.copyright 1997 American Institute of Physics

  15. Electron-topological investigation of the structure-antitumor activity relationship of thiosemicarbazone derivatives.

    Science.gov (United States)

    Dimoglo, A S; Chumakov, Y M; Dobrova, B N; Saracoglu, M

    1997-04-01

    In the frameworks of the electron-topological method (ETM) the structure-antitumor activity relationship was investigated for a series of thiosemicarbazone derivatives. The series included 70 compounds. Conformational analysis and quantum-chemical calculations were carried out for each compound. The revealed activity feature showed a satisfactory description of the class of active compounds according to two different parameters P and alpha estimating the probabilities of the feature realization in the class of active compounds (they are equal to 0.94 and 0.86, correspondingly). The results of testing demonstrated the high ability of ETM in predicting the activity investigated.

  16. Weather and children's physical activity; how and why do relationships vary between countries?

    Science.gov (United States)

    Harrison, Flo; Goodman, Anna; van Sluijs, Esther M F; Andersen, Lars Bo; Cardon, Greet; Davey, Rachel; Janz, Kathleen F; Kriemler, Susi; Molloy, Lynn; Page, Angie S; Pate, Russ; Puder, Jardena J; Sardinha, Luis B; Timperio, Anna; Wedderkopp, Niels; Jones, Andy P

    2017-05-30

    Globally most children do not engage in enough physical activity. Day length and weather conditions have been identified as determinants of physical activity, although how they may be overcome as barriers is not clear. We aim to examine if and how relationships between children's physical activity and weather and day length vary between countries and identify settings in which children were better able to maintain activity levels given the weather conditions they experienced. In this repeated measures study, we used data from 23,451 participants in the International Children's Accelerometry Database (ICAD). Daily accelerometer-measured physical activity (counts per minute; cpm) was matched to local weather conditions and the relationships assessed using multilevel regression models. Multilevel models accounted for clustering of days within occasions within children within study-cities, and allowed us to explore if and how the relationships between weather variables and physical activity differ by setting. Increased precipitation and wind speed were associated with decreased cpm while better visibility and more hours of daylight were associated with increased cpm. Models indicated that increases in these variables resulted in average changes in mean cpm of 7.6/h of day length, -13.2/cm precipitation, 10.3/10 km visibility and -10.3/10kph wind speed (all p European countries and Melbourne, Australia were the most active, and also better maintained their activity levels given the weather conditions they experienced compared to those in the US and Western Europe. We found variation in the relationship between weather conditions and physical activity between ICAD studies and settings. Children in Northern Europe and Melbourne, Australia were not only more active on average, but also more active given the weather conditions they experienced. Future work should consider strategies to mitigate the impacts of weather conditions, especially among young children, and

  17. [The bidirectional relationship between physical activity and sleep in depressed versus non-depressed individuals].

    Science.gov (United States)

    Oude Oosterik, N A M; Bouwmans, M E J; de Groot, I W; Bos, E H; de Jonge, P

    Sleep and physical activity are related, but the direction of this relationship is unclear and it is not known whether the direction differs in depressed and non-depressed persons. To study the bidirectional relationship between physical activity and sleep in daily life by making repeated measurements in depressed and non-depressed people. Every day for 30 consecutive days each depressed (N = 27) and non-depressed (N = 27) participant in our study had to complete an electronic questionnaire relating to subjective sleep quality and sleep duration and were required to wear an accelerometer that recorded physical activity. Multi-level analysis showed that an increase in subjective sleep duration resulted in a decrease in physical activity. The differences between individuals with regard to the direction and strength of this relationship were significant. Changes in physical activity did not predict changes in sleep quality or sleep duration. We did not find any differences in the relationships for depressed and non-depressed participants. Change in sleep duration predicts change in physical activity, although there was significant heterogeneity in the results for individuals. Our findings underline the importance of further research and of the development of interventions that are tailored to the precise needs of the individual patient.

  18. Athlete and Coach Relationship as a Factor of the Success in Sports Activities

    Directory of Open Access Journals (Sweden)

    Svetlova A.A.,

    2014-11-01

    Full Text Available We present the results of a theoretical analysis of the psychological bases of success of athletes. We provide an overview of studies of the factors influencing the success of the activities in the sport. Sports activities are considered as a joint activity of athlete and coach, the success of which is affected by the personal qualities and characteristics of the relationship of its members. We summarize the main approaches to the study of personality and social psychological aspects of successful athletes and coaches. As the main factors in the success of sports activities, we considered individual psychological characteristics of athletes (motives, attitudes, modes of behavior and response, and socio-psychological characteristics of the interaction of coach and athlete (leadership style, the nature of interpersonal relationships and role expectations. We emphasize the importance of mutual role expectations of athlete and coach to achieve high results of sports activity.

  19. Inverse relationship between physical activity and arterial stiffness in adults with hypertension.

    Science.gov (United States)

    O'Donovan, Cuisle; Lithander, Fiona E; Raftery, Tara; Gormley, John; Mahmud, Azra; Hussey, Juliette

    2014-02-01

    Physical activity has beneficial effects on arterial stiffness among healthy adults. There is a lack of data on this relationship in adults with hypertension. The majority of studies which have examined physical activity and arterial stiffness have used subjective measures of activity. The aim of this study was to investigate the relationship between objectively measured habitual physical activity and arterial stiffness in individuals with newly diagnosed essential hypertension. Adults attending an outpatient hypertension clinic were recruited into this cross sectional study. Physical activity was measured using a triaxial accelerometer. Pulse wave velocity (PWV) and augmentation index (AIx) were measured using applanation tonometry. Participant's full lipid profile and glucose were determined through the collection of a fasting blood sample. Fifty-three adults [51(14) years, 26 male] participated, 16 of whom had the metabolic syndrome. Inactivity was positively correlated with PWV (r = .53, P arterial stiffness among adults with hypertension.

  20. ON THE SCATTER IN THE RADIUS-LUMINOSITY RELATIONSHIP FOR ACTIVE GALACTIC NUCLEI

    Energy Technology Data Exchange (ETDEWEB)

    Kilerci Eser, E.; Vestergaard, M. [Dark Cosmology Centre, Niels Bohr Institute, University of Copenhagen, Juliane Maries Vej 30, DK-2100 Copenhagen Ø (Denmark); Peterson, B. M.; Denney, K. D. [Department of Astronomy, The Ohio State University, 140 West 18th Avenue, Columbus, OH 43210 (United States); Bentz, M. C., E-mail: ecekilerci@dark-cosmology.dk, E-mail: vester@dark-cosmology.dk, E-mail: kelly@astronomy.ohio-state.edu, E-mail: peterson@astronomy.ohio-state.edu, E-mail: bentz@chara.gsu.edu [Department of Physics and Astronomy, Georgia State University, Atlanta, GA 30303 (United States)

    2015-03-01

    We investigate and quantify the observed scatter in the empirical relationship between the broad line region size R and the luminosity of the active galactic nucleus, in order to better understand its origin. This study is motivated by the indispensable role of this relationship in the mass estimation of cosmologically distant black holes, but may also be relevant to the recently proposed application of this relationship for measuring cosmic distances. We study six nearby reverberation-mapped active galactic nuclei (AGNs) for which simultaneous UV and optical monitoring data exist. We also examine the long-term optical luminosity variations of the Seyfert 1 galaxy NGC 5548 and employ Monte Carlo simulations to study the effects of the intrinsic variability of individual objects on the scatter in the global relationship for a sample of ∼40 AGNs. We find the scatter in this relationship has a correctable dependence on color. For individual AGNs, the size of the Hβ emitting region has a steeper dependence on the nuclear optical luminosity than on the UV luminosity, which can introduce a scatter of ∼0.08 dex into the global relationship, due the nonlinear relationship between the variations in the ionizing continuum and those in the optical continuum. Also, our analysis highlights the importance of understanding and minimizing the scatter in the relationship traced by the intrinsic variability of individual AGNs since it propagates directly into the global relationship. We find that using the UV luminosity as a substitute for the ionizing luminosity can reduce a sizable fraction of the current observed scatter of ∼0.13 dex.

  1. ON THE SCATTER IN THE RADIUS-LUMINOSITY RELATIONSHIP FOR ACTIVE GALACTIC NUCLEI

    International Nuclear Information System (INIS)

    Kilerci Eser, E.; Vestergaard, M.; Peterson, B. M.; Denney, K. D.; Bentz, M. C.

    2015-01-01

    We investigate and quantify the observed scatter in the empirical relationship between the broad line region size R and the luminosity of the active galactic nucleus, in order to better understand its origin. This study is motivated by the indispensable role of this relationship in the mass estimation of cosmologically distant black holes, but may also be relevant to the recently proposed application of this relationship for measuring cosmic distances. We study six nearby reverberation-mapped active galactic nuclei (AGNs) for which simultaneous UV and optical monitoring data exist. We also examine the long-term optical luminosity variations of the Seyfert 1 galaxy NGC 5548 and employ Monte Carlo simulations to study the effects of the intrinsic variability of individual objects on the scatter in the global relationship for a sample of ∼40 AGNs. We find the scatter in this relationship has a correctable dependence on color. For individual AGNs, the size of the Hβ emitting region has a steeper dependence on the nuclear optical luminosity than on the UV luminosity, which can introduce a scatter of ∼0.08 dex into the global relationship, due the nonlinear relationship between the variations in the ionizing continuum and those in the optical continuum. Also, our analysis highlights the importance of understanding and minimizing the scatter in the relationship traced by the intrinsic variability of individual AGNs since it propagates directly into the global relationship. We find that using the UV luminosity as a substitute for the ionizing luminosity can reduce a sizable fraction of the current observed scatter of ∼0.13 dex

  2. Inhibition of [gamma]-endorphin generating endopeptidase activity of rat brain by peptides: Structure activity relationship

    NARCIS (Netherlands)

    Lebouille, J.L.M.; Visser, W.H.; Hendriks, R.W.; Nispen, J.W. van; Greven, H.M.; Burbach, J.P.H.

    1985-01-01

    Gamma-Endorphin generating endopeptidase (gammaEGE) activity is an enzyme activity which converts beta-endorphin into gamma-endorphin and beta-endorphin-(18–31). The inhibitory potency on gammaEGE activity of neuropeptides and analogues or fragments of neuropeptides was tested. Dynorphin-(1–13)

  3. Anti-proliferation activity of terpenoids isolated from Euphorbia kansui in human cancer cells and their structure-activity relationship.

    Science.gov (United States)

    Hou, Jin-Jun; Shen, Yao; Yang, Zhou; Fang, Lin; Cai, Lu-Ying; Yao, Shuai; Long, Hua-Li; Wu, Wan-Ying; Guo, De-An

    2017-10-01

    Euphorbia kansui is a commonly used traditional Chinese medicine for the treatment of edema, pleural effusion, and asthma, etc. According to the previous researches, terpenoids in E. kansui possess various biological activities, e.g., anti-virus, anti-allergy, antitumor effects. In this work, twenty five terpenoids were isolated from E. kansui, including thirteen ingenane- and eight jatrophane-type diterpenoids (with two new compounds, kansuinin P and Q) and four triterpenoids. Eighteen of them were analyzed by MTS assay for in vitro anticancer activity in five human cancer cell lines. Structure-activity relationship for 12 ingenane-type diterpenoids in colorectal cancer Colo205 cells were preliminary studied. Significant anti-proliferation activities were observed in human melanoma cells breast cancer MDA-MB-435 cells and Colo205 cells. More than half of the isolated ingenane-type diterpenoids showed inhibitory activities in MDA-MB-435 cells. Eight ingenane- and one jatrophane-type diterpenoids possessed much lower IC 50 values in MDA-MB-435 cells than positive control staurosporine. Preliminary structure-activity relationship analysis showed that substituent on position 20 was important for the activity of ingenane-type diterpenoids in Colo205 cells and substituent on position 3 contributed more significant biological activity of the compounds than that on position 5 in both MDA-MB-435 and Colo205 cells. Copyright © 2017 China Pharmaceutical University. Published by Elsevier B.V. All rights reserved.

  4. Relationship between skin temperature and muscle activation during incremental cycle exercise.

    Science.gov (United States)

    Priego Quesada, Jose I; Carpes, Felipe P; Bini, Rodrigo R; Salvador Palmer, Rosario; Pérez-Soriano, Pedro; Cibrián Ortiz de Anda, Rosa M

    2015-02-01

    While different studies showed that better fitness level adds to the efficiency of the thermoregulatory system, the relationship between muscular effort and skin temperature is still unknown. Therefore, the present study assessed the relationship between neuromuscular activation and skin temperature during cycle exercise. Ten physically active participants performed an incremental workload cycling test to exhaustion while neuromuscular activations were recorded (via surface electromyography - EMG) from rectus femoris, vastus lateralis, biceps femoris and gastrocnemius medialis. Thermographic images were recorded before, immediately after and 10 min after finishing the cycling test, at four body regions of interest corresponding to the muscles where neuromuscular activations were monitored. Frequency band analysis was conducted to assess spectral properties of EMG signals in order to infer on priority in recruitment of motor units. Significant inverse relationship between changes in skin temperature and changes in overall neuromuscular activation for vastus lateralis was observed (r0.7 and p<0.01). Participants with larger overall activation and reduced low frequency component for vastus lateralis activation presented a better adaptive response of their thermoregulatory system by showing fewer changes in skin temperature after incremental cycling test. Copyright © 2014 Elsevier Ltd. All rights reserved.

  5. Passion for an activity and quality of interpersonal relationships: the mediating role of emotions.

    Science.gov (United States)

    Philippe, Frederick L; Vallerand, Robert J; Houlfort, Nathalie; Lavigne, Geneviève L; Donahue, Eric G

    2010-06-01

    Our purpose in this research was to investigate the role of passion (Vallerand et al., 2003) for a given activity in the quality of interpersonal relationships experienced within the context of that activity in 4 studies. Study 1 demonstrated that a harmonious passion was positively associated with the quality of interpersonal relationships within the context of the passionate activity, whereas an obsessive passion was unrelated to it. Furthermore, in line with the broaden-and-build theory (Fredrickson, 2001), results also showed that positive emotions experienced at work fully mediated the relation between harmonious passion and quality of interpersonal relationships. Obsessive passion was not associated with positive emotions. Study 2 replicated the results from Study 1 while controlling for trait extraversion. Also, in Study 2, we examined the negative mediating role of negative emotions between obsessive passion and quality of interpersonal relationships. Finally, Studies 3 and 4 replicated the results of Study 2 with prospective designs and with objective ratings of interpersonal relationships quality. Implications for the dualistic model of passion and the broaden-and-build theory are discussed. (c) 2010 APA, all rights reserved).

  6. Data management in the modern structural biology and biomedical research environment.

    Science.gov (United States)

    Zimmerman, Matthew D; Grabowski, Marek; Domagalski, Marcin J; Maclean, Elizabeth M; Chruszcz, Maksymilian; Minor, Wladek

    2014-01-01

    Modern high-throughput structural biology laboratories produce vast amounts of raw experimental data. The traditional method of data reduction is very simple-results are summarized in peer-reviewed publications, which are hopefully published in high-impact journals. By their nature, publications include only the most important results derived from experiments that may have been performed over the course of many years. The main content of the published paper is a concise compilation of these data, an interpretation of the experimental results, and a comparison of these results with those obtained by other scientists.Due to an avalanche of structural biology manuscripts submitted to scientific journals, in many recent cases descriptions of experimental methodology (and sometimes even experimental results) are pushed to supplementary materials that are only published online and sometimes may not be reviewed as thoroughly as the main body of a manuscript. Trouble may arise when experimental results are contradicting the results obtained by other scientists, which requires (in the best case) the reexamination of the original raw data or independent repetition of the experiment according to the published description of the experiment. There are reports that a significant fraction of experiments obtained in academic laboratories cannot be repeated in an industrial environment (Begley CG & Ellis LM, Nature 483(7391):531-3, 2012). This is not an indication of scientific fraud but rather reflects the inadequate description of experiments performed on different equipment and on biological samples that were produced with disparate methods. For that reason the goal of a modern data management system is not only the simple replacement of the laboratory notebook by an electronic one but also the creation of a sophisticated, internally consistent, scalable data management system that will combine data obtained by a variety of experiments performed by various individuals on diverse

  7. Structure-activity relationship of surfactant for preparing DMFC anodic catalyst

    International Nuclear Information System (INIS)

    Su Yi; Xue Xinzhong; Xu Weilin; Liu Changpeng; Xing Wei; Zhou Xiaochun; Tian Tian; Lu Tianhong

    2006-01-01

    Three kinds of surfactants as stabilizer were applied to the preparation of electrocatalysts for direct methanol fuel cell (DMFC). The catalysts have been characterized by examining their catalytic activities, morphologies and particle sizes by means of cyclic voltammetry, chronoamperometry, X-ray diffraction and transmission electron microscopy (TEM). It is found that the surfactants with different structures have a significantly influence on the catalyst shape and activity. The catalysts prepared with non-ionic surfactants as the stabilizer show higher activity for direct oxidation of methanol. The structure-activity relationship (SAR) analysis has been explored and the effect of hydrophile-lipophile balance (HLB value) has also been discussed

  8. Structure-antioxidant activity relationships of flavonoids isolated from the resinous exudate of Heliotropium sinuatum.

    Science.gov (United States)

    Modak, Brenda; Contreras, M Leonor; González-Nilo, Fernando; Torres, René

    2005-01-17

    Relationships between the structural characteristics of flavonoids isolated from the resinous exudate of Heliotropium sinuatum and their antioxidant activity were studied. Radical formation energies, DeltaH of dehydrogenation and spin densities were calculated using DFT methods (B3LYP/6-31G*). Results show that studied flavonoids can be divided into two sets according to their activity. It has been found that antioxidant activity depends both on substitution pattern of hydroxyl groups of the flavonoid skeleton and the presence of an unsaturation at the C2-C3 bond. A good tendency between DeltaH of dehydrogenation and antioxidant activity was established.

  9. Integrated structural biology to unravel molecular mechanisms of protein-RNA recognition.

    Science.gov (United States)

    Schlundt, Andreas; Tants, Jan-Niklas; Sattler, Michael

    2017-04-15

    Recent advances in RNA sequencing technologies have greatly expanded our knowledge of the RNA landscape in cells, often with spatiotemporal resolution. These techniques identified many new (often non-coding) RNA molecules. Large-scale studies have also discovered novel RNA binding proteins (RBPs), which exhibit single or multiple RNA binding domains (RBDs) for recognition of specific sequence or structured motifs in RNA. Starting from these large-scale approaches it is crucial to unravel the molecular principles of protein-RNA recognition in ribonucleoprotein complexes (RNPs) to understand the underlying mechanisms of gene regulation. Structural biology and biophysical studies at highest possible resolution are key to elucidate molecular mechanisms of RNA recognition by RBPs and how conformational dynamics, weak interactions and cooperative binding contribute to the formation of specific, context-dependent RNPs. While large compact RNPs can be well studied by X-ray crystallography and cryo-EM, analysis of dynamics and weak interaction necessitates the use of solution methods to capture these properties. Here, we illustrate methods to study the structure and conformational dynamics of protein-RNA complexes in solution starting from the identification of interaction partners in a given RNP. Biophysical and biochemical techniques support the characterization of a protein-RNA complex and identify regions relevant in structural analysis. Nuclear magnetic resonance (NMR) is a powerful tool to gain information on folding, stability and dynamics of RNAs and characterize RNPs in solution. It provides crucial information that is complementary to the static pictures derived from other techniques. NMR can be readily combined with other solution techniques, such as small angle X-ray and/or neutron scattering (SAXS/SANS), electron paramagnetic resonance (EPR), and Förster resonance energy transfer (FRET), which provide information about overall shapes, internal domain

  10. The Relationship Between Pedometer-Determined Ambulatory Activity and Balance Variables Within an Older Adult Population

    OpenAIRE

    Campbell, Candice; Kress, Jeff; Schroeder, Jan; Donlin, Ayla; Rozenek, Ralph

    2016-01-01

    The purpose of this investigation was to determine the differences between gender, physical activity level, and balance in an older adult population. A secondary purpose was to examine the relationship between pedometer-determined ambulatory activity and balance. Forty-six older adults aged 73.7 ± 6.2 years participated in the study. Participants completed the Fullerton Advanced Balance (FAB) Scale and completed a 2-week daily step recording to determine average steps taken per day. Low-level...

  11. Relationships between Paraspinal Muscle Activity and Lumbar Inter-Vertebral Range of Motion

    OpenAIRE

    du Rose, Alister; Breen, Alan

    2016-01-01

    Abstract: Control of the lumbar spine requires contributions from both the active and passive sub-systems. Identifying interactions between these systems may provide insight into the mechanisms of low back pain. However, as a first step it is important to investigate what is normal. The purpose of this study was to explore the relationships between the lumbar inter-vertebral range of motion and paraspinal muscle activity during weight-bearing flexion in healthy controls using quantitative flu...

  12. Quantitative Structure – Antioxidant Activity Relationships of Flavonoid Compounds

    Directory of Open Access Journals (Sweden)

    Károly Héberger

    2004-12-01

    Full Text Available A quantitative structure – antioxidant activity relationship (QSAR study of 36 flavonoids was performed using the partial least squares projection of latent structures (PLS method. The chemical structures of the flavonoids have been characterized by constitutional descriptors, two-dimensional topological and connectivity indices. Our PLS model gave a proper description and a suitable prediction of the antioxidant activities of a diverse set of flavonoids having clustering tendency.

  13. The Relationship between Outdoor Activity and Health in Older Adults Using GPS

    OpenAIRE

    Kerr, Jacqueline; Marshall, Simon; Godbole, Suneeta; Neukam, Suvi; Crist, Katie; Wasilenko, Kari; Golshan, Shahrokh; Buchner, David

    2012-01-01

    Physical activity (PA) provides health benefits in older adults. Research suggests that exposure to nature and time spent outdoors may also have effects on health. Older adults are the least active segment of our population, and are likely to spend less time outdoors than other age groups. The relationship between time spent in PA, outdoor time, and various health outcomes was assessed for 117 older adults living in retirement communities. Participants wore an accelerometer and GPS device for...

  14. Relationship between Physical Activity and Age on the Main Categories of Cognitive Processes

    OpenAIRE

    Perrot , Alexandra; Maillot , Pauline; Gagnon , Christine; Bertsch , Jean

    2011-01-01

    Many transversal studies show a positive relationship between physical activity and a large panel of cognitive functions. However, the majority of studies in this domain separately investigated categories of cognitive functions (e.g., attention, executive functions, visuospatial abilities). Studies simultaneously addressing the main categories of cognitive functions are rare. Moreover, assessment methods to measure physical activity are diverse (i.e., direct method with VO2max or indirect met...

  15. Relationships between thermic effect of food, insulin resistance and autonomic nervous activity

    OpenAIRE

    Watanabe, Tomonori; Nomura, Masahiro; Nakayasu, Kimiko; Kawano, Tomohito; Ito, Susumu; Nakaya, Yutaka

    2006-01-01

    Background: The thermic effect of food (TEF) is higher in lean than in obese human subjects. Objective: Relationships between TEF and insulin resistance during meals, from the point of view of autonomic nervous activity, were evaluated. Methods : Autonomic nervous activity was evaluated in 20 young adults using the spectral analysis of heart rate variability from one hour before to two hours after a meal. Heart rate data were analyzed based on low frequency components (LF power, 0.04 - 0.15Hz...

  16. The relationship between the physical activity of students from Lublin’s universities, and video games

    OpenAIRE

    Polski Andrzej; Iwaniak Karol; Sobotka-Polska Karolina; Rogowska Magdalena; Poleszak Ewa

    2016-01-01

    With the rapid development of computer technology, gaming has become more popular, and young people spend more and more time playing such games. It is thought that this a major factor responsible for the lowered physical activity of today's society. For a better understanding of the issue, we assessed how many students spend their free time playing video games, and how this form of recreation affects their levels of physical activity. The investigation of the relationship between physical act...

  17. Structure-activity relationships of nucleoside analogues for inhibition of tick-borne encephalitis virus

    Czech Academy of Sciences Publication Activity Database

    Eyer, L.; Šmídková, Markéta; Nencka, Radim; Neča, J.; Kastl, T.; Palus, Martin; De Clercq, E.; Růžek, Daniel

    2016-01-01

    Roč. 133, Sep (2016), s. 119-129 ISSN 0166-3542 R&D Projects: GA MZd(CZ) NV16-34238A; GA ČR(CZ) GA16-20054S Institutional support: RVO:61388963 ; RVO:60077344 Keywords : structure-activity relationship * tick-borne encephalitis * nucleoside inhibitor * antiviral activity * cytotoxicity Subject RIV: CC - Organic Chemistry; EE - Microbiology, Virology (BC-A) Impact factor: 4.271, year: 2016

  18. Relationship between elevated serum gamma-glutamyltransferase activity and slow coronary flow

    DEFF Research Database (Denmark)

    Sen, Nihat; Ozlü, Mehmet F; Basar, Nurcan

    2009-01-01

    OBJECTIVES: We evaluated the relationship between coronary blood flow and serum gamma-glutamyltransferase (GGT) activity in patients with slow coronary flow (SCF). STUDY DESIGN: The study included 90 patients (47 men, 43 women; mean age 50.8+/-9.4 years) with SCF and 88 patients (45 men, 43 women...

  19. Design of cinnamaldehyde amino acid Schiff base compounds based on the quantitative structure–activity relationship

    Science.gov (United States)

    Hui Wang; Mingyue Jiang; Shujun Li; Chung-Yun Hse; Chunde Jin; Fangli Sun; Zhuo Li

    2017-01-01

    Cinnamaldehyde amino acid Schiff base (CAAS) is a new class of safe, bioactive compounds which could be developed as potential antifungal agents for fungal infections. To design new cinnamaldehyde amino acid Schiff base compounds with high bioactivity, the quantitative structure–activity relationships (QSARs) for CAAS compounds against Aspergillus niger (A. niger) and...

  20. Relationship between physical activity and the development of body mass index in children

    NARCIS (Netherlands)

    Remmers, T.; Sleddens, E.F.C.; Gubbels, J.S.; Vries, S.I. de; Mommers, M.; Penders, J.; Kremers, S.P.J.; Thijs, C.

    2014-01-01

    PURPOSE: Studies estimating the contribution of physical activity (PA) to the development of body mass index (BMI) in critical periods of childhood are warranted. Therefore, we have prospectively investigated this relationship in boys and girls of the KOALA Birth Cohort study, the Netherlands, in

  1. A biology-based approach for quantitative structure-activity relationships (QSARs) in ecotoxicity.

    NARCIS (Netherlands)

    Jager, T.; Kooijman, S.A.L.M.

    2009-01-01

    Quantitative structure-activity relationships (QSARs) for ecotoxicity can be used to fill data gaps and limit toxicity testing on animals. QSAR development may additionally reveal mechanistic information based on observed patterns in the data. However, the use of descriptive summary statistics for

  2. Quantitative structure-activity relationships for green algae growth inhibition by polymer particles.

    NARCIS (Netherlands)

    Nolte, Tom M; Peijnenburg, Willie J G M; Hendriks, A Jan; van de Meent, Dik

    After use and disposal of chemical products, many types of polymer particles end up in the aquatic environment with potential toxic effects to primary producers like green algae. In this study, we have developed Quantitative Structure-Activity Relationships (QSARs) for a set of highly structural

  3. The social context moderates the relationships between neighborhood safety and adolescents’ physical activities

    Science.gov (United States)

    Background. Previous studies of neighborhood safety and physical (in)activity have typically neglected to consider the youth’s peer context as a modifier of these relationships. Objective. Test the independent and interactive effects of perceived neighborhood safety and time spent with friends and p...

  4. The Activities, Roles, and Relationships of Successful First-Generation College Students

    Science.gov (United States)

    Demetriou, Cynthia; Meece, Judith; Eaker-Rich, Deborah; Powell, Candice

    2017-01-01

    This qualitative study describes the experiences of 16 successful first-generation college students (FGCS) utilizing a theoretical lens, informed significantly by bioecological systems theory (Bronfenbrenner, 1979), which guided our qualitative analyses of interview transcripts to examine the activities, roles, and relationships of these students…

  5. Environmental properties of long-chain alcohols. Structure-activity Relationship for Chronic Aquatic Toxicity

    DEFF Research Database (Denmark)

    Schaefers, Christoph; Sanderson, Hans; Boshof, Udo

    2009-01-01

    Daphnia magna reproduction tests were performed with C10, C12, C14 and C15 alcohols to establish a structure-activity relationship of chronic effects of long-chain alcohols. The data generation involved substantial methodological efforts due to the exceptionally rapid biodegradability of the test...

  6. 3-cyanoindole-based inhibitors of inosine monophosphate dehydrogenase: synthesis and initial structure-activity relationships.

    Science.gov (United States)

    Dhar, T G Murali; Shen, Zhongqi; Gu, Henry H; Chen, Ping; Norris, Derek; Watterson, Scott H; Ballentine, Shelley K; Fleener, Catherine A; Rouleau, Katherine A; Barrish, Joel C; Townsend, Robert; Hollenbaugh, Diane L; Iwanowicz, Edwin J

    2003-10-20

    A series of novel small molecule inhibitors of inosine monophosphate dehydrogenase (IMPDH), based upon a 3-cyanoindole core, were explored. IMPDH catalyzes the rate determining step in guanine nucleotide biosynthesis and is a target for anticancer, immunosuppressive and antiviral therapy. The synthesis and the structure-activity relationships (SAR), derived from in vitro studies, for this new series of inhibitors is given.

  7. Relationship between Motivation and Learning in Physical Education and After-School Physical Activity

    Science.gov (United States)

    Chen, Senlin; Sun, Haichun; Zhu, Xihe; Chen, Ang

    2014-01-01

    Purpose: A primary goal of physical education is to develop physically literate individuals with the knowledge, skills, and confidence necessary for a physically active lifestyle. Guided by the expectancy-value and interest motivation theories, the purpose of this study was to identify the relationship between students' motivation and…

  8. STRUCTURE – ANTIOXIDANT ACTIVITIES RELATIONSHIP ANALYSIS OF ISOEUGENOL, EUGENOL, VANILIN AND THEIR DERIVATIVES

    Directory of Open Access Journals (Sweden)

    Nur Aini

    2010-06-01

    Full Text Available Structure Activity Relationship (SAR technique between the theoretical parameters and antioxidant activities of isoeugenol, eugenol, vanillin and their derivatives as Mannich reaction products, have been analyzed. Antioxidant activities were examined by oxidation reaction of oleic acid at 60 °C with b-carotene methods, whereas theoretical parameters of the activities were determined by calculating Bonding Dissociation Enthalpy (BDE and net charge of oxygen atom(-OH using AM1 semi empiric methods. The result from both test showed in the following orders: BHT > Mannich product of isoeugenol > isoeugenol > Mannich product of eugenol > eugenol > Mannich product of vanillin > vanillin. The antioxidant activities increase with small the BDE value and high the net charge. Electron donating groups will increase the antioxidants activity with lowering the BDE value and increasing the net charge, while electron-withdrawing groups will decrease antioxidants activity.   Keywords: SAR, antioxidants, Bonding Dissociation Entalphy, eugenol.

  9. Relationship between smartphone addiction and physical activity in Chinese international students in Korea.

    Science.gov (United States)

    Kim, Sung-Eun; Kim, Jin-Woo; Jee, Yong-Seok

    2015-09-01

    Excessive usage of smartphones may induce social problems, such as depression and impairment of social and emotional functioning. Moreover, its usage can impede physical activity, but the relationship between smartphone addiction and physical activity is obscure. Therefore, we examined the relationship and the impact of excessive smartphone use on physical activity. This study collected data through the structured questionnaire consisting of general characteristics, the number and hours of smartphone usage, and the Smartphone Addiction Proneness Scale (SAPS) from 110 Chinese international students in Korea. The body composition and physical activity, such as the total daily number of steps and consumed calories, were measured. In this study, high-risk smartphone users showed less physical activity, such as the total number of steps taken and the average consumed calories per day. Moreover, their body composition, such as muscle mass and fat mass, was significantly different. Among these factors, the hours of smartphone use revealed the proportional relationship with smartphone addiction (β = 0.209, p = 0.026), while the average number of walking steps per day showed a significant reverse proportional tendency in participants with smartphone addiction (β = -0.883, p smartphone addiction were less likely to walk for each day. Namely, smartphone addiction may negatively influence physical health by reducing the amount of physical activity, such as walking, resulting in an increase of fat mass and a decrease of muscle mass associated with adverse health consequences.

  10. Relationship between cancer-related fatigue and physical activity in inpatient cancer rehabilitation.

    Science.gov (United States)

    Kummer, Franziska; Catuogno, Silvio; Perseus, Josef M; Bloch, Wilhelm; Baumann, Freerk T

    2013-08-01

    Fatigue is a serious problem for the majority of patients with cancer. In this context, several studies have shown benefits of physical activity during and following treatment. However, uncertainties remain regarding the optimal type and duration of physical activity. Therefore, this study examined the relationship between cancer-related fatigue and physical activity in the course of inpatient rehabilitation. Fatigue (Multidimensional Fatigue Inventory) and physical activity (Freiburg Questionnaire of Physical Activity) were assessed in a consecutive series of 35 patients with cancer attending oncological inpatient rehabilitation during a six-month study period. The three-week rehabilitation program included daily exercise therapy consisting of aerobic endurance training, moderate resistance training, coordination exercises, relaxation training and individual physiotherapy. At discharge, a significant improvement in each dimension of cancer-related fatigue (p=0.001-0.003) and a significant increase of physical activity levels (p=0.001) were observed. A small, but significant negative correlation was found between cancer-related fatigue and the level of physical activity (R=-0.438, p=0.004). The largest effects were associated with a weekly energy expenditure of 3000 kcal through physical activity. The results support a non-linear dose-response relationship between cancer-related fatigue and physical activity. Since this is the first study providing specific exercise recommendations for an effective treatment of cancer-related fatigue in the context of inpatient rehabilitation, further research is required to validate the observed trends.

  11. An examination of participation in online gambling activities and the relationship with problem gambling.

    Science.gov (United States)

    McCormack, Abby; Shorter, Gillian W; Griffiths, Mark D

    2013-03-01

    Background and aims Online gambling participation is increasing rapidly, with relatively little research about the possible effects of different gambling activities on problem gambling behaviour. The aim of this exploratory study was to examine the participation in online gambling activities and the relationship with problem gambling among an international sample of online gamblers. Methods An online gambling survey was posted on 32 international gambling websites and resulted in 1,119 respondents over a four-month period. Results Poker was the most popular gambling activity online. A number of online activities were associated with problem gambling, including: roulette, poker, horse race betting, sports betting, spread betting and fruit (slot) machines. Not surprisingly, those that gambled on these activities regularly (except poker) were more likely to be a problem gambler, however, what is interesting is that the reverse is true for poker players; those that gambled regularly on poker were less likely to be a problem gambler compared to the non-regular poker players. The majority of the players also gambled offline, but there was no relationship between problem gambling and whether or not a person also gambled offline. Discussion Problem gambling is associated more with certain online gambling activities than others, and those gambling on two or more activities online were more likely to be a problem gambler. Conclusion This paper can help explain the impact different online gambling activities may have on gambling behaviour. Consideration needs to be given to the gambling activity when developing and implementing treatment programmes.

  12. The practice of active rest by workplace units improves personal relationships, mental health, and physical activity among workers.

    Science.gov (United States)

    Michishita, Ryoma; Jiang, Ying; Ariyoshi, Daisuke; Yoshida, Marie; Moriyama, Hideko; Yamato, Hiroshi

    2017-03-28

    This study was designed to clarify the effects of active rest, with a focus on the practice of short-time group exercise by workplace units, on personal relationships, mental health, physical activity, and work ability among workers. Fifty-nine white-collar workers (40 males and 19 females) performed our active rest (short-time exercise) program, which consists of warm-up, cognitive functional training, aerobic exercise, resistance training and cool-down for 10 minutes per day, 3 times per week during their lunch breaks for 10 weeks. Participants from a workplace unit were randomly allocated to the intervention (five workplaces, n=29) or control groups (six workplaces, n=30). The participants' anthropometric measurements, and their Profile of Mood States (POMS) 2, Brief Job Stress Questionnaire (BJSQ), physical activity levels and Work Ability Index were examined at the baseline and after the 10-week intervention. After 10 weeks, physical activity levels, especially the time spent in moderate and vigorous intensity, increased in the intervention group (pworkplace units is important for improving personal relationships, mental health, and physical activity among workers.

  13. The relationship between physical activity levels and pain in children with juvenile idiopathic arthritis.

    Science.gov (United States)

    Limenis, Elizaveta; Grosbein, Haddas A; Feldman, Brian M

    2014-02-01

    Pain and reduced physical activity levels are common in children with juvenile idiopathic arthritis (JIA). Currently, there is no consensus about the role of physical activity in managing pain in JIA. The purpose of our study was to assess the relationship between physical activity level and pain in children ages 11 to 18 years with JIA. A random sample of 50 patients with JIA were approached by mailed questionnaires. Physical activity was determined using the Physical Activity Questionnaire (PAQ). Pain measures included the Numerical Rating Scale (pain severity), SUPER-KIDZ body diagram (number of painful areas), and the Child Activities Limitations Inventory-21 (pain interference). Generalized linear models were used to assess the relationship between physical activity and pain, as well as the roles of sex and age. The response rate was 84%. Thirty-four respondents completed the questionnaire package. The median age was 15 years. The mean PAQ score was 2.16/5. Physical activity declines with increasing age in youth with JIA (r = 0.53, p = 0.0014). Lower physical activity is associated with greater pain interference (r = 0.39, p = 0.0217) and more severe pain (r = 0.35, p = 0.0422). Children with JIA report significantly less activity than healthy children based on PAQ scores, with physical activity declining throughout adolescence. Physical activity is inversely related to pain interference and severity in children with JIA. Our findings suggest that physical activity interventions may play an important role in the management of pain in JIA.

  14. Exploring sets of molecules from patents and relationships to other active compounds in chemical space networks

    Science.gov (United States)

    Kunimoto, Ryo; Bajorath, Jürgen

    2017-09-01

    Patents from medicinal chemistry represent a rich source of novel compounds and activity data that appear only infrequently in the scientific literature. Moreover, patent information provides a primary focal point for drug discovery. Accordingly, text mining and image extraction approaches have become hot topics in patent analysis and repositories of patent data are being established. In this work, we have generated network representations using alternative similarity measures to systematically compare molecules from patents with other bioactive compounds, visualize similarity relationships, explore the chemical neighbourhood of patent molecules, and identify closely related compounds with different activities. The design of network representations that combine patent molecules and other bioactive compounds and view patent information in the context of current bioactive chemical space aids in the analysis of patents and further extends the use of molecular networks to explore structure-activity relationships.

  15. The relationship between physical activity, volitional skills and weight loss maintenance in Danish obese individuals

    DEFF Research Database (Denmark)

    Elsborg, Peter; Pfister, Gertrud Ursula; Helge, Jørn Wulff

    . However, the relationship between weight loss maintenance and volitional skills has not been investigated yet. This study investigates if volitional skills are related to the amount of physical activity in obese individuals, and their relationship with actual successful weight loss. Methods: Participants...... to exercise. Results: Success was determined by the difference between an individual’s highest ever and current BMI. Analyses indicated that the successful weight maintainers’ possessed significantly higher values in the volitional skills initiative, general self-confidence, volitional self......-confidence and coping with failure and lower values in lack of energy, postponing training, and avoiding effort than unsuccessful weight maintainers. Furthermore, the successful were significantly more physically active. Higher physical activity was related to higher positive lower negative values in a total of 9...

  16. Molecular Descriptors Family on Structure Activity Relationships 2. Insecticidal Activity of Neonicotinoid Compounds

    Directory of Open Access Journals (Sweden)

    Sorana BOLBOACĂ

    2005-01-01

    Full Text Available The neonicotinoids are the newest major class of insecticides modeled after the basic nicotine molecule having improved insecticide activity and generally low toxicity. The insecticidal activities of neonicotinoids were previous studied using 3D and standard partial least squares regression models. The paper describes the ability of the MDF SAR methodology in prediction of insecticidal activities of neonicotinoid compounds. The best MDF SAR bi-varied model was validated on training and test sets and its ability on prediction of insecticidal activity was compared with previous reported models. Even if the MDF SAR methodology is complex and time consuming the results worth the effort because they are statistical significant better then previous reported results.

  17. An investigation into the relationship between political activity levels and political market orientation

    DEFF Research Database (Denmark)

    Ormrod, Robert P.; Henneberg, Stephan C.

    2010-01-01

    Purpose - The key objective of this research is to investigate the relationship between party member activity-levels and perceptions of their party's political market orientation. Specifically, it aims to scrutinise the differences in the interplay of attitudinal and behavioural aspects of politi......Purpose - The key objective of this research is to investigate the relationship between party member activity-levels and perceptions of their party's political market orientation. Specifically, it aims to scrutinise the differences in the interplay of attitudinal and behavioural aspects...... of political market orientation. Design/methodology/approach - Using a wide variety of respondent groups within the party, the research draws on an existing conceptualisation of political market orientation and empirically test its relationship with party member activity levels. Three models, plus a baseline...... model, are developed and data from 1,156 questionnaires are used to investigate a structural equation model using the partial least square method. Findings - While the baseline model exhibits a robust pattern of positive relationships between the attitudinal and behavioural constructs, the comparative...

  18. Molecular design and structure--activity relationships leading to the potent, selective, and orally active thrombin active site inhibitor BMS-189664.

    Science.gov (United States)

    Das, Jagabandhu; Kimball, S David; Hall, Steven E; Han, Wen Ching; Iwanowicz, Edwin; Lin, James; Moquin, Robert V; Reid, Joyce A; Sack, John S; Malley, Mary F; Chang, Chiehying Y; Chong, Saeho; Wang-Iverson, David B; Roberts, Daniel G M; Seiler, Steven M; Schumacher, William A; Ogletree, Martin L

    2002-01-07

    A series of structurally novel small molecule inhibitors of human alpha-thrombin was prepared to elucidate their structure-activity relationships (SARs), selectivity and activity in vivo. BMS-189664 (3) is identified as a potent, selective, and orally active reversible inhibitor of human alpha-thrombin which is efficacious in vivo in a mouse lethality model, and at inhibiting both arterial and venous thrombosis in cynomolgus monkey models.

  19. Relationship between structure and antiproliferative activity of polymethoxyflavones towards HL60 cells.

    Science.gov (United States)

    Kawaii, Satoru; Ikuina, Tomoyasu; Hikima, Takeshi; Tokiwano, Tetsuo; Yoshizawa, Yuko

    2012-12-01

    As part of our continuing investigation of polymethoxyflavone (PMF) derivatives as potential anticancer substances, a series of PMF derivatives was synthesized. The synthesized compounds were evaluated for cytotoxicity against the promyelocytic leukemic HL60 cell line, and structure-activity relationship correlations were investigated along with previously isolated PMFs from the peel of king orange (Citrus nobilis). 7,3'-Dimethoxyflavone demonstrated the most potent activity among the synthetic PMFs. Consideration of correlation between the methoxylation pattern and antiproliferative activity revealed the importance of the 3'-methoxyl group and the higher degree of methoxylation on the A-ring moiety of PMFs.

  20. Investigating the Structure-Activity Relationship of the Insecticidal Natural Product Rocaglamide.

    Science.gov (United States)

    Hall, Roger G; Bruce, Ian; Cooke, Nigel G; Diorazio, Louis J; Cederbaum, Fredrik; Dobler, Markus R; Irving, Ed

    2017-12-01

    The natural product Rocaglamide (1), isolated from the tree Aglaia elliptifolia, is a compelling but also challenging lead structure for crop protection. In laboratory assays, the natural product shows highly interesting insecticidal activity against chewing pests and beetles, but also phytotoxicity on some crop plants. Multi-step syntheses with control of stereochemistry were required to probe the structure-activity relationship (SAR), and seek simplified analogues. After a significant research effort, just two areas of the molecule were identified which allow modification whilst maintaining activity, as will be highlighted in this paper.

  1. The relationship between lymphocytes activated by pokeweed mitogen and by lipopolysaccharides and their radiosensitivity

    International Nuclear Information System (INIS)

    Su Liaoyuan; Liu Fenju; Liu Keliang; Xu Changshao; Xu Yingdong; Geng Yongzhi

    1992-07-01

    Human whole blood was incubated in vitro. Lymphocytes were activated by poke-weed mitogen (PWM) and by Lipopolysaccharides (LPS). The relationship between the two kinds of lymphocytes was investigated using radioactive compound incorporation. The study showed that PWM-activated lymphocytes were able to promote the stimulating effect of LPS on B lymphocytes. The stimulating effect of PWM-activated lymphocytes was obviously decreased after they were irradiated with 10 Gy gamma rays. When PWM-activated lymphocytes and LPS-activated lymphocytes were incubated together after one of the cell populations had been exposed 10 Gy 60 Co gamma rays, the incorporation of [ 3 H] TdR was much decreased and the synergistic function disappeared, especially when the PWM-activated lymphocytes were irradiated. In cells from patients treated with 60 Co gamma rays for carcinoma of nasopharynx, the incorporation in LPS-activated lymphocytes approached normal levels while that in PWM-activated lymphocytes was reduced significantly and the stimulating effect of PWM-activated lymphocytes on LPS-activated lymphocytes was also markedly reduced. These demonstrate that PWM-activated lymphocytes have a similar function to T-helper cells and seem to be more radiosensitive than LPS-activated lymphocytes

  2. Do changes in neuromuscular activation contribute to the knee extensor angle-torque relationship?

    Science.gov (United States)

    Lanza, Marcel B; Balshaw, Thomas G; Folland, Jonathan P

    2017-08-01

    What is the central question of the study? Do changes in neuromuscular activation contribute to the knee extensor angle-torque relationship? What is the main finding and its importance? Both agonist (quadriceps) and antagonist coactivation (hamstrings) differed with knee joint angle during maximal isometric knee extensions and thus both are likely to contribute to the angle-torque relationship. Specifically, two independent measurement techniques showed quadriceps activation to be lower at more extended positions. These effects might influence the capacity for neural changes in response to training and rehabilitation at different knee joint angles. The influence of joint angle on knee extensor neuromuscular activation is unclear, owing in part to the diversity of surface electromyography (sEMG) and/or interpolated twitch technique (ITT) methods used. The aim of the study was to compare neuromuscular activation, using rigorous contemporary sEMG and ITT procedures, during isometric maximal voluntary contractions (iMVCs) of the quadriceps femoris at different knee joint angles and examine whether activation contributes to the angle-torque relationship. Sixteen healthy active men completed two familiarization sessions and two experimental sessions of isometric knee extension and knee flexion contractions. The experimental sessions included the following at each of four joint angles (25, 50, 80 and 106 deg): iMVCs (with and without superimposed evoked doublets); submaximal contractions with superimposed doublets; and evoked twitch and doublet contractions whilst voluntarily passive, and knee flexion iMVC at the same knee joint positions. The absolute quadriceps femoris EMG was normalized to the peak-to-peak amplitude of an evoked maximal M-wave, and the doublet-voluntary torque relationship was used to calculate activation with the ITT. Agonist activation, assessed with both normalized EMG and the ITT, was reduced at the more extended compared with the more flexed

  3. The Importance of Leisure Activities in the Relationship between Physical Health and Well-Being in a Life Span Sample.

    Science.gov (United States)

    Paggi, Michelle E; Jopp, Daniela; Hertzog, Christopher

    2016-01-01

    Previous studies have examined the relationships between physical health and leisure activities and between leisure activities and well-being, but, to our knowledge, none has examined these relationships simultaneously. This study investigated the relationships between leisure activities, health and well-being considering the role of age, and whether leisure activities mediate the relationship between physical health and well-being. Utilizing a cross-sectional database of 259 adults (ages 18-81 years) who completed several questionnaires, linear regression models and mediation models were tested. Regression analyses indicated that physical health was related to leisure activities and leisure activities were related to well-being. When physical health was measured by subjective ratings, age had a stronger relationship with leisure activities. However, when physical health was indicated by health restrictions, physical health had a stronger relationship with leisure activities than did age. Leisure activities were a partial mediator of the relationship between physical health and well-being. The results demonstrated that the reduction in leisure activities with age has more to do with physical health limitations than with older age itself. In addition, regardless of age, the benefits of physical health for well-being are due in part to the level of leisure activity participation. These results highlight the importance of leisure activities for successful aging throughout the adult life span. Interventions designed to improve well-being through increasing leisure activity participation should take physical health into consideration, particularly for older adults. © 2016 S. Karger AG, Basel.

  4. Urban sprawl and its relationship with active transportation, physical activity and obesity in Canadian youth.

    Science.gov (United States)

    Seliske, Laura; Pickett, William; Janssen, Ian

    2012-06-01

    Urban sprawl is a potential environmental influence on youth overweight/obesity. However, little is known about the association between urban sprawl and behaviours that influence obesity such as active transportation and physical activity. The study population consisted of 7,017 respondents aged 12 to 19 to the 2007/2008 Canadian Community Health Survey, living in Canada's 33 census metropolitan areas (CMAs). Factor analysis was used to obtain an urban sprawl score for each CMA, incorporating dwelling density, percentage of single or detached dwelling units, and percentage of the population living in the urban core. Multi-level logistic regression examined whether urban sprawl was associated with frequent active transportation (30 or more minutes a day), moderate-to-vigorous physical activity (MVPA) (60 or more minutes a day), and overweight/obesity. Urban sprawl was associated with active transportation among 12- to 15-year-olds, with the relative odds of engaging in at least 30 minutes of active transportation per day increasing by 24% (95% CI: 10-39%) for each standard deviation (SD) increase in the urban sprawl score. For the entire sample aged 12 to 19, higher urban sprawl was associated with MVPA (odds ratio per SD increase = 1.10, 95% CI: 1.01-1.20), but not with overweight/obesity (odds ratio per SD increase = 1.06, 95% CI: 0.94-1.18). Urban sprawl was associated with active transportation and MVPA in Canadian youth, although in the opposite direction to what has been reported in the literature for adults.

  5. The relationship between hope and patient activation in consumers with schizophrenia: Results from longitudinal analyses.

    Science.gov (United States)

    Oles, Sylwia K; Fukui, Sadaaki; Rand, Kevin L; Salyers, Michelle P

    2015-08-30

    Hope (goal-directed thinking) and patient activation (knowledge and skills to manage one's illness) are both important in managing chronic conditions like schizophrenia. The relationship between hope and patient activation has not been clearly defined. However, hope may be viewed as a foundational, motivating factor that can lead to greater involvement in care and feelings of efficacy. The purpose of the present study was to understand the prospective relationship between hope and patient activation in a sample of adults with schizophrenia (N=118). This study was a secondary data analysis from a study on Illness Management and Recovery (IMR) - a curriculum-based approach to schizophrenia self-management. Data were collected at baseline (prior to any intervention), and at 9 and 18-month follow-up. As predicted, hope and patient activation were significantly related with each other, showing large positive concurrent correlations. Demographics and background characteristics were not significantly related to patient activation or hope. Longitudinal analyses found no specific directional effect, yet suggested that hope and patient activation mutually influence each other over time. Our findings add flexibility in designing recovery-based interventions - fostering hope may not be a pre-requisite for activating consumers to be more involved in their own care. Copyright © 2015 Elsevier Ireland Ltd. All rights reserved.

  6. Structure-activity relationship (SAR) study and design strategies of nitrogen-containing heterocyclic moieties for their anticancer activities.

    Science.gov (United States)

    Akhtar, Jawaid; Khan, Ahsan Ahmed; Ali, Zulphikar; Haider, Rafi; Shahar Yar, M

    2017-01-05

    The present review article offers a detailed account of the design strategies employed for the synthesis of nitrogen-containing anticancer agents. The results of different studies describe the N-heterocyclic ring system is a core structure in many synthetic compounds exhibiting a broad range of biological activities. Benzimidazole, benzothiazole, indole, acridine, oxadiazole, imidazole, isoxazole, pyrazole, triazoles, quinolines and quinazolines including others drugs containing pyridazine, pyridine and pyrimidines are covered. The following studies of these compounds suggested that these compounds showed their antitumor activities through multiple mechanisms including inhibiting protein kinase (CDK, MK-2, PLK1, kinesin-like protein Eg5 and IKK), topoisomerase I and II, microtubule inhibition, and many others. Our concise representation exploits the design and anticancer potency of these compounds. The direct comparison of anticancer activities with the standard enables a systematic analysis of the structure-activity relationship among the series. Copyright © 2016 Elsevier Masson SAS. All rights reserved.

  7. Relationship of Physical Activity Facilitators and Body Mass Index in Kashan Elderly

    Directory of Open Access Journals (Sweden)

    Zahra Khalili

    2015-12-01

    Full Text Available Introduction: There are many factors that affect the level of physical activity and body mass index of the elderly. The current study aimed to assess the relationship of  physical activity facilitators and body mass index of Kashan elderly. Methods: The cross-sectional study sampled 400 elderly older than 60 referred to 10 healthcare centers in Kashan, 2014, via multistage quota method. Participations were tested under demographic characters, body mass index(BMI level, and exercise benefits part of exercise benefits and barrier scale (persian  version for measurig  physical activity facilitators. Data were analyzed in SPSS software, descriptive statistic, Spearman correlation test, Chi-Square and Ordinal regression. Results: Of the participations73.6% were overweight or obese. Median and interquartile range (IQR of  physical activity facilitators was 75 and 33 respectively. The most prominent  physical activity facilitators was" physical activity increases my physical ability, (83.2%. There was a significantly inverse relationship between  physical activity facilitators  score and BMI of participants (r=-0.233, P=0.001. Ordinal regression evealed that mostly predictor of  BMI among  physical activity facilitators was "physical activity improves the quality of my work " (OR=8.683, P=0.001. Conclusion: Results identified  physical activity facilitators directly is related to improve physical circumstances of the elderly people. Surly poviding  physical activity facilitators through educational and interventional programs may improve the health status of aging population.

  8. [Spectrum-effect Relationship Between Total Antioxidant Activity and HPLC Fingerprint of Arctium lappa Root].

    Science.gov (United States)

    Wang, Xiao-juan; Jiang, Lin

    2014-12-01

    To explore the spectrum-effect relationship between the HPLC fingerprint of Arctium lappa root methanol extract and the total antioxidant activity. The experiment was carried out with Gemini C18 110A (250 mm x 4.6 mm, 5 µm) column using methanol-0.04% phosphoric acid as gradient mobile phase at the flow rate of 1.0 mL/min, detection wavelength of 320 nm. The total antioxidant activity was determined by measuring the absorbance of each sample after being reacted with ammonium molybdate reagent. The spectrum-effect relationship was investigated using canonical correlation analysis (CCA). The spectrum-effect relationship between the HPLC fingerprint of Arctium lappa root methanol extract and the total antioxidant activity were established, the similarity of fingerprint of all samples was above 0.9. Peaks 1, 6, 9, 12 and 14 were principle components of Arctium lappa root for the total antioxidant activity. This method contributes to the fast comprehensive evaluation of quality of Arctium lappa root.

  9. Adolescents' social environment and depression: social networks, extracurricular activity, and family relationship influences.

    Science.gov (United States)

    Mason, Michael J; Schmidt, Christopher; Abraham, Anisha; Walker, Leslie; Tercyak, Kenneth

    2009-12-01

    The present study examined components of adolescents' social environment (social network, extracurricular activities, and family relationships) in association with depression. A total of 332 adolescents presenting for a routine medical check-up were self-assessed for social network risk (i.e., smoking habits of best male and female friends), extracurricular activity level (i.e., participation in organized sports teams, clubs, etc.), family relationship quality (i.e., cohesion and conflict), and symptoms of depression (i.e., minimal, mild, moderate/severe). Results of a forward linear regression modeling indicate that social environment components were associated with a significant proportion of the variance in adolescent depression (Adjusted R (2) = .177, p social network (beta = .107, p depression symptoms. Conversely, adolescents who engaged in more extracurricular activities (beta = -.118, p depressive symptoms. These findings highlight the important role that the social environment plays in adolescent depression, as well as yields new insights into socially-based intervention targets that may ameliorate adolescent depression. These intervention targets may be gender-specific, include positive social network skills training, increase adolescents' engagement in organized activities, and attend to the quality of their family relationships.

  10. The relationship between gluteal muscle activation and throwing kinematics in baseball and softball catchers.

    Science.gov (United States)

    Plummer, Hillary A; Oliver, Gretchen D

    2014-01-01

    The purpose of this study was to determine the relationship between gluteal muscle activation and pelvis and trunk kinematics when catchers throw to second base. Forty-two baseball and softball catchers (14.74 ± 4.07 years; 161.85 ± 15.24 cm; 63.38 ± 19.98 kg) participated in this study. Muscle activity of the bilateral gluteus maximus and medius as well as pelvis and trunk kinematics throughout the throwing motion were analyzed. It was discovered that at foot contact, there were 2 significant inverse relationships between stride leg gluteus maximus activity and pelvis axial rotation (r = -0.31, r2 = 0.10, p = 0.05), and between trunk axial rotation and pelvis lateral flexion (r = -0.34, r2= 0.12, p = 0.03). In addition, at foot contact, a significant positive relationship between the drive leg (throwing arm side) and trunk flexion (r = 0.33, r2 = 0.11, p = 0.04) was present. The results of this study provide evidence of gluteal activation both concentrically and eccentrically, in attempt to control the pelvis and trunk during the throwing motion of catchers. The gluteal muscles play a direct role in maintaining the stability of the pelvis, and catchers should incorporate strengthening of the entire lumbopelvic-hip complex into their training regimen. Incorporating concentric and eccentric gluteal exercises will help to improve musculoskeletal core stability, thereby assisting in upper extremity injury prevention.

  11. Prediction-error in the context of real social relationships modulates reward system activity.

    Science.gov (United States)

    Poore, Joshua C; Pfeifer, Jennifer H; Berkman, Elliot T; Inagaki, Tristen K; Welborn, Benjamin L; Lieberman, Matthew D

    2012-01-01

    The human reward system is sensitive to both social (e.g., validation) and non-social rewards (e.g., money) and is likely integral for relationship development and reputation building. However, data is sparse on the question of whether implicit social reward processing meaningfully contributes to explicit social representations such as trust and attachment security in pre-existing relationships. This event-related fMRI experiment examined reward system prediction-error activity in response to a potent social reward-social validation-and this activity's relation to both attachment security and trust in the context of real romantic relationships. During the experiment, participants' expectations for their romantic partners' positive regard of them were confirmed (validated) or violated, in either positive or negative directions. Primary analyses were conducted using predefined regions of interest, the locations of which were taken from previously published research. Results indicate that activity for mid-brain and striatal reward system regions of interest was modulated by social reward expectation violation in ways consistent with prior research on reward prediction-error. Additionally, activity in the striatum during viewing of disconfirmatory information was associated with both increases in post-scan reports of attachment anxiety and decreases in post-scan trust, a finding that follows directly from representational models of attachment and trust.

  12. Structural biology studies of CagA from Helicobacter pylori and histone chaperone CIA/ASF1

    International Nuclear Information System (INIS)

    Senda, Toshiya

    2015-01-01

    Crystal structures of proteins and their complexes have become critical information for molecular-based life science. Biochemical and biological analysis based on tertiary structural information is a powerful tool to unveil complex molecular processes in the cell. Here, we present two examples of the structure-based life science study, structural biology studies of CagA, an effector protein from Helicobacter pylori, and histone chaperone CIA/ASF1, which is involved in transcription initiation. (author)

  13. The Relationship Between Pedometer-Determined Ambulatory Activity and Balance Variables Within an Older Adult Population.

    Science.gov (United States)

    Campbell, Candice; Kress, Jeff; Schroeder, Jan; Donlin, Ayla; Rozenek, Ralph

    2016-01-01

    The purpose of this investigation was to determine the differences between gender, physical activity level, and balance in an older adult population. A secondary purpose was to examine the relationship between pedometer-determined ambulatory activity and balance. Forty-six older adults aged 73.7 ± 6.2 years participated in the study. Participants completed the Fullerton Advanced Balance (FAB) Scale and completed a 2-week daily step recording to determine average steps taken per day. Low-level activity participants (7,500 steps/day) in weight, age, and the number of medications reported. Males performed better than females on the two-footed jump test and reactive postural test FAB assessments. High-level activity participants performed significantly better than low-level activity participants on all FAB assessments except stand with feet together and eyes closed, reach forward to object, and walk with head turns.

  14. The Relationship Between Pedometer-Determined Ambulatory Activity and Balance Variables Within an Older Adult Population

    Directory of Open Access Journals (Sweden)

    Candice Campbell MS

    2016-12-01

    Full Text Available The purpose of this investigation was to determine the differences between gender, physical activity level, and balance in an older adult population. A secondary purpose was to examine the relationship between pedometer-determined ambulatory activity and balance. Forty-six older adults aged 73.7 ± 6.2 years participated in the study. Participants completed the Fullerton Advanced Balance (FAB Scale and completed a 2-week daily step recording to determine average steps taken per day. Low-level activity participants (7,500 steps/day in weight, age, and the number of medications reported. Males performed better than females on the two-footed jump test and reactive postural test FAB assessments. High-level activity participants performed significantly better than low-level activity participants on all FAB assessments except stand with feet together and eyes closed, reach forward to object, and walk with head turns.

  15. Structure-activity relationships of diverse xanthones against multidrug resistant human tumor cells.

    Science.gov (United States)

    Wang, Qiwen; Ma, Chenyao; Ma, Yun; Li, Xiang; Chen, Yong; Chen, Jianwei

    2017-02-01

    Thirteen xanthones were isolated naturally from the stem of Securidaca inappendiculata Hassk, and structure-activity relationships (SARs) of these compounds were comparatively predicted for their cytotoxic activity against three human multidrug resistant (MDR) cell lines MCF-7/ADR, SMMC-7721/Taxol, and A549/Taxol cells. The results showed that the selected xanthones exhibited different potent cytotoxic activity against the growth of different human tumor cell lines, and most of the xanthones exhibited selective cytotoxicity against SMMC-7721/Taxol cells. Furthermore, some tested xanthones showed stronger cytotoxicity than Cisplatin, which has been used in clinical application extensively. The SARs analysis revealed that the cytotoxic activities of diverse xanthones were affected mostly by the number and position of methoxyl and hydroxyl groups. Xanthones with more free hydroxyl and methoxyl groups increased the cytotoxic activity significantly, especially for those with the presence of C-3 hydroxyl and C-4 methoxyl groups. Copyright © 2016 Elsevier Ltd. All rights reserved.

  16. Health and relationships with leisure time activities in Swedish children aged 2-17 years.

    Science.gov (United States)

    Berntsson, Leeni T; Ringsberg, Karin C

    2014-09-01

    Three cross-sectional time series studies, randomised and stratified for age and gender, were performed on children aged 2-17, studying their health and well-being. The studies were performed in the Nordic countries in 1984, 1996 and 2011. Long-term illness (LTI) and psychosomatic complaints (PSC) increased during the period. Data were collected from mailed questionnaires. Data of 1461 Swedish children from 2011 were used and compared with data from 1984 and 1996. Relationships between the health indicators (the absence of LTI, 13 diagnoses, the absence of PSC, six symptoms, six items of well-being) and 12 activities were analysed. A total of 83.2% of the children were healthy and 16.8% had at least one LTI, boys 19.1% and girls 14.5%. PSC increased from 18.6% in 1996 to 23.1% in 2011. The distribution was higher in girls. Girls were more active than boys during leisure time. 'Reading books', 'visiting friends', 'listening to music' and 'activity in organisations' were related to an absence of PSC, LTI and well-being. 'Surfing/blogging on the Internet' was negatively related to LTI, PSC and well-being. Multiple regression showed that that 'visits or is visited by friends' was related with a low probability for LTI and also with a high probability for well-being. In the logistic regression analyses, the following variables were seen as promoting health most: 'visits or is visited by friends' and 'is active in organizations' for children aged 2-17 years, especially for boys and well-being. The health of Swedish children declined between 1984 and 2011. Positive relationships were found between some activities and health as well as other activities related to ill health. The results suggest an increased focus on the activities that have positive relationships with health in order to promote health among children. © 2013 Nordic College of Caring Science.

  17. THE LOW-LUMINOSITY END OF THE RADIUS-LUMINOSITY RELATIONSHIP FOR ACTIVE GALACTIC NUCLEI

    International Nuclear Information System (INIS)

    Bentz, Misty C.; Denney, Kelly D.; Vestergaard, Marianne; Grier, Catherine J.; Peterson, Bradley M.; De Rosa, Gisella; Pogge, Richard W.; Barth, Aaron J.; Bennert, Vardha N.; Canalizo, Gabriela; Filippenko, Alexei V.; Li Weidong; Gates, Elinor L.; Greene, Jenny E.; Malkan, Matthew A.; Stern, Daniel; Treu, Tommaso; Woo, Jong-Hak

    2013-01-01

    We present an updated and revised analysis of the relationship between the Hβ broad-line region (BLR) radius and the luminosity of the active galactic nucleus (AGN). Specifically, we have carried out two-dimensional surface brightness decompositions of the host galaxies of nine new AGNs imaged with the Hubble Space Telescope Wide Field Camera 3. The surface brightness decompositions allow us to create ''AGN-free'' images of the galaxies, from which we measure the starlight contribution to the optical luminosity measured through the ground-based spectroscopic aperture. We also incorporate 20 new reverberation-mapping measurements of the Hβ time lag, which is assumed to yield the average Hβ BLR radius. The final sample includes 41 AGNs covering four orders of magnitude in luminosity. The additions and updates incorporated here primarily affect the low-luminosity end of the R BLR -L relationship. The best fit to the relationship using a Bayesian analysis finds a slope of α= 0.533 +0.035 -0.033 , consistent with previous work and with simple photoionization arguments. Only two AGNs appear to be outliers from the relationship, but both of them have monitoring light curves that raise doubt regarding the accuracy of their reported time lags. The scatter around the relationship is found to be 0.19 ± 0.02 dex, but would be decreased to 0.13 dex by the removal of these two suspect measurements. A large fraction of the remaining scatter in the relationship is likely due to the inaccurate distances to the AGN host galaxies. Our results help support the possibility that the R BLR -L relationship could potentially be used to turn the BLRs of AGNs into standardizable candles. This would allow the cosmological expansion of the universe to be probed by a separate population of objects, and over a larger range of redshifts.

  18. THE LOW-LUMINOSITY END OF THE RADIUS-LUMINOSITY RELATIONSHIP FOR ACTIVE GALACTIC NUCLEI

    Energy Technology Data Exchange (ETDEWEB)

    Bentz, Misty C. [Department of Physics and Astronomy, Georgia State University, Atlanta, GA 30303 (United States); Denney, Kelly D.; Vestergaard, Marianne [Dark Cosmology Center, Niels Bohr Institute, Juliane Maries Vej 30, DK-2100 Copenhagen O (Denmark); Grier, Catherine J.; Peterson, Bradley M.; De Rosa, Gisella; Pogge, Richard W. [Department of Astronomy, Ohio State University, 140 West 18th Avenue, Columbus, OH 43210 (United States); Barth, Aaron J. [Department of Physics and Astronomy, 4129 Frederick Reines Hall, University of California, Irvine, CA 92697 (United States); Bennert, Vardha N. [Physics Department, California Polytechnic State University, San Luis Obispo, CA 93407 (United States); Canalizo, Gabriela [Department of Physics and Astronomy, University of California, Riverside, CA 92521 (United States); Filippenko, Alexei V.; Li Weidong [Department of Astronomy, University of California, Berkeley, CA 94720 (United States); Gates, Elinor L. [University of California Observatories/Lick Observatory, P.O. Box 85, Mount Hamilton, CA 95140 (United States); Greene, Jenny E. [Department of Astrophysical Sciences, Princeton University, Peyton Hall - Ivy Lane, Princeton, NJ 08544 (United States); Malkan, Matthew A. [Department of Physics and Astronomy, University of California, Los Angeles, CA 90095 (United States); Stern, Daniel [Jet Propulsion Laboratory, California Institute of Technology, 4800 Oak Grove Drive, Pasadena, CA 91109 (United States); Treu, Tommaso [Department of Physics, University of California, Santa Barbara, CA 93106 (United States); Woo, Jong-Hak, E-mail: bentz@chara.gsu.edu [Astronomy Program, Department of Physics and Astronomy, Seoul National University, Seoul (Korea, Republic of)

    2013-04-20

    We present an updated and revised analysis of the relationship between the H{beta} broad-line region (BLR) radius and the luminosity of the active galactic nucleus (AGN). Specifically, we have carried out two-dimensional surface brightness decompositions of the host galaxies of nine new AGNs imaged with the Hubble Space Telescope Wide Field Camera 3. The surface brightness decompositions allow us to create ''AGN-free'' images of the galaxies, from which we measure the starlight contribution to the optical luminosity measured through the ground-based spectroscopic aperture. We also incorporate 20 new reverberation-mapping measurements of the H{beta} time lag, which is assumed to yield the average H{beta} BLR radius. The final sample includes 41 AGNs covering four orders of magnitude in luminosity. The additions and updates incorporated here primarily affect the low-luminosity end of the R{sub BLR}-L relationship. The best fit to the relationship using a Bayesian analysis finds a slope of {alpha}= 0.533{sup +0.035}{sub -0.033}, consistent with previous work and with simple photoionization arguments. Only two AGNs appear to be outliers from the relationship, but both of them have monitoring light curves that raise doubt regarding the accuracy of their reported time lags. The scatter around the relationship is found to be 0.19 {+-} 0.02 dex, but would be decreased to 0.13 dex by the removal of these two suspect measurements. A large fraction of the remaining scatter in the relationship is likely due to the inaccurate distances to the AGN host galaxies. Our results help support the possibility that the R{sub BLR}-L relationship could potentially be used to turn the BLRs of AGNs into standardizable candles. This would allow the cosmological expansion of the universe to be probed by a separate population of objects, and over a larger range of redshifts.

  19. Effect of voluntary vs. artificial activation on the relationship of muscle torque to speed

    Science.gov (United States)

    Dudley, Gary A.; Harris, Robert T.; Duvoisin, Marc R.; Hather, Bruce M.; Buchanan, Paul

    1990-01-01

    The suggestion by Phillips and Petrofsky (1980) and Wickiewicz et al. (1984) that artificial activation of the knee extensor muscles should result in greater relative changes in torque than those evident with maximal voluntary activation is examined by investigating the speed-torque relationship of the right knee extensor muscle group in eight human subjects in whom activation was achieved by 'maximal' voluntary effort or by electrical stimulation. Torque was measured at a specific knee angle during isokinetic concentric or eccentric actions at velocities between 0.17 and 3.66 rad/s and during isometric actions. It is shown that, with artificial activation, the relative changes in both eccentric and concentric torque were greater as the speed increased; the speed-torque relationship was independed of the extent of activation and was similar to that of an isolated muscle. On the other hand, activation by the central nervous system during maximal effort depended on the speed and the type of muscle action performed.

  20. Mental and Active Preparation: Examining Variations in Women's Processes of Preparing to Leave Abusive Relationships.

    Science.gov (United States)

    Bermea, Autumn M; Khaw, Lyndal; Hardesty, Jennifer L; Rosenbloom, Lindsay; Salerno, Craig

    2017-02-01

    Although the process of leaving abusive relationships has received increased research attention, preparing to leave is still largely understudied. Despite an emphasis on safety planning, not all women take active steps to prepare, and the characteristics and experiences of those who do or do not actively prepare are unknown. We address this gap with a secondary data analysis of interviews with 25 abused mothers in the process of leaving. All women initially engaged in mental planning, where they had emotionally disconnected from their partners. Using constructivist grounded theory techniques, we identified two distinct groups: those whose mental planning led to active planning ( n = 11), and those who moved directly from mental planning to leaving ( n = 14) with little time or need to actively plan. The groups differed on several individual, relationship, and child factors, which may have impacted the ability or decisions to prepare. This study supports the feminist view that survivors are not helpless victims but active agents who strategize for safety. Those who engage solely in mental planning still prepare to leave, even if they do not engage in active planning. Practitioners should consider factors affecting preparations and acknowledge mental planning as a necessary effort in leaving.

  1. The relationship between objectively measured physical activity, salivary cortisol, and the metabolic syndrome score in girls.

    Science.gov (United States)

    DuBose, Katrina D; McKune, Andrew J

    2014-08-01

    The relationship between physical activity levels, salivary cortisol, and the metabolic syndrome (MetSyn) score was examined. Twenty-three girls (8.4 ± 0.9 years) had a fasting blood draw, waist circumference and blood pressure measured, and wore an ActiGraph accelerometer for 5 days. Saliva samples were collected to measure cortisol levels. Previously established cut points estimated the minutes spent in moderate, vigorous, and moderate-to-vigorous physical activity. A continuous MetSyn score was created from blood pressure, waist circumference, high-density-lipoprotein (HDL), triglyceride, and glucose values. Correlation analyses examined associations between physical activity, cortisol, the MetSyn score, and its related components. Regression analysis examined the relationship between cortisol, the MetSyn score, and its related components adjusting for physical activity, percent body fat, and sexual maturity. Vigorous physical activity was positively related with 30 min post waking cortisol values. The MetSyn score was not related with cortisol values after controlling for confounders. In contrast, HDL was negatively related with 30 min post waking cortisol. Triglyceride was positively related with 30 min post waking cortisol and area under the curve. The MetSyn score and many of its components were not related to cortisol salivary levels even after adjusting for physical activity, body fat percentage, and sexual maturity.

  2. Reported frequency of physical activity in a large epidemiological study: relationship to specific activities and repeatability over time

    Directory of Open Access Journals (Sweden)

    Reeves Gillian K

    2011-06-01

    Full Text Available Abstract Background How overall physical activity relates to specific activities and how reported activity changes over time may influence interpretation of observed associations between physical activity and health. We examine the relationships between various physical activities self-reported at different times in a large cohort study of middle-aged UK women. Methods At recruitment, Million Women Study participants completed a baseline questionnaire including questions on frequency of strenuous and of any physical activity. About 3 years later 589,896 women also completed a follow-up questionnaire reporting the hours they spent on a range of specific activities. Time spent on each activity was used to estimate the associated excess metabolic equivalent hours (MET-hours and this value was compared across categories of physical activity reported at recruitment. Additionally, 18,655 women completed the baseline questionnaire twice, at intervals of up to 4 years; repeatability over time was assessed using the weighted kappa coefficient (κweighted and absolute percentage agreement. Results The average number of hours per week women reported doing specific activities was 14.0 for housework, 4.5 for walking, 3.0 for gardening, 0.2 for cycling, and 1.4 for all strenuous activity. Time spent and the estimated excess MET-hours associated with each activity increased with increasing frequency of any or strenuous physical activity reported at baseline (tests for trend, P weighted = 0.71 for questionnaires administered less than 6 months apart, and 52% (κweighted = 0.51 for questionnaires more than 2 years apart. Corresponding values for any physical activity were 57% (κweighted = 0.67 and 47% (κweighted = 0.58. Conclusions In this cohort, responses to simple questions on the frequency of any physical activity and of strenuous activity asked at baseline were associated with hours spent on specific activities and the associated estimated excess MET

  3. An investigation into the relationship between age and physiological function in highly active older adults.

    Science.gov (United States)

    Pollock, Ross D; Carter, Scott; Velloso, Cristiana P; Duggal, Niharika A; Lord, Janet M; Lazarus, Norman R; Harridge, Stephen D R

    2015-02-01

    The relationship between age and physiological function remains poorly defined and there are no physiological markers that can be used to reliably predict the age of an individual. This could be due to a variety of confounding genetic and lifestyle factors, and in particular to ill-defined and low levels of physical activity. This study assessed the relationship between age and a diverse range of physiological functions in a cohort of highly active older individuals (cyclists) aged 55-79 years in whom the effects of lifestyle factors would be ameliorated. Significant associations between age and function were observed for many functions. V̇O2max was most closely associated with age, but even here the variance in age for any given level was high, precluding the clear identification of the age of any individual. The data suggest that the relationship between human ageing and physiological function is highly individualistic and modified by inactivity. Despite extensive research, the relationship between age and physiological function remains poorly characterised and there are currently no reliable markers of human ageing. This is probably due to a number of confounding factors, particularly in studies of a cross-sectional nature. These include inter-subject genetic variation, as well as inter-generational differences in nutrition, healthcare and insufficient levels of physical activity as well as other environmental factors. We have studied a cohort of highly and homogeneously active older male (n = 84) and female (n = 41) cyclists aged 55-79 years who it is proposed represent a model for the study of human ageing free from the majority of confounding factors, especially inactivity. The aim of the study was to identify physiological markers of ageing by assessing the relationship between function and age across a wide range of indices. Each participant underwent a detailed physiological profiling which included measures of cardiovascular, respiratory, neuromuscular

  4. Synthesis and Antiplatelet Activity of Antithrombotic Thiourea Compounds: Biological and Structure-Activity Relationship Studies

    Directory of Open Access Journals (Sweden)

    André Luiz Lourenço

    2015-04-01

    Full Text Available The incidence of hematological disorders has increased steadily in Western countries despite the advances in drug development. The high expression of the multi-resistance protein 4 in patients with transitory aspirin resistance, points to the importance of finding new molecules, including those that are not affected by these proteins. In this work, we describe the synthesis and biological evaluation of a series of N,N'-disubstituted thioureas derivatives using in vitro and in silico approaches. New designed compounds inhibit the arachidonic acid pathway in human platelets. The most active thioureas (compounds 3d, 3i, 3m and 3p displayed IC50 values ranging from 29 to 84 µM with direct influence over in vitro PGE2 and TXA2 formation. In silico evaluation of these compounds suggests that direct blockage of the tyrosyl-radical at the COX-1 active site is achieved by strong hydrophobic contacts as well as electrostatic interactions. A low toxicity profile of this series was observed through hemolytic, genotoxic and mutagenic assays. The most active thioureas were able to reduce both PGE2 and TXB2 production in human platelets, suggesting a direct inhibition of COX-1. These results reinforce their promising profile as lead antiplatelet agents for further in vivo experimental investigations.

  5. Modifiers in rhodium catalysts for carbon monoxide hydrogenation: Structure-activity relationships

    Energy Technology Data Exchange (ETDEWEB)

    Bhore, N. A.

    1989-05-01

    This report is aimed at identifying interesting modified rhodium systems and elucidating structure-activity relationships in these systems with the overall goal of understanding the scientific issues in the catalytic conversion of syngas to oxygenates. Specific additives (sodium and molybdenum) are selected based on the scoping experiments. The effect of the additives on supported rhodium catalysts is then investigated. Throughout the investigation, experiments and analysis were performed on real systems instead of ideal systems. 374 refs., 82 figs., 57 tabs.

  6. Relationship between nutritional status, physical activity and quality of life among gastrointestinal cancer survivors.

    Science.gov (United States)

    Zalina, A Z; Lee, V C; Kandiah, M

    2012-08-01

    The objective of this study was to determine the relationship between nutritional status, physical activity and quality of life among gastrointestinal cancer survivors. A cross-sectional study was conducted among gastrointestinal cancer survivors attending the oncology outpatient clinic in Hospital Selayang, Malaysia. A total of 70 gastrointestinal cancer survivors with a mean age of 52.54 +/- 14.59 years (95% CI: 47.48 - 57.60) were included in this study. Results showed that 40% of the patients were classified as having low physical activity. The mean Patient Generated Subjective Global Assessment (PGSGA) score was 10.27 +/- 7.36 (95% CI: 8.23-12.31) and nearly half the patients (48.6%) were identified as severely malnourished (Stage C). Mean Gastrointestinal Quality of Life Index (GQLFI) score was 103.57 +/- 23.85 (95% CI: 92.94-114.20), and about 24.3% of the patients were classified as having a low quality of life. Pearson's correlation test showed a highly significant negative relationship between nutritional status and quality of life (r = -0.661, pnutritional status (low total mean score of PGSGA), the better the quality of life of the survivors (high total mean score of GQLFI). There was a significant negative relationship between physical activity level and nutritional status score (r = -0.309, pnutritional status (low total mean score of PGSGA). This study shows a significant relationship between nutritional status, physical activity and quality of life among gastrointestinal cancer survivors. Those low in nutritional status have a low quality of life while survivors with higher nutritional status have a better quality of life.

  7. Relationship between complement activation, cellular uptake and surface physicochemical aspects of novel PEG-modifed nanocapsules.

    OpenAIRE

    Mosqueira, Vanessa Carla Furtado; Legrand, Philippe; Gulik, Annette; Bourdon, Olivier; Gref, Ruxandra; Labarre, Denis; Barratt, Gillian

    2001-01-01

    ABSTRACT: The aim of our work was to examine the relationship between modi"cations of the surface of nanocapsules (NC) by adsorption or covalent grafting of poly(ethylene oxide) (PEG), and changes in their phospholipid (PL) content on complement activation (C3 cleavage) and on uptake by macrophages. The physicochemical characterization of the NC included an investigation of their properties, such as surface charge, size, hydrophilicity, morphology and homogeneity. This is the "rst ti...

  8. Molecular Vibration-Activity Relationship in the Agonism of Adenosine Receptors

    OpenAIRE

    Chee, Hyun Keun; Oh, S. June

    2013-01-01

    The molecular vibration-activity relationship in the receptor-ligand interaction of adenosine receptors was investigated by structure similarity, molecular vibration, and hierarchical clustering in a dataset of 46 ligands of adenosine receptors. The resulting dendrogram was compared with those of another kind of fingerprint or descriptor. The dendrogram result produced by corralled intensity of molecular vibrational frequency outperformed four other analyses in the current study of adenosine ...

  9. Customer relationship management activities in e-banking:the case of Iranain banks

    OpenAIRE

    Keramati, Abbas; Salehi-Sangari, Esmail; Farshid, Mana; Toufighi Zavareh, Javad

    2009-01-01

    The aim of this research is to investigate customer relationship management (CRM) activities in e-banking among Iranian banks. These banks are already adopting CRM and approaching it differently, and achieving different rates of success in terms of customer satisfaction and CRM. A comparative approach of their attitudes toward CRM, therefore, will reveal important insights. Following similar approaches researchers have employed in Europe, Pakistan, Malaysia, the UK and Ireland, we investigate...

  10. Physical activity and motor competence present a positive reciprocal longitudinal relationship across childhood and early adolescence

    OpenAIRE

    Lima, Rodrigo Antunes; Pfeiffer, Karin Allor; Larsen, Lisbeth Runge; Bugge, Anna; Møller, Niels Christian; Andersen, Lars Bo; Stodden, David F.

    2017-01-01

    I Brage finner du siste tekst-versjon av artikkelen, og den kan inneholde ubetydelige forskjeller fra forlagets pdf-versjon. Forlagets pdf-versjon finner du på humankinetics.com / In Brage you'll find the final text version of the article, and it may contain insignificant differences from the journal's pdf version. The definitive version is available at humankinetics.com Background: The current study evaluated the reciprocal longitudinal relationship between physical activity (PA) and moto...

  11. The Relationship Between Physical Activity and Depressive Symptoms in Healthy Older Women

    Directory of Open Access Journals (Sweden)

    Virginia Overdorf EdD

    2016-01-01

    Full Text Available Objective: Depression and inactivity in the elderly are major health problems with significant ramifications for healthy aging. Research shows an inverse relationship between depression and physical activity levels. The purpose of the current investigation is to examine the relationship between physical activity and depressive symptoms in healthy older women, first within the framework of exercise programs, and second via the impact of an intervention. Method: Two experiments were conducted. In the first, 65 women, all above the age of 60, participated. Measures of physical activity were gained by self-report using the International Physical Activity Questionnaire while the measure of depressive symptomatology was the Beck Depression Inventory. In the second, 11 women participated in a line dancing intervention, and their self-reported depressive symptomatology was measured prior to and just after the 6-week exercise intervention using the Beck Depression Inventory. In addition, during the second experiment, pedometer data were gathered during the fourth week. Results and Conclusion: The data of the first study revealed a relationship between the total amount of physical activity and scores on the Beck Depression Inventory; that is, the more active a person is, the lower her self-reported depressive symptoms. Significant correlations were found between the Beck Depression Inventory and the reports of vigorous and moderate exercise levels, but not with walking. Participants who were part of an organized exercise group exercised significantly more than those who exercised on their own. In the second study, those who participated in a line dancing intervention had significantly lower Beck Depression Inventory scores post intervention. The implications of these findings for public health are discussed.

  12. The Relationship between Physical Activity during Pregnancy and Postpartum Mood in Primiparous Women

    Directory of Open Access Journals (Sweden)

    M Mirghafourvand

    2016-06-01

    Full Text Available BACKGROUND AND OBJECTIVE: Physical activity might reduce postpartum depressive symptoms and improve temperament. This study aimed to evaluate the relationship between physical activity during pregnancy and postpartum mood in primiparous women. METHODS: This cohort study was conducted in 165 primiparous women aged 18-35 years referring to the healthcare centers in Tehran, Iran, during 2013-2014. The participants were chosen through stratified random sampling and divided into two groups of low physical activity (n=68 and moderate or high physical activity (n=97. Both groups completed the International Physical Activity Questionnaire (IPAQ during weeks 28 and 34 and Depression Anxiety Stress Scale (DASS at the end of the sixth postpartum week. For each sub-scale, the minimum and maximum possible scores of this scale are 0 and 21, respectively. FINDINGS: Mean total scores of stress, anxiety, and depression of the low physical activity group were 9.85±5.74, 5.61±5.11, and 6.23±5.77, respectively, while for the moderate or high physical activity group they were 9.88±5.84, 5.72±5.03, and 6.51±5.70, respectively. In addition, no significant difference was observed between the two groups in terms of mean total score of stress (p=0.969, anxiety (p=0.585, and depression (p=0.396 at the end of the sixth postpartum week. Moreover, no statistically significant relationship was observed between the level of physical activity during pregnancy and postpartum mood. CONCLUSION: According to our results, physical activity during pregnancy is not associated with postpartum stress, anxiety, and depression.

  13. Prediction-error in the context of real social relationships modulates reward system activity

    Directory of Open Access Journals (Sweden)

    Joshua ePoore

    2012-08-01

    Full Text Available The human reward system is sensitive to both social (e.g., validation and non-social rewards (e.g., money and is likely integral for relationship development and reputation building. However, data is sparse on the question of whether implicit social reward processing meaningfully contributes to explicit social representations such as trust and attachment security in pre-existing relationships. This event-related fMRI experiment examined reward system prediction-error activity in response to a potent social reward—social validation—and this activity’s relation to both attachment security and trust in the context of real romantic relationships. During the experiment, participants’ expectations for their romantic partners’ positive regard of them were confirmed (validated or violated, in either positive or negative directions. Primary analyses were conducted using predefined regions of interest, the locations of which were taken from previously published research. Results indicate that activity for mid-brain and striatal reward system regions of interest was modulated by social reward expectation violation in ways consistent with prior research on reward prediction-error. Additionally, activity in the striatum during viewing of disconfirmatory information was associated with both increases in post-scan reports of attachment anxiety and decreases in post-scan trust, a finding that follows directly from representational models of attachment and trust.

  14. Structure activity relationship study of curcumin analogues toward the amyloid-beta aggregation inhibitor.

    Science.gov (United States)

    Endo, Hitoshi; Nikaido, Yuri; Nakadate, Mamiko; Ise, Satomi; Konno, Hiroyuki

    2014-12-15

    Inhibition of the amyloid β aggregation process could possibly prevent the onset of Alzheimer's disease. In this article, we report a structure-activity relationship study of curcumin analogues for anti amyloid β aggregation activity. Compound 7, the ideal amyloid β aggregation inhibitor in vitro among synthesized curcumin analogues, has not only potent anti amyloid β aggregation effects, but also water solubility more than 160 times that of curcumin. In addition, new approaches to improve water solubility of curcumin-type compounds are proposed. Copyright © 2014 Elsevier Ltd. All rights reserved.

  15. Relationship of activity in ascending paths with phase encoding in the lumbar spinal cord

    Directory of Open Access Journals (Sweden)

    O. O. Shugurov

    2012-02-01

    Full Text Available We studied the relationship of discharges phase characteristics in ascending column of spinal cord (SC and specificity of activation of neurones, which generate negative components of evoked potentials of SC. The discharges was recorded from SC at a level of a presence of dorsal column (DC, spinocervical and dorsal spinocerebellar tract in upper lumbar and thoracic segments at a stimulation of a nerve or DC. It is shown, that the phase of the discharges depends on the quantity of synaptic delays in generating chain of such signals. Thus, the phase of a signal can carry the additional information on specificity of activation of the sensory elements in CNS.

  16. Study of the structure-activity relationships of parabens: a practical class

    Energy Technology Data Exchange (ETDEWEB)

    Fernandes, Joao Paulo dos Santos; Savino, Giovanna; Amarante, Andre Cortinas Goncalves, E-mail: joao.fernandes@mackenzie.br [Centro de Ciencias Biologicas e da Saude, Universidade Presbiteriana Mackenzie, Sao Paulo, SP (Brazil); Sousa, Milena Rodrigues de; Silva, Geane Ramos da [Universidade Camilo Castelo Branco, Sao Paulo, SP (Brazil); Cianciulli, Maria Eliza [Universidade do Grande ABC, Santo Andre, SP (Brazil); Correa, Michelle Fidelis; Ferrarini, Marcio [Centro Universitario Sao Camilo, Sao Paulo, SP (Brazil)

    2013-09-01

    Parabens are p-hydroxybenzoic acid esters widely used as preservatives. With the aim of teaching the structure-activity relationships (SAR) knowledge in a practical form, this paper proposed a practical class to view the SAR of parabens as antimicrobial agents. Methyl, ethyl, n-propyl, isopropyl and isopentyl paraben compounds were synthesized and their respective antimicrobial activities were assessed through determination of minimum inhibitory concentrations (MIC) against Staphylococcus aureus ATCC 25923 and Escherichia coli ATCC 25922 stains. With the MIC values, it was possible to verify their correlation with calculated lipophilicity (ClogP). This method can be applied in practical Medicinal Chemistry classes. (author)

  17. Study of the structure-activity relationships of parabens: a practical class

    International Nuclear Information System (INIS)

    Fernandes, João Paulo dos Santos; Savino, Giovanna; Amarante, André Cortinas Gonçalves; Sousa, Milena Rodrigues de; Silva, Geane Ramos da; Cianciulli, Maria Eliza; Corrêa, Michelle Fidelis; Ferrarini, Márcio

    2013-01-01

    Parabens are p-hydroxybenzoic acid esters widely used as preservatives. With the aim of teaching the structure-activity relationships (SAR) knowledge in a practical form, this paper proposed a practical class to view the SAR of parabens as antimicrobial agents. Methyl, ethyl, n-propyl, isopropyl and isopentyl paraben compounds were synthesized and their respective antimicrobial activities were assessed through determination of minimum inhibitory concentrations (MIC) against Staphylococcus aureus ATCC 25923 and Escherichia coli ATCC 25922 stains. With the MIC values, it was possible to verify their correlation with calculated lipophilicity (ClogP). This method can be applied in practical Medicinal Chemistry classes. (author)

  18. Serum prolidase enzyme activity in obese subjects and its relationship with oxidative stress markers.

    Science.gov (United States)

    Aslan, Mehmet; Duzenli, Ufuk; Esen, Ramazan; Soyoral, Yasemin Usul

    2017-10-01

    The relationship between increased serum enzyme activity of prolidase and increased rate of collagen turnover in the arterial wall has been asserted in previous studies. Collagen reflects much of the strength to the connective tissue involved in the arterial wall. Atherosclerosis is very common vessel disease and oxidative stress plays a pivotal role in the etiopathogenesis. Our objective was to examine the serum enzyme activity of prolidase and its possible relationships with oxidative stress parameters in obese subjects. Our present study was conducted 27 obese subjects and 26 age-matched healthy control subjects. The serum enzyme activity of prolidase in all study population was evaluated spectrophotometrically. Oxidative stress levels in obese subjects were analyzed with total antioxidant capacity (TAC) and total oxidant status (TOS) as well as oxidative stress index (OSI). Obese subjects have higher serum TOS and OSI indicators as well as prolidase activity than those in control subjects (for all; pstress levels in obese subjects. The significantly correlation between increased oxidative stress and increased prolidase activity may play a pivotal role in etiopathogenesis of atherosclerotic cardiovascular diseases in obese subjects. Copyright © 2017 Elsevier B.V. All rights reserved.

  19. Quantitative structure activity relationship (QSAR) of piperine analogs for bacterial NorA efflux pump inhibitors.

    Science.gov (United States)

    Nargotra, Amit; Sharma, Sujata; Koul, Jawahir Lal; Sangwan, Pyare Lal; Khan, Inshad Ali; Kumar, Ashwani; Taneja, Subhash Chander; Koul, Surrinder

    2009-10-01

    Quantitative structure activity relationship (QSAR) analysis of piperine analogs as inhibitors of efflux pump NorA from Staphylococcus aureus has been performed in order to obtain a highly accurate model enabling prediction of inhibition of S. aureus NorA of new chemical entities from natural sources as well as synthetic ones. Algorithm based on genetic function approximation method of variable selection in Cerius2 was used to generate the model. Among several types of descriptors viz., topological, spatial, thermodynamic, information content and E-state indices that were considered in generating the QSAR model, three descriptors such as partial negative surface area of the compounds, area of the molecular shadow in the XZ plane and heat of formation of the molecules resulted in a statistically significant model with r(2)=0.962 and cross-validation parameter q(2)=0.917. The validation of the QSAR models was done by cross-validation, leave-25%-out and external test set prediction. The theoretical approach indicates that the increase in the exposed partial negative surface area increases the inhibitory activity of the compound against NorA whereas the area of the molecular shadow in the XZ plane is inversely proportional to the inhibitory activity. This model also explains the relationship of the heat of formation of the compound with the inhibitory activity. The model is not only able to predict the activity of new compounds but also explains the important regions in the molecules in quantitative manner.

  20. Biosynthesis and structure-activity relationships of the lipid a family of glycolipids.

    Science.gov (United States)

    Xiao, Xirui; Sankaranarayanan, Karthik; Khosla, Chaitan

    2017-10-01

    Lipopolysaccharide (LPS), a glycolipid found in the outer membrane of Gram-negative bacteria, is a potent elicitor of innate immune responses in mammals. A typical LPS molecule is composed of three different structural domains: a polysaccharide called the O-antigen, a core oligosaccharide, and Lipid A. Lipid A is the amphipathic glycolipid moiety of LPS. It stimulates the immune system by tightly binding to Toll-like receptor 4. More recently, Lipid A has also been shown to activate intracellular caspase-4 and caspase-5. An impressive diversity is observed in Lipid A structures from different Gram-negative bacteria, and it is well established that subtle changes in chemical structure can result in dramatically different immune activities. For example, Lipid A from Escherichia coli is highly toxic to humans, whereas a biosynthetic precursor called Lipid IV A blocks this toxic activity, and monophosphoryl Lipid A from Salmonella minnesota is a vaccine adjuvant. Thus, an understanding of structure-activity relationships in this glycolipid family could be used to design useful immunomodulatory agents. Here we review the biosynthesis, modification, and structure-activity relationships of Lipid A. Copyright © 2017 Elsevier Ltd. All rights reserved.

  1. Relationship between speed and EEG activity during imagined and executed hand movements

    Science.gov (United States)

    Yuan, Han; Perdoni, Christopher; He, Bin

    2010-04-01

    The relationship between primary motor cortex and movement kinematics has been shown in nonhuman primate studies of hand reaching or drawing tasks. Studies have demonstrated that the neural activities accompanying or immediately preceding the movement encode the direction, speed and other information. Here we investigated the relationship between the kinematics of imagined and actual hand movement, i.e. the clenching speed, and the EEG activity in ten human subjects. Study participants were asked to perform and imagine clenching of the left hand and right hand at various speeds. The EEG activity in the alpha (8-12 Hz) and beta (18-28 Hz) frequency bands were found to be linearly correlated with the speed of imagery clenching. Similar parametric modulation was also found during the execution of hand movements. A single equation relating the EEG activity to the speed and the hand (left versus right) was developed. This equation, which contained a linear independent combination of the two parameters, described the time-varying neural activity during the tasks. Based on the model, a regression approach was developed to decode the two parameters from the multiple-channel EEG signals. We demonstrated the continuous decoding of dynamic hand and speed information of the imagined clenching. In particular, the time-varying clenching speed was reconstructed in a bell-shaped profile. Our findings suggest an application to providing continuous and complex control of noninvasive brain-computer interface for movement-impaired paralytics.

  2. Relationship between Chemical Structure and Antimicrobial Activities of Isothiocyanates from Cruciferous Vegetables against Oral Pathogens.

    Science.gov (United States)

    Ko, Mi-Ok; Kim, Mi-Bo; Lim, Sang-Bin

    2016-12-28

    We evaluated the potentials of 10 isothiocyanates (ITCs) from cruciferous vegetables and radish root hydrolysate for inhibiting the growth of oral pathogens, with an emphasis on assessing any structure-function relationship. Structural differences in ITCs impacted their antimicrobial activities against oral pathogens differently. The indolyl ITC (indol-3-carbinol) was the most potent inhibitor of the growth of oral pathogens, followed by aromatic ITCs (benzyl ITC (BITC) and phenylethyl ITC (PEITC)) and aliphatic ITCs (erucin, iberin, and sulforaphene). Sulforaphene, which is similar in structure, but has one double bond, showed higher antimicrobial activity than sulforaphane. Erucin, which has a thiol group, showed higher antimicrobial activity than sulforaphane, which has a sulfinyl group. BITC and iberin with a short chain exhibited higher antimicrobial potential than PEITC and sulforaphane with a longer chain, respectively. ITCs have strong antimicrobial activities and may be useful in the prevention and management of dental caries.

  3. Stimulation of Orobanche ramosa seed germination by fusicoccin derivatives: a structure-activity relationship study.

    Science.gov (United States)

    Evidente, Antonio; Andolfi, Anna; Fiore, Michele; Boari, Angela; Vurro, Maurizio

    2006-01-01

    A structure-activity relationship study was conducted assaying 25 natural analogues and derivatives of fusicoccin (FC), and cotylenol, the aglycone of cotylenins, for their ability to stimulate the seed germination of the parasitic species Orobanche ramosa. Some of the compounds tested proved to be highly active, being 8,9-isopropylidene of the corresponding FC aglycone and the dideacetyl derivative the most active FC derivatives. In both groups of glucosides and aglycones (including cotylenol), the most important structural feature to impart activity appears to be the presence of the primary hydroxy group at C-19. Furthermore, the functionalities and the conformation of the carbotricyclic ring proved to play a significant role. The dideacetyl derivative of FC, being easily and rapidly obtainable in high yield starting by FC, could be of interest for its practical application as a stimulant of Orobanche ramosa seed germination, inducing the "suicidal germination", an interesting approach for parasitic plant management.

  4. Structure-activity relationship of antiparasitic and cytotoxic indoloquinoline alkaloids, and their tricyclic and bicyclic analogues.

    Science.gov (United States)

    Van Baelen, Gitte; Hostyn, Steven; Dhooghe, Liene; Tapolcsányi, Pál; Mátyus, Péter; Lemière, Guy; Dommisse, Roger; Kaiser, Marcel; Brun, Reto; Cos, Paul; Maes, Louis; Hajós, György; Riedl, Zsuzsanna; Nagy, Ildikó; Maes, Bert U W; Pieters, Luc

    2009-10-15

    Based on the indoloquinoline alkaloids cryptolepine (1), neocryptolepine (2), isocryptolepine (3) and isoneocryptolepine (4), used as lead compounds for new antimalarial agents, a series of tricyclic and bicyclic analogues, including carbolines, azaindoles, pyrroloquinolines and pyrroloisoquinolines was synthesized and biologically evaluated. None of the bicyclic compounds was significantly active against the chloroquine-resistant strain Plasmodium falciparum K1, in contrast to the tricyclic derivatives. The tricyclic compound 2-methyl-2H-pyrido[3,4-b]indole (9), or 2-methyl-beta-carboline, showed the best in vitro activity, with an IC(50) value of 0.45 microM against P. falciparum K1, without apparent cytotoxicity against L6 cells (SI>1000). However, this compound was not active in the Plasmodium berghei mouse model. Structure-activity relationships are discussed and compared with related naturally occurring compounds.

  5. Relationship between physical activity and markers of oxidative stress in independent community-living elderly individuals.

    Science.gov (United States)

    Fraile-Bermúdez, A B; Kortajarena, M; Zarrazquin, I; Maquibar, A; Yanguas, J J; Sánchez-Fernández, C E; Gil, J; Irazusta, A; Ruiz-Litago, F

    2015-10-01

    The aim of the present study was to examine the relationship between objective data of physical activity and markers of oxidative stress in older men and women. Participants were old adults, aged≥60years (61 women and 34 men) who were all capable of performing basic daily activities by themselves and lived on their own. To describe physical activity we used objective data measured by accelerometers which record active and sedentary periods during everyday life for five days. Determination of oxidative stress was conducted from three perspectives: determination plasma total antioxidant status (TAS), plasma antioxidant enzyme activities, i.e., glutathione peroxidase (GPx), catalase (CAT) and superoxide dismutase (SOD), and membrane lipid peroxidation (TBARS). In the group of women, those who met physical activity recommendations (WR) had lower level of TAS. In addition, the moderate to vigorous physical activity (MVPA) was negatively correlated with TAS. Simultaneously, MVPA was correlated with increase in the GPx antioxidant enzyme activity, and the counts per minute were positively correlated with CAT activity. In the group of men, the cpm and the MVPA were negatively correlated with lipid peroxidation while lifestyle physical activity was positively correlated with CAT activity. These findings suggest that MVPA in the elderly although it is related to a decrease in the TAS in women, induces adaptive increase in antioxidant enzyme activity and decreases lipid peroxidation in both women and men. These results suggest that at this time of life, it is not only the amount of physical activity performed that is important but also its intensity. Copyright © 2015 Elsevier Inc. All rights reserved.

  6. Perceived consequences of casual online sexual activities on heterosexual relationships: a u.s. Online survey.

    Science.gov (United States)

    Grov, Christian; Gillespie, Brian Joseph; Royce, Tracy; Lever, Janet

    2011-04-01

    Some researchers have illustrated how the Internet can provide users with an ideal atmosphere to explore sexuality; however, most have stressed the Internet's negative impact on intimate relationships. Notably, much of this research has focused on the small minority of men who compulsively engage in online sexual activities (OSA), overlooking the majority of men and women who use OSA recreationally (either individually or with a partner). Addressing these limitations, data on heterosexual adults in committed relationships were taken from the 2004 "ELLE/msnbc.com Cyber-sex and Romance Survey" (n = 8,376). In quantitative analyses, men were less likely than women to express concerns and more likely to hold favorable attitudes about their partner's OSA. With regard to the impact of OSA on intimate relationships, men and women did not differ in becoming "more open to new things," and finding it easier "to talk about what [they] want sexually." Negative impacts were also identified, with women more likely to indicate they had less sex as a result of a partner's OSA, and men more likely to indicate they were less aroused by real sex as a result of their own OSA. Generally, qualitative results mirrored quantitative ones. Additionally, qualitative data suggested that moderate or light amounts of OSA yield relationship benefits for both female and male users, including increases in the quality and frequency of sex, and increased intimacy with real partners. In addition, men who used the Internet moderately, and men and women who reported being light users, stated that engaging in tandem OSA fostered better sexual communication with partners. Findings underscore the need to explore further the impact that online sexual activities can have on real-life committed relationships.

  7. Perceived Consequences of Casual Online Sexual Activities on Heterosexual Relationships: A U.S. Online Survey

    Science.gov (United States)

    Gillespie, Brian Joseph; Royce, Tracy; Lever, Janet

    2018-01-01

    Some researchers have illustrated how the Internet can provide users with an ideal atmosphere to explore sexuality; however, most have stressed the Internet’s negative impact on intimate relationships. Notably, much of this research has focused on the small minority of men who compulsively engage in online sexual activities (OSA), overlooking the majority of men and women who use OSA recreationally (either individually or with a partner). Addressing these limitations, data on heterosexual adults in committed relationships were taken from the 2004 “ELLE/msnbc.com Cyber-sex and Romance Survey” (n = 8,376). In quantitative analyses, men were less likely than women to express concerns and more likely to hold favorable attitudes about their partner’s OSA. With regard to the impact of OSA on intimate relationships, men and women did not differ in becoming “more open to new things,” and finding it easier “to talk about what [they] want sexually.” Negative impacts were also identified, with women more likely to indicate they had less sex as a result of a partner’s OSA, and men more likely to indicate they were less aroused by real sex as a result of their own OSA. Generally, qualitative results mirrored quantitative ones. Additionally, qualitative data suggested that moderate or light amounts of OSA yield relationship benefits for both female and male users, including increases in the quality and frequency of sex, and increased intimacy with real partners. In addition, men who used the Internet moderately, and men and women who reported being light users, stated that engaging in tandem OSA fostered better sexual communication with partners. Findings underscore the need to explore further the impact that online sexual activities can have on real-life committed relationships. PMID:20174862

  8. THE MEDIATION ROLE OF RELATIONSIP QUALITY PERCEPTION ON THE RELATIONSHIP BETWEEN RELATIONSHIP MARKETING ACTIVITIES AND RE-PURCHASE INTENTION

    Directory of Open Access Journals (Sweden)

    Özer YILMAZ

    2016-08-01

    Full Text Available This study attempted to determine the effect of banks' relationship marketing operations on consumers' intentions of repurchasing and the mediator role of relational quality perception on this effect.  Data used in this study were gathered through a questionnaire from 482 participants in Balıkesir city centre. Descriptive statistics and structural equation modeling based on PLS algorithm (PLS-YEM were used for the analysis. Results indicated that banks' relationship marketing operations significantly and positively affected consumers' intentions of repurchasing and relational quality perceptions of consumers had a complete mediator effect on this relationship.

  9. Quantitative Structure-Activity Relationship of Insecticidal Activity of Benzyl Ether Diamidine Derivatives

    Science.gov (United States)

    Zhai, Mengting; Chen, Yan; Li, Jing; Zhou, Jun

    2017-12-01

    The molecular electrongativity distance vector (MEDV-13) was used to describe the molecular structure of benzyl ether diamidine derivatives in this paper, Based on MEDV-13, The three-parameter (M 3, M 15, M 47) QSAR model of insecticidal activity (pIC 50) for 60 benzyl ether diamidine derivatives was constructed by leaps-and-bounds regression (LBR) . The traditional correlation coefficient (R) and the cross-validation correlation coefficient (R CV ) were 0.975 and 0.971, respectively. The robustness of the regression model was validated by Jackknife method, the correlation coefficient R were between 0.971 and 0.983. Meanwhile, the independent variables in the model were tested to be no autocorrelation. The regression results indicate that the model has good robust and predictive capabilities. The research would provide theoretical guidance for the development of new generation of anti African trypanosomiasis drugs with efficiency and low toxicity.

  10. Relationship between self-reported dietary intake and physical activity levels among adolescents: The HELENA study

    Directory of Open Access Journals (Sweden)

    Le Donne Cinzia

    2011-02-01

    Full Text Available Abstract Background Evidence suggests possible synergetic effects of multiple lifestyle behaviors on health risks like obesity and other health outcomes. Therefore it is important to investigate associations between dietary and physical activity behavior, the two most important lifestyle behaviors influencing our energy balance and body composition. The objective of the present study is to describe the relationship between energy, nutrient and food intake and the physical activity level among a large group of European adolescents. Methods The study comprised a total of 2176 adolescents (46.2% male from ten European cities participating in the HELENA (Healthy Lifestyle in Europe by Nutrition in Adolescence study. Dietary intake and physical activity were assessed using validated 24-h dietary recalls and self-reported questionnaires respectively. Analyses of covariance (ANCOVA were used to compare the energy and nutrient intake and the food consumption between groups of adolescents with different physical activity levels (1st to 3rd tertile. Results In both sexes no differences were found in energy intake between the levels of physical activity. The most active males showed a higher intake of polysaccharides, protein, water and vitamin C and a lower intake of saccharides compared to less active males. Females with the highest physical activity level consumed more polysaccharides compared to their least active peers. Male and female adolescents with the highest physical activity levels, consumed more fruit and milk products and less cheese compared to the least active adolescents. The most active males showed higher intakes of vegetables and meat, fish, eggs, meat substitutes and vegetarian products compared to the least active ones. The least active males reported the highest consumption of grain products and potatoes. Within the female group, significantly lower intakes of bread and cereal products and spreads were found for those reporting to

  11. A reexamination of the relationship between volatility, liquidity and trading activity

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    Khine Kyaw

    2013-03-01

    Full Text Available Este trabajo investiga si la relación entre actividad negociadora en el mercado de acciones, la liquidez del mercado y la volatilidad a nivel de cartera, es similar a dicha relación a nivel deacciones individuales. Para las carteras de empresas de mayor tamaño, la mayor actividad negociadora está relacionada con mayor liquidez y más volatilidad. Sin embargo, a pesar de quela relación volatilidad-liquidez es la misma para las carteras de acciones pequeñas, encontramos que la mayor actividad negociadora está negativamente asociada con la liquidez para estaagrupación. Este contraste en las relaciones está causado por las interrelaciones dinámicas entre las tres variables y una vez que se controla por esas interrelaciones, dicho contraste en losresultados desparece. Estos hallazgos contribuyen al debate sobre el comportamiento del mercado, que ha adquirido un renovado interés en los últimos años.We investigate whether the relationship between equity trading activity, market liquidity and return volatility at the portfolio level is similar to the relationship at the individual security level. For the very largest firm-size portfolio, higher trading activity is positively associated with greater liquidity and more volatile returns. However, despite the volatility-liquidity relationship being the same for smaller equity portfolios, we find that higher trading activity is negatively associated with liquidity for this grouping. These contrasting relationships are shown to be caused by the interdynamics between all three variables and once we control for these interrelationships, the contrasting results disappear. The findings contribute to the debate on market behaviour that has taken on renewed vigour in recent years.

  12. Relationship between the sensation of activity limitation and the results of functional assessment in asthma patients.

    Science.gov (United States)

    Vermeulen, Francois; Chirumberro, Audrey; Rummens, Peter; Bruyneel, Marie; Ninane, Vincent

    2017-08-01

    In asthma patients, the assessment of activity limitation is based on questions evaluating how limited the patient feels in their activities. However, the lack of functional data complicates the interpretation of the answers. We aimed to evaluate the intensity of relationships between the patient's perception of activity limitation and the results of several functional tests. Twenty patients complaining of asthma exacerbation were invited to complete three scores (Chronic Respiratory Disease questionnaire, Asthma Control Questionnaire, Hospital Anxiety and Depression scale). They also underwent lung function measurements, a 6-minute walk test and a cardio-pulmonary exercise test. In addition, physical activity was studied by actigraphy. Spearman's rank correlation coefficients between the patient's perception of activity limitation and each of the other parameters were analysed. Five parameters were significantly correlated with the perception of activity limitation: ACQ question 4, related to dyspnea (rs 0.74, p perception of activity limitation. In response to questions about limitation of activity, patients do not specifically answer mentioning physical limitation but rather the psychological burden associated with this constraint.

  13. Bacterial activity in a reservoir determined by autoradiography and its relationships to phyto- and zooplankton

    International Nuclear Information System (INIS)

    Simek, K.

    1986-01-01

    In the drinking water reservoir Rimov (Southern Bohemia) bacterioplankton was studied during 1983. Special attention was given to the relationships between parameters of bacterial abundance, total and individual activity. Bacterial counts and biomass was assessed and autoradiographic determinations of the proportion of active bacteria incorporating thymidine (Th) and a mixture of amino acids (AA) and total uptake rate of AA were made over a year in the surface layer and during summer stratification from the thermocline and 15 m depth. Specific activity of metabolically active bacteria and specific activity per unit of biomass were negatively correlated with counts of metabolizing cells and with bacterial biomass, respectively. Total and individual heterotrophic activity and counts of bacteria coincided with the changes of phytoplankton biomass, whereas bacteria incorporating Th were more tightly correlated with primary production. The most significant relation of metabolically active bacteria was found to cladoceran biomass. Thus, this part of heterotrophic bacterial activity seems to be stimulated by leakage of dissolved organic matter from phytoplankton being disrupted and incompletely digested by cladocerans rather than from healthy photosynthetizing cells. (author)

  14. Relationship between diet and physical activity level in adolescents from post-grammar schools.

    Science.gov (United States)

    Dmitruk, Agnieszka; Kunicka, Izabela; Popławska, Helena; Hołub, Wojciech

    2016-01-01

    Appropriate diet and physical activity are vital determinants of psychophysical development in children and adolescents. The aim of the study was to analyse an association between dietary habits and physical activity levels of adolescents from post-grammar schools. The study included 110 girls and 65 boys between 16 and 19 years of age from two post-grammar schools in Biała Podlaska in Poland. They were subjected to a diagnostic survey providing information on their diet (number of meals a day, their regularity, frequency of bread, dairy, meat, fish, sweet, fruit, vegetable and fast food consumption, preferred ways of food processing). Physical activity levels were determined with the International Physical Activity Questionnaire--Short Form (IPAQ-SF). Based on these data, the respondents were stratified to high, moderate and low physical activity groups. Due to small number of participants presenting with low physical activity levels, we did not include this group in further analyses. The significance of differences in the dietary habits of adolescents presenting with high and moderate physical activity levels was verified with the χ2 test. Most girls and boys presented with high levels of physical activity. However, we did not find an evident relationship between dietary habits and physical activity levels. Girls from high and moderate physical activity groups differed solely in terms of the number of daily meals, frequency of meat and sweet consumption, and significant intergroup differences observed among boys pertained to the frequencies of whole-wheat bread, meat and fast food consumption. The abovementioned food products were consumed more often by girls and boys presenting with high physical activity levels. The dietary mistakes observed in physically active adolescents from post-secondary schools justify intensification of their dietary education programs.

  15. PLTP activity in premenopausal women. Relationship with lipoprotein lipase, HDL, LDL, body fat, and insulin resistance.

    Science.gov (United States)

    Murdoch, S J; Carr, M C; Hokanson, J E; Brunzell, J D; Albers, J J

    2000-02-01

    Plasma phospholipid transfer protein (PLTP) is thought to play a major role in the facilitated transfer of phospholipids between lipoproteins and in the modulation of high density lipoprotein (HDL) particle size and composition. However, little has been reported concerning the relationships of PLTP with plasma lipoprotein parameters, lipolytic enzymes, body fat distribution, insulin, and glucose in normolipidemic individuals, particularly females. In the present study, 50 normolipidemic healthy premenopausal females were investigated. The relationships between the plasma PLTP activity and selected variables were assessed. PLTP activity was significantly and positively correlated with low density lipoprotein (LDL) cholesterol (r(s) = 0.53), apoB (r(s) = 0.44), glucose (r(s) = 0.40), HDL cholesterol (r(s) = 0.38), HDL(3) cholesterol (r(s) = 0.37), lipoprotein lipase activity (r(s) = 0.36), insulin (r(s) = 0.33), subcutaneous abdominal fat (r(s) = 0.36), intra-abdominal fat (r(s) = 0.29), and body mass index (r(s) = 0.29). HDL(2) cholesterol, triglyceride, and hepatic lipase were not significantly related to PLTP activity. As HDL(2) can be decreased by hepatic lipase and hepatic lipase is increased in obesity with increasing intra-abdominal fat, the participants were divided into sub-groups of non-obese (n = 35) and obese (n = 15) individuals and the correlation of PLTP with HDL(2) cholesterol was re-examined. In the non-obese subjects, HDL(2) cholesterol was found to be significantly and positively related to PLTP activity (r(s) = 0.44). Adjustment of the HDL(2) values for the effect of hepatic lipase activity resulted in a significant positive correlation between PLTP and HDL(2) (r(s) = 0.41), indicating that the strength of the relationship between PLTP activity and HDL(2) can be reduced by the opposing effect of hepatic lipase on HDL(2) concentrations. We conclude that PLTP-facilitated lipid transfer activity is related to HDL and LDL metabolism, as well as

  16. The attachment system in fledgling relationships: an activating role for attachment anxiety.

    Science.gov (United States)

    Eastwick, Paul W; Finkel, Eli J

    2008-09-01

    Is it sensible to study attachment dynamics between potential romantic partners before they share a full-fledged attachment bond? The present data indicate that such an approach may reveal novel insights about initial attraction processes. Four studies suggest that the state-like experience of attachment anxiety has functional implications within fledgling (i.e., desired or undeveloped) romantic relationships, well before the formation of an attachment bond. Studies 1 and 3 reveal that attachment anxiety directed toward a particular romantic interest is elevated before (in comparison with after) participants report being in an established relationship. Studies 2 and 3 demonstrate that such partner-specific attachment anxiety predicts attachment-relevant outcomes in fledgling relationships, including proximity seeking, safe haven, secure base, passionate love, and other approach behaviors. These associations were reliable above and beyond (and were typically as strong as or stronger than) the effect of sexual desire. Finally, Study 4 presents evidence that partner-specific attachment anxiety may cause several of these attachment-relevant outcomes. Attachment anxiety seems to be a normative experience and may signal the activation of the attachment system during the earliest stages of romantic relationships.

  17. EXAMINATION OF EMPIRICAL RELATIONSHIPS BETWEEN INDUSTRIAL ACTIVITIES AND AGRICULTURAL POLICY OUTPUTS IN NIGERIA (1970-2012

    Directory of Open Access Journals (Sweden)

    Sunday Brownson Akpan

    2014-01-01

    Full Text Available The study investigated relationships between agricultural policy output (proxy by the agricultural productivity index, agricultural GDP/total GDP and crop productivity index and output of industrial sector (proxy by the industrial capacity utilization rate from 1970 to 2012 period in Nigeria. The study employed time series variables obtained from the Central Bank of Nigeria (CBN, National Bureau of Statistics and Food and Agricultural Organization (FAO. Augmented Dickey-Fuller unit root test was conducted on the specified time series, and the result showed that all non-growth rate series were integrated of order one, while growth rate series were stationary at level. The two-step Engle Granger method was employed to test for the presence of cointegration among specified variables. The result revealed that variables were not co-integrated. To avoid spurious regression, the specified models for non-growth rate series were estimated at first difference of the log variables. The empirical result revealed that, the industrial activities Granger cause crop activities in Nigeria. Also, the industrial activity has insignificant relationship with agricultural productivity indices in Nigeria. The same result was also obtained for industrial activities and agricultural GDP/total GDP. However, the result further revealed that, the industrial activity has significant negative correlation with the crop productivity index in Nigeria. These imply that, agricultural production had not played significant role in industrial development in Nigeria. This result suggests that, there is no significant impact of the backward integration policy of the agricultural sector on industrial sector in Nigeria. In addition, the result revealed that, agricultural policies during liberalization era (1986 - 2012 shifted the coefficient of the industrial activities positively. Therefore, it is recommended that the agricultural production in Nigeria should be boosted so as to

  18. Prevalence of metabolic syndrome and its relationship with physical activity in suburban Beijing, China.

    Science.gov (United States)

    Zhang, Wei-Hong; Xue, Peng; Yao, Meng-Ying; Chang, Hai-Min; Wu, Yan; Zhang, Lei

    2013-01-01

    The present study aimed to estimate the up-to-date prevalence of metabolic syndrome and its relationship with physical activity among suburban adults in Beijing, China. A cross-sectional survey in a representative sample of 19,003 suburban adults aged 18-76 years was carried out in 2007-2008. Data was collected via questionnaires and blood pressure, anthropometric, and laboratory measurements. Of the residents aged 18-76 years in suburban Beijing, 25.9% (27.3% in men and 25.1% in women), 21.3% (19.4% in men and 22.9% in women), and 25.3% (24.2% in men and 26.1% in women) had 1 component, 2 components, and 3 or more components of metabolic syndrome, respectively. The age-standardized prevalence of metabolic syndrome and its components, including abdominal obesity, elevated triglycerides, reduced high-density lipoprotein cholesterol, elevated blood pressure, and elevated fasting plasma glucose, decreased across categories with increasing physical activity. After adjusting for age, sex, education level, smoking, and alcohol consumption, residents were more likely to have metabolic syndrome across categories with decreasing physical activity; a similar relationship also applied to components of metabolic syndrome. A high prevalence of metabolic syndrome and its components is commonly present in suburban Beijing. Increasing physical activity can reduce the relative risk of metabolic syndrome and it components.

  19. The Relationship between Interpersonal Intelligence, Reading Activity and Vocabulary Learning among Iranian EFL Learners

    Directory of Open Access Journals (Sweden)

    Mustapha Hajebi

    2018-03-01

    Full Text Available The aim of this paper was to describe the relationship between Interpersonal Intelligence and the learners' vocabulary learning through teaching reading activity so as to see whether this type of intelligence contributes to better vocabulary learning and whether there is any significant relationship between the performance of participants with interpersonal intelligence and their vocabulary learning in reading activity or not. This quantitative study consisted of a vocabulary test, a reading passage, an English proficiency test and a Multiple Intelligences questionnaire followed the study. A pre- test and post -test were conducted to get the differences in the students‟ post- test vocabulary score and their pre- test vocabulary score served as their gain score in vocabulary knowledge through reading. The comparison between the students‟ scores showed that there was no significant difference in the final performance of two groups. Therefore, this study doesn‟t support the idea of relationship between interpersonal intelligence and vocabulary learning through reading, but as a positive point, the present study indicated that reading texts can greatly assist the learners in developing the level of their vocabulary knowledge. This study proved to be useful for Iranian EFL learners and also EFL teachers can adopt the technique in their classes to advance their students' language learning. A comparison of the results after the next course cycle will then allow us to assess the effects of enhancing vocabulary knowledge, which would not be possible without reading texts.

  20. [Application of chemometrics in composition-activity relationship research of traditional Chinese medicine].

    Science.gov (United States)

    Han, Sheng-Nan

    2014-07-01

    Chemometrics is a new branch of chemistry which is widely applied to various fields of analytical chemistry. Chemometrics can use theories and methods of mathematics, statistics, computer science and other related disciplines to optimize the chemical measurement process and maximize access to acquire chemical information and other information on material systems by analyzing chemical measurement data. In recent years, traditional Chinese medicine has attracted widespread attention. In the research of traditional Chinese medicine, it has been a key problem that how to interpret the relationship between various chemical components and its efficacy, which seriously restricts the modernization of Chinese medicine. As chemometrics brings the multivariate analysis methods into the chemical research, it has been applied as an effective research tool in the composition-activity relationship research of Chinese medicine. This article reviews the applications of chemometrics methods in the composition-activity relationship research in recent years. The applications of multivariate statistical analysis methods (such as regression analysis, correlation analysis, principal component analysis, etc. ) and artificial neural network (such as back propagation artificial neural network, radical basis function neural network, support vector machine, etc. ) are summarized, including the brief fundamental principles, the research contents and the advantages and disadvantages. Finally, the existing main problems and prospects of its future researches are proposed.

  1. Relationship between leptin concentrations and disease activity in patients with rheumatoid arthritis.

    Science.gov (United States)

    Batún-Garrido, José Antonio de Jesús; Salas-Magaña, Marisol; Juárez-Rojop, Isela Esther; Hernández-Núñez, Eúfrates; Olán, Francisco

    2018-05-11

    Multiple studies have found a direct relationship between leptin concentrations and disease activity in rheumatoid arthritis. We studied 77 patients with the diagnosis of rheumatoid arthritis; the leptin determination was through an enzyme immunoassay. Disease activity was assessed by the DAS-28 CRP. A multivariate logistic regression model was used to determine the association between significant variables and leptin concentrations. 40.3% of the patients were in remission, 41.6% were mildly active, 11.7% were moderately active and 6.5% were severely active. The results show an independent association between higher concentrations of leptin and disease activity (OR 1.7; 95% CI 1.4-3.2; p .03), the number of swollen joints (OR 4.6; 95% CI 1.7-8.3; p .000), the number of painful joints (OR 3.4; 95% CI 1.6-4.6; p .000), and the presence of metabolic syndrome (OR 1.3; 95% IC 1.2-1,9; p .045). The data suggest that serum leptin is elevated in patients with active RA. Copyright © 2017 Elsevier España, S.L.U. All rights reserved.

  2. Objectively measured sedentary behavior and physical activity in office employees: relationships with presenteeism.

    Science.gov (United States)

    Brown, Helen Elizabeth; Ryde, Gemma C; Gilson, Nicholas D; Burton, Nicola W; Brown, Wendy J

    2013-08-01

    Employee presenteeism is the extent to which health conditions adversely affect at-work productivity. Given the links between health and activity, this study examined associations between objectively measured physical activity, sedentary behavior, and presenteeism. Participants were 108 office employees (70% women, mean age 40.7 ± 11.2 years). Activity was measured using ActiGraph GT3X+ accelerometers to determine sedentary (≤150 counts) and light (151 to 1689 counts) activity; presenteeism with the Work Limitations Questionnaire. Fifty-seven percent of time was spent in sedentary behavior and 38% in light activity. The median Work Limitations Questionnaire Index was 4.38; 6% of participants reported at least moderate impairment. Significant associations were reported for time spent in sedentary behavior before/after work (odds ratio [OR] = 2.58; 95% CI: 1.08 to 6.20) and in light activity, overall (OR = 0.43; 95% CI: 0.19 to 0.97) and during workday lunch hours (OR = 0.34; 95% CI: 0.15 to 0.77), and presenteeism. Future studies should seek greater variation in employee levels of activity and presenteeism to confirm these relationships.

  3. The relationship between walking, manual dexterity, cognition and activity/participation in persons with multiple sclerosis.

    Science.gov (United States)

    Kierkegaard, Marie; Einarsson, Ulrika; Gottberg, Kristina; von Koch, Lena; Holmqvist, Lotta Widén

    2012-05-01

    Multiple sclerosis has a vast impact on health, but the relationship between walking, manual dexterity, cognition and activity/participation is unclear. The specific aims were to explore the discriminative ability of measures of walking, manual dexterity and cognition, and to identify cut-off values in these measures, for prediction of independence in personal and instrumental activities of daily living (ADL) and activity/participation in social and lifestyle activities. Data from 164 persons with multiple sclerosis were collected during home visits with the following measures: the 2 × 5 m walk test, the Nine-hole Peg Test, the Symbol Digit Modalities Test, the Katz Personal and Instrumental ADL Indexes, and the Frenchay Activities Index (measuring frequency in social and lifestyle activities). The 2 × 5 m walk test and the Nine-hole Peg Test had high and better discriminative and predictive ability than the Symbol Digit Modalities Test. Cut-off values were identified. The accuracy of predictions was increased above all by combining the 2 × 5 m walk test and the Nine-hole Peg Test. The proposed cut-off values in the 2 × 5 m walk test and the Nine-hole Peg Test may be used as indicators of functioning and to identify persons risking activity limitations and participation restrictions. However, further studies are needed to confirm the usefulness in clinical practice.

  4. Vegetation Activity Trend and Its Relationship with Climate Change in the Three Gorges Area, China

    Directory of Open Access Journals (Sweden)

    Guifeng Han

    2013-01-01

    Full Text Available Based on SPOT/VGT NDVI time series images from 1999 to 2009 in the Three Gorges Area (TGA, we detected vegetation activity and trends using two methods, the Mann-Kendall and Slope tests. The relationships between vegetation activity trends and annual average temperature and annual total precipitation were analyzed using observational data in seven typical meteorological stations. Vegetation activity presents a distinctive uptrend during the study period, especially in Fengjie, Yunyang, Wushan, Wuxi, and Badong counties located in the midstream of the Three Gorges Reservoir. However, in the Chongqing major area (CMA and its surrounding areas and Fuling, Yichang, and part of Wanzhou, vegetation activity shows a decreasing trend as a result of urban expansion. The NDVI has two fluctuation troughs in 2004 and 2006. The annual mean temperature presents a slight overall upward trend, but the annual total precipitation does not present a significant trend. And they almost have no significant correlations with the NDVI. Therefore, temperature and precipitation are not major influences on vegetation activity change. Instead, increasing vegetation cover benefits from a number of environment protection policies and management, and ecological construction is a major factor resulting in the upward trend. In addition, resettlement schemes mitigate the impact of human activity on vegetation activity.

  5. Relationship between motivation and learning in physical education and after-school physical activity.

    Science.gov (United States)

    Chen, Senlin; Sun, Haichun; Zhu, Xihe; Chen, Ang

    2014-12-01

    A primary goal of physical education is to develop physically literate individuals with the knowledge, skills, and confidence necessary for a physically active lifestyle. Guided by the expectancy-value and interest motivation theories, the purpose of this study was to identify the relationship between students' motivation and health-related fitness knowledge developed in physical education and their after-school physical activity participation. Third-, 4th-, and 5th-grade students (N = 293) from 6 elementary schools in a large metropolitan school district in the United States provided data on expectancy beliefs and perceived task values, situational interest, health-related fitness knowledge, and after-school physical activity. Data were analyzed using descriptive statistics and a simultaneous multiple regression model. It was found that expectancy beliefs (β = .20, t = 2.16, p = .03) and perceived exploration demand (β = .25, t = 2.58, p = .01), a source for situational interest, were positively related to after-school physical activity. The 2 variables, however, accounted for only 11.2% of the variances for children's after-school physical activity participation. This study demonstrates that students' active exploration and expectancy beliefs for success in physical education have limited influence on leisure-time physical activity participation.

  6. A study on relationship between no-interest based activities on performance of Iranian banks

    Directory of Open Access Journals (Sweden)

    Alireza Daghighi Asl

    2012-10-01

    Full Text Available In this paper, we study the effects of no-interest activities on return of some Iranian banks over the period of 2006-2011 using Pearson correlation as well as regression analysis. The paper uses two independent variables where the first one is obtained as a difference between other no-interest incomes with commission fee and the second one is the commission fee income. There are three dependent variables including return on investment, return of assets and risk, leading us to setup three regressions analysis. The result of our survey indicates that no-interest based activities have meaningful effects on the performances of banks. In addition, there are some meaningful relationships among interest free activities, which are mostly in terms of negative relations.

  7. Quality assessment of shoulder plyometric exercises: Examining the relationship to scapular muscle activity.

    Science.gov (United States)

    Calé-Benzoor, Maya; Maenhout, Annelies; Arnon, Michal; Tenenbaum, Gershon; Werrin, Mia; Cools, Ann

    2017-07-01

    The purpose of the study was to evaluate performance quality of shoulder plyometric exercises, and examine the relationship to scapular muscle activation during an intense exercise bout. Observational study. University laboratory. 32 healthy university students (male/female: 14/18) volunteers. Subjects performed 10 plyometric exercises. Surface EMG of upper (UT), middle (MT) and lower (LT) trapezius and serratus anterior (SA) was registered. A quality assessment questionnaire was administered at the beginning and end of the exercise bout. Muscle activation at the beginning and end was evaluated by t-test. Mixed repeated measures ANOVA was conducted to test the effects of criterion-quality, time, muscles, exercises, and their interactions. Increased EMG activation was noted in 34/40 cases, (21/40 significant (p plyometric exercises. Ability to keep a consistent arc of motion was the most sensitive marker of decline of performance quality. Copyright © 2017 Elsevier Ltd. All rights reserved.

  8. Relationships between thermic effect of food, insulin resistance and autonomic nervous activity.

    Science.gov (United States)

    Watanabe, Tomonori; Nomura, Masahiro; Nakayasu, Kimiko; Kawano, Tomohito; Ito, Susumu; Nakaya, Yutaka

    2006-02-01

    The thermic effect of food (TEF) is higher in lean than in obese human subjects. Relationships between TEF and insulin resistance during meals, from the point of view of autonomic nervous activity, were evaluated. Autonomic nervous activity was evaluated in 20 young adults using the spectral analysis of heart rate variability from one hour before to two hours after a meal. Heart rate data were analyzed based on low frequency components (LF power, 0.04-0.15 Hz), high frequency components (HF power, 0.15-0.40 Hz), and LF/HF ratios. Energy expenditure and the TEF were measured 30 min after a meal. Homeostasis model of insulin resistance index (HOMA-IR) was also measured. The LF/HF ratio was significantly increased 30 min after a meal (pinsulin sensitivity induces a poor response of sympathetic nervous activity in the postprandial phase and a reduction in postprandial energy expenditure.

  9. Heterocyclic Schiff bases as non toxic antioxidants: Solvent effect, structure activity relationship and mechanism of action

    Science.gov (United States)

    Shanty, Angamaly Antony; Mohanan, Puzhavoorparambil Velayudhan

    2018-03-01

    Phenolic heterocyclic imine based Schiff bases from Thiophene-2-carboxaldehyde and Pyrrole-2-carboxaldehyde were synthesized and characterized as novel antioxidants. The solvent effects of these Schiff bases were determined and compared with standard antioxidants, BHA employing DPPH assay and ABTS assay. Fixed reaction time and Steady state measurement were used for study. IC50 and EC50 were calculated. Structure-activity relationship revealed that the electron donating group in the phenolic ring increases the activity where as the electron withdrawing moiety decreases the activity. The Schiff base derivatives showed antioxidant property by two different pathways namely SPLET and HAT mechanisms in DPPH assay. While in ABTS method, the reaction between ABTS radical and Schiff bases involves electron transfer followed by proton transfer (ET-PT) mechanism. The cytotoxicity of these compounds has been evaluated by MTT assay. The results showed that all these compounds are non toxic in nature.

  10. Antimalarial benzoheterocyclic 4-aminoquinolines: Structure-activity relationship, in vivo evaluation, mechanistic and bioactivation studies.

    Science.gov (United States)

    Ongarora, Dennis S B; Strydom, Natasha; Wicht, Kathryn; Njoroge, Mathew; Wiesner, Lubbe; Egan, Timothy J; Wittlin, Sergio; Jurva, Ulrik; Masimirembwa, Collen M; Chibale, Kelly

    2015-09-01

    A novel class of benzoheterocyclic analogues of amodiaquine designed to avoid toxic reactive metabolite formation was synthesized and evaluated for antiplasmodial activity against K1 (multidrug resistant) and NF54 (sensitive) strains of the malaria parasite Plasmodium falciparum. Structure-activity relationship studies led to the identification of highly promising analogues, the most potent of which had IC50s in the nanomolar range against both strains. The compounds further demonstrated good in vitro microsomal metabolic stability while those subjected to in vivo pharmacokinetic studies had desirable pharmacokinetic profiles. In vivo antimalarial efficacy in Plasmodium berghei infected mice was evaluated for four compounds, all of which showed good activity following oral administration. In particular, compound 19 completely cured treated mice at a low multiple dose of 4×10mg/kg. Mechanistic and bioactivation studies suggest hemozoin formation inhibition and a low likelihood of forming quinone-imine reactive metabolites, respectively. Copyright © 2015 Elsevier Ltd. All rights reserved.

  11. Applications of genetic algorithms on the structure-activity relationship analysis of some cinnamamides.

    Science.gov (United States)

    Hou, T J; Wang, J M; Liao, N; Xu, X J

    1999-01-01

    Quantitative structure-activity relationships (QSARs) for 35 cinnamamides were studied. By using a genetic algorithm (GA), a group of multiple regression models with high fitness scores was generated. From the statistical analyses of the descriptors used in the evolution procedure, the principal features affecting the anticonvulsant activity were found. The significant descriptors include the partition coefficient, the molar refraction, the Hammet sigma constant of the substituents on the benzene ring, and the formation energy of the molecules. It could be found that the steric complementarity and the hydrophobic interaction between the inhibitors and the receptor were very important to the biological activity, while the contribution of the electronic effect was not so obvious. Moreover, by construction of the spline models for these four principal descriptors, the effective range for each descriptor was identified.

  12. [Serum anticholinergic activity: relationship with clinical symptoms in Alzheimer's disease and proposal of new biological marker].

    Science.gov (United States)

    Hori, Koji; Konishi, Kimiko; Hachisu, Mitsugu

    2011-06-01

    We reviewed the importance of measuring serum anticholinergic activity (SAA) in patients with Alzheimer's disease (AD). Since Tune and Coyle reported a simple method for assessing SAA using radioreceptor-binding assay, SAA is assumed to be the cumulative activity of parent medications and their metabolites and its relationship with delirium and cognitive functions has been debated. However, we evaluated the SAA in AD patients and SAA was correlated with prescription of antipsychotic medications, cognitive dysfunctions, severity of AD and psychotic symptoms, especially, with delusion and diurnal rhythm disturbance. From these results, we should not only pay attention to avoiding the prescription of medications with anticholinergic activity but also we speculated that AA appeared endogenously in AD and accelerated AD pathology. Moreover, there might be the possibility that SAA has predictive value for assessing the progressiveness of AD and as a biological marker for AD.

  13. STRUCTURE-ACTIVITY RELATIONSHIP STUDY OF DITERPENES FOR TREATMENT OF ALZHEIMER'S DISEASE

    Directory of Open Access Journals (Sweden)

    Gabriel F. dos Santos

    Full Text Available Alzheimer's disease is an irreversible, degenerative and age-related disease which is growing more and more with the increase in life expectancy. Kaurane diterpenes are a class of natural products available in large amounts in nature and isolated from plants grown worldwide. In the present work¸ twenty-seven kaurane diterpenes of natural origin and some readily available derivatives were assayed for acetylcholinesterase inhibition and the structure-activity relationship was analyzed. The kaurenoic acid derivatives screened showed to be promising inhibitors of AChE, which could provide new leads for drugs to fight Alzheimer's disease symptoms. Among them, eleven compounds showed activities comparable or higher than the positive control galantamine. Existence of an allylic hydroxyl group showed to be an important structural feature for AChE inhibition. In addition, presence of free hydroxyl groups at C-17 and C-19, furnished a diol especially active, able to completely inhibit AChE.

  14. Relationships among nocturnal jaw muscle activities, decreased esophageal pH, and sleep positions.

    Science.gov (United States)

    Miyawaki, Shouichi; Tanimoto, Yuko; Araki, Yoshiko; Katayama, Akira; Imai, Mikako; Takano-Yamamoto, Teruko

    2004-11-01

    The purpose of this study was to examine the relationships among nocturnal jaw muscle activities, decreased esophageal pH, and sleep positions. Twelve adult volunteers, including 4 bruxism patients, participated in this study. Portable pH monitoring, electromyography of the temporal muscle, and audio-video recordings were conducted during the night in the subjects' homes. Rhythmic masticatory muscle activity (RMMA) episodes were observed most frequently, with single short-burst episodes the second most frequent. The frequencies of RMMA, single short-burst, and clenching episodes were significantly higher during decreased esophageal pH episodes than those during other times. Both the electromyography and the decreased esophageal pH episodes were most frequently observed in the supine position. These results suggest that most jaw muscle activities, ie, RMMA, single short-burst, and clenching episodes, occur in relation to gastroesophageal reflux mainly in the supine position.

  15. Physical activity, self-efficacy, and self-esteem: longitudinal relationships in older adults.

    Science.gov (United States)

    McAuley, Edward; Elavsky, Steriani; Motl, Robert W; Konopack, James F; Hu, Liang; Marquez, David X

    2005-09-01

    We examined the structure of the expanded version of the Exercise and Self-Esteem Model in a sample of older adults (N = 174; age, M = 66.7 years) across a 4-year period. A panel analysis revealed support for the indirect effects of physical activity (PA) and self-efficacy (SE) on physical self-worth and global esteem through subdomain levels of esteem. These relationships were consistent across the 4-year period. Over time, older adults reporting greater reductions in SE and PA also reported greater reductions in subdomain esteem. This is one of the first studies to examine these relationships longitudinally in the PA domain and offers further support for the hierarchical and multidimensional nature of self-esteem at the physical level. We recommend further testing of the Exercise and Self-Esteem Model, with special attention being paid to assessing multiple aspects of PA and SE.

  16. Recurrent forbush decreases and the relationship between active regions and M regions

    International Nuclear Information System (INIS)

    Shah, G.N.; Kaul, C.L.; Razdan, H.; Bemalkhedkar, M.M.

    1978-01-01

    Recurrent Forbush decreases and recurrent geomagnetic disturbances have been attributed to the solar M regions, which are sources of high-velocity solar plasma streams. A study of recurrent Forbush decreases for the period 1966--1975 has been made to examine any possible relationship of M regions with solar active regions. It is shown that at the onset of the recurrent Forbush decrease at the earth there is a high probability of encountering a class of active regions at the central meridian of the sun which give rise to flares of importance > or =2B/3N. These active regions are found to be long lasting and to have large areas as well as high Hα intensities. Other active regions, producing flares of lower importance, are distributed randomly on the sun with respect to the onset of a recurrent Forbush decrease. By using the quasi-radial hypervelocity approximation the base of the leading edge of the high-velocity stream at the onset of a recurrent Forbush decrease at the earth is traced to the solar longitude about 40 0 west of the central meridan. From these results it is deduced that M regions are located preferentially to the west of long-lasting magnetically complex active regions. Earlier studies of the identification of the M regions on the sun have been reexamined and shown to conform to this positional relationship. A possible mechanism of the development of an M region to the west of the long-lasting magnetically complex active region is also discussed

  17. Recurrent Forbush decreases and relationship between active regions and M-regions

    International Nuclear Information System (INIS)

    Shah, G.N.; Kaul, C.L.; Razdan, H.; Bemalkhedkar, M.M.

    1977-01-01

    Recurrent Forbush decreases and recurrent geomagnetic disturbances have been attributed to the solar M-regions, which are sources of high velocity solar plasma streams. A study of recurrent Forbush decreases for the period 1966-75 has been made to examine any possible relationship of M-regions with solar active regions. It is shown that at the onset of the recurrent Forbush decrease at earth, there is a high probability of encountering a class of active regions at central meridian of the sun which give rise to flares of importance >= 28/3N. These active regions are found to be long-lasting and to have large areas as well as high Hsub(α)-intensities. Other active regions, producing flares of only lower importance, are distributed randomly on the sun with respect to the onset of a recurrent Forbush decrease. Using the quasiradial hypervelocity approximation, the base of the leading edge of the high velocity stream, at the onset of a recurrent Forbush decrease at earth, is traced to the solar longitude about 40 deg West of the central meridian. From these results, it is deduced that M-regions are located preferentially to the West of long-lasting, magnetically complex active regions. Earlier studies of the identification of the M-regions on the sun have been re-examined and shown to conform to this positional relationship. A possible mechanism of the development of an M-region to the West of the long-lasting magnetically complex active region is also discussed. (author)

  18. A firm's activity in social media and its relationship with corporate reputation, firm size and firm performance

    OpenAIRE

    Mäkinen, Hanna

    2015-01-01

    The significance of social media has increased greatly in the past few years, leading companies to increase their social media activity and also increase their interest in knowing whether it is genuinely worth being active on social media, including knowing the potential advantages. This study aims to examine the relationship between social media activity and three variables: reputation, firm size and firm performance. The study analyzes the relationships between the constru...

  19. Investigation of Antileishmanial Activities of Acridines Derivatives against Promastigotes and Amastigotes Form of Parasites Using Quantitative Structure Activity Relationship Analysis

    Directory of Open Access Journals (Sweden)

    Samir Chtita

    2016-01-01

    Full Text Available In a search of newer and potent antileishmanial (against promastigotes and amastigotes form of parasites drug, a series of 60 variously substituted acridines derivatives were subjected to a quantitative structure activity relationship (QSAR analysis for studying, interpreting, and predicting activities and designing new compounds by using multiple linear regression and artificial neural network (ANN methods. The used descriptors were computed with Gaussian 03, ACD/ChemSketch, Marvin Sketch, and ChemOffice programs. The QSAR models developed were validated according to the principles set up by the Organisation for Economic Co-operation and Development (OECD. The principal component analysis (PCA has been used to select descriptors that show a high correlation with activities. The univariate partitioning (UP method was used to divide the dataset into training and test sets. The multiple linear regression (MLR method showed a correlation coefficient of 0.850 and 0.814 for antileishmanial activities against promastigotes and amastigotes forms of parasites, respectively. Internal and external validations were used to determine the statistical quality of QSAR of the two MLR models. The artificial neural network (ANN method, considering the relevant descriptors obtained from the MLR, showed a correlation coefficient of 0.933 and 0.918 with 7-3-1 and 6-3-1 ANN models architecture for antileishmanial activities against promastigotes and amastigotes forms of parasites, respectively. The applicability domain of MLR models was investigated using simple and leverage approaches to detect outliers and outsides compounds. The effects of different descriptors in the activities were described and used to study and design new compounds with higher activities compared to the existing ones.

  20. The Relationship between Outdoor Activity and Health in Older Adults Using GPS

    Directory of Open Access Journals (Sweden)

    David Buchner

    2012-12-01

    Full Text Available Physical activity (PA provides health benefits in older adults. Research suggests that exposure to nature and time spent outdoors may also have effects on health. Older adults are the least active segment of our population, and are likely to spend less time outdoors than other age groups. The relationship between time spent in PA, outdoor time, and various health outcomes was assessed for 117 older adults living in retirement communities. Participants wore an accelerometer and GPS device for 7 days. They also completed assessments of physical, cognitive, and emotional functioning. Analyses of variance were employed with a main and interaction effect tested for ±30 min PA and outdoor time. Significant differences were found for those who spent >30 min in PA or outdoors for depressive symptoms, fear of falling, and self-reported functioning. Time to complete a 400 m walk was significantly different by PA time only. QoL and cognitive functioning scores were not significantly different. The interactions were also not significant. This study is one of the first to demonstrate the feasibility of using accelerometer and GPS data concurrently to assess PA location in older adults. Future analyses will shed light on potential causal relationships and could inform guidelines for outdoor activity.

  1. The relationship between outdoor activity and health in older adults using GPS.

    Science.gov (United States)

    Kerr, Jacqueline; Marshall, Simon; Godbole, Suneeta; Neukam, Suvi; Crist, Katie; Wasilenko, Kari; Golshan, Shahrokh; Buchner, David

    2012-12-01

    Physical activity (PA) provides health benefits in older adults. Research suggests that exposure to nature and time spent outdoors may also have effects on health. Older adults are the least active segment of our population, and are likely to spend less time outdoors than other age groups. The relationship between time spent in PA, outdoor time, and various health outcomes was assessed for 117 older adults living in retirement communities. Participants wore an accelerometer and GPS device for 7 days. They also completed assessments of physical, cognitive, and emotional functioning. Analyses of variance were employed with a main and interaction effect tested for ±30 min PA and outdoor time. Significant differences were found for those who spent >30 min in PA or outdoors for depressive symptoms, fear of falling, and self-reported functioning. Time to complete a 400 m walk was significantly different by PA time only. QoL and cognitive functioning scores were not significantly different. The interactions were also not significant. This study is one of the first to demonstrate the feasibility of using accelerometer and GPS data concurrently to assess PA location in older adults. Future analyses will shed light on potential causal relationships and could inform guidelines for outdoor activity.

  2. Relationship between volume of the seminal vesicles and sexual activity in middle-aged men.

    Science.gov (United States)

    Taniguchi, H; Kawa, G; Yoshida, K; Takayasu, K; Kinoshita, H; Matsuda, T

    2017-04-01

    The relationship between volume of the seminal vesicles and the frequency of sex and sexual function in middle-aged men is not clear. This study included 81 patients who were diagnosed with localized prostate cancer. Volume of the seminal vesicles was examined using a volume analyser from computed tomography. Sexual function was subjectively evaluated using the Expanded Prostate Cancer Index Composite and Erection Hardness Score. The frequency of sex was surveyed using our original questionnaire. The mean ± SD age of the patients was 67.7 ± 5.3 years. There was no relationship between the volume of seminal vesicles and age of the patients. Volume of the seminal vesicles in patients who answered that they had sexual activity at least once a year was significantly larger than in those who answered no sexual activity for several years (P middle-aged men, volume of the seminal vesicles was significantly larger in those who had a sexual frequency once every 3 months than in those who had a sexual frequency once every 6 months or once a year (P middle-aged men is correlated with sexual activity. © 2016 Blackwell Verlag GmbH.

  3. The Relationships Between Positive-Negative Affectivity and Individual-Organizational Level Aggressiveness: The Role of Physical Activity

    Directory of Open Access Journals (Sweden)

    Mahmut ÖZDEVECİOĞLU

    2013-06-01

    Full Text Available The main aim of the present study is to find out the relationships between, positive and negative affectivity, physical activity, personal level aggressiveness - organization level aggressiveness and mediation effect of physical activity. The universe of the research is employees of Kayseri Organized Industrial Zone businesses in which physical activity is done. The size of the research is 273. According to the results, there is a significant and negative oriented relationship between positive affectivity and individual level aggressiveness. There is a significant and positive oriented relationship between negative affectivity and individual level aggressiveness. There is a significant and positive oriented relationship between positive affectivity and physical activity. There is a significant and negative oriented relationship between negative affectivity and physical activity. There is a significant and negative oriented relationship between physical activity and individual level aggressiveness. There is a significant and positive oriented relationship between individual level aggressiveness and organization level aggressiveness. Separately physical activity has a significant mediation role between positive-negative affectivity and individual level aggressiveness.

  4. Effects of nitrogen enrichment on phosphatase activity and nitrogen : phosphorus relationships in Cladonia portentosa.

    Science.gov (United States)

    Hogan, E J; Minnullina, G; Smith, R I; Crittenden, P D

    2010-06-01

    *Relationships between nitrogen deposition in the UK and phosphomonoesterase (PME) activity and nitrogen (N) and phosphorus (P) concentrations in Cladonia portentosa were quantified to understand factors limiting lichen growth and to further develop biomarkers for N pollution. *Lichen was collected from sites differing either in rates of wet N (NH(4)(+) + NO(3)(-)) deposition or in annual mean N concentration in rainfall based on both measured and modelled data sets. The PME activity, and total N and P concentrations were measured in specific horizontal strata in lichen mats and PME activity in the thallus was located using an enzyme-labelled fluorescent phosphatase substrate. *With an increase in modelled N deposition from 4.1 to 32.8 kg N ha(-1) yr(-1), PME activity, thallus N and N : P ratio increased by factors of 2.3, 1.4 and 1.8, respectively. Correlations with modelled data were generally stronger than with measured data and those with N deposition were stronger than those with N concentration in rainfall. The PME activity was located solely in the lichen fungus in outer regions of the thallus. *Nitrogen enrichment changes lichen N : P ratios from values typical of N limitation (for example, 10) to those indicative of P limitation (for example, 26) driving upregulation of PME activity.

  5. Red Wine Tannin Structure-Activity Relationships during Fermentation and Maceration.

    Science.gov (United States)

    Yacco, Ralph S; Watrelot, Aude A; Kennedy, James A

    2016-02-03

    The correlation between tannin structure and corresponding activity was investigated by measuring the thermodynamics of interaction between tannins isolated from commercial red wine fermentations and a polystyrene divinylbenzene HPLC column. Must and/or wine samples were collected throughout fermentation/maceration from five Napa Valley wineries. By varying winery, fruit source, maceration time, and cap management practice, it was considered that a reasonably large variation in commercially relevant tannin structure would result. Tannins were isolated from samples collected using low pressure chromatography and were then characterized by gel permeation chromatography and acid-catalyzed cleavage in the presence of excess phloroglucinol (phloroglucinolysis). Corresponding tannin activity was determined using HPLC by measuring the thermodynamics of interaction between isolated tannin and a polystyrene divinylbenzene HPLC column. This measurement approach was designed to determine the ability of tannins to hydrophobically interact with a hydrophobic surface. The results of this study indicate that tannin activity is primarily driven by molecular size. Compositionally, tannin activity was positively associated with seed tannins and negatively associated with skin and pigmented tannins. Although measured indirectly, the extent of tannin oxidation as determined by phloroglucinolysis conversion yield suggests that tannin oxidation at this stage of production reduces tannin activity. Based upon maceration time, this study indicates that observed increases in perceived astringency quality, if related to tannin chemistry, are driven by tannin molecular mass as opposed to pigmented tannin formation or oxidation. Overall, the results of this study give new insight into tannin structure-activity relationships which dominate during extraction.

  6. Nitrate reductase activity and its relationship with applied nitrogen in soybean

    International Nuclear Information System (INIS)

    Ge Wenting; Jin Xijun; Ma Chunmei; Dong Shoukun; Gong Zhenping; Zhang Lei

    2011-01-01

    Field experiments were conducted to study the nitrate reductase activity and its relationship to nitrogen by using frame tests (pot without bottom), sand culture and 15 N-urea at transplanting in soybean variety Suinong 14. Results showed that the activity of nitrate reductase in leaf changed as a signal peak curve with the soybean growth, lower in vegetative growth phase, higher in reproductive growth period and reached the peak in blooming period, then decreased gradually. Nitrogen application showed obvious effect on the nitrate reductase activity. The activities of nitrate reductase in leaves followed the order of N 135 > N 90 > N 45 > N 0 in vegetative growth stage, no clear regularity was found during the whole reproductive growth period. The activities of nitrate reductase in leaves were accorded with the order of upper leaves > mid leaves > lower leaves, and it was very significant differences (P 15 N labeling method during beginning seed stage and full seed stage shown that 15 N abundance in various organs at different node position also followed the same order, suggesting that high level of nitrate reductase activity at upper leaves of soybean promoted the assimilation of NO 3 - . (authors)

  7. Relationships between Microbial Activities and Subduction-related Outgassing and Volatile Flux at Aleutian Arc Volcanoes

    Science.gov (United States)

    Miller, H.; Lopez, T. M.; Fischer, T. P.; Schrenk, M. O.

    2016-12-01

    Subduction-related processes, including the movement and alteration of carbon compounds, are an important component of global geochemical cycles. Actively degassing volcanoes of the Aleutian Island arc offer interesting opportunities to not only characterize the composition and abundance of volatiles, but also to identify the origin of the discharging gases (e.g. mantle, organic matter, or carbonates). Taking this approach a step further, microbial activities in and around volcanic fumarole areas may impact the composition and flux of reduced volcanic gases, either through their modification or their assimilation into fixed biomass. Microbiological studies of these systems can be used to develop predictive models to complement those based upon geochemical data while providing greater understanding of the causal relationships between microbial populations and their environment, and ultimately refine estimates of volcanic outgassing. Coupled fumarole soil and gas samples were collected from several Aleutian Island volcanoes in 2015 (Gareloi, Kanaga, Kiska, Little Sitkin) and 2016 (Okmok, Resheschnoi). DNA was extracted from the soil and used to describe microbial community composition, while gas samples were analyzed through chromatography and mass spectrometry. Preliminary data suggests a relationship between the abundance of specific groups of prokaryotes known to metabolize reduced gases, such as sulfur-oxidizers and methanotrophs, and the abundances of the degassing volatiles, including sulfur dioxide and methane. Ongoing studies aimed at investigating the relationship between the genomic composition of the fumarolic microbial community and the physical and chemical properties of the soil (i.e. mineralogy, bulk geochemistry, nutrient concentration, gas flux, and environmental measurements) are underway. These data will be used to evaluate the potential for microbial communities to remove volcanic carbon and store it as biomass, or to modify the volatile carbon

  8. Investigation of relationship marketing in the franchising activity of trade companies

    OpenAIRE

    Lisun, Yanina

    2017-01-01

    The article reveals the essence and constituents of the concepts of «relationship», «interaction», «marketing relations», «marketing partnership», «partnership» of the trade business. The essence of the terms «distribution» and «franchising» is investigated and the place of franchising in the structure of organizational and legal forms of distribution systems is determined.It analyses the activity of trading companies and the franchising market of Ukraine is conducted. The article analyses ma...

  9. Quantitative Structure activity relationship and risk analysis of some pesticides in the cattle milk

    OpenAIRE

    Faqir Muhammad*, Ijaz Javed, Masood Akhtar1, Zia-ur-Rahman, Mian Muhammad Awais1, Muhammad Kashif Saleemi2 and Muhammad Irfan Anwar3

    2012-01-01

    Milk of cattle was collected from various localities of Faisalabad, Pakistan. Pesticides concentration was determined by HPLC using solid phase microextraction. The residue analysis revealed that about 40% milk samples were contaminated with pesticides. The mean±SE levels (ppm) of cyhalothrin, endosulfan, chlorpyrifos and cypermethrin were 0.38±0.02, 0.26±0.02, 0.072±0.01 and 0.085±0.02, respectively. Quantitative structure activity relationship (QSAR) models were used to predict the residues...

  10. Molecular vibration-activity relationship in the agonism of adenosine receptors.

    Science.gov (United States)

    Chee, Hyun Keun; Oh, S June

    2013-12-01

    The molecular vibration-activity relationship in the receptor-ligand interaction of adenosine receptors was investigated by structure similarity, molecular vibration, and hierarchical clustering in a dataset of 46 ligands of adenosine receptors. The resulting dendrogram was compared with those of another kind of fingerprint or descriptor. The dendrogram result produced by corralled intensity of molecular vibrational frequency outperformed four other analyses in the current study of adenosine receptor agonism and antagonism. The tree that was produced by clustering analysis of molecular vibration patterns showed its potential for the functional classification of adenosine receptor ligands.

  11. Physical activity and motor competence present a positive reciprocal longitudinal relationship across childhood and early adolescence

    OpenAIRE

    Lima, Rodrigo Antunes; Pfeiffer, Karin Allor; Larsen, Lisbeth Runge; Bugge, Anna; Møller, Niels Christian; Andersen, Lars Bo; Stodden, David F.

    2017-01-01

    Background: The current study evaluated the reciprocal longitudinal relationship between physical activity (PA) and motor competence (MC) and the potential mediation of cardiorespiratory endurance across 7 years. Methods: This was a 7-year longitudinal study, the Copenhagen School Child Intervention Study (CoSCIS), with 3 measuring points [mean ages (in years) and respective sample size: 6.75 ± 0.37, n = 696; 9.59 ± 1.07, n = 617; 13.35 ± 0.34, n = 513]. PA was assessed using accelerometers. ...

  12. Relationships between sea-bed radionuclide activities and some sedimentological variables

    International Nuclear Information System (INIS)

    Ligero, R.A.; Ramos-Lerate, I.; Barrera, M.; Casas-Ruiz, M.

    2001-01-01

    Natural radionuclides ( 232 Th, 226 Ra, 40 K) and 137 Cs, coming from atmospheric radioactive fallout, have been measured in sea-bed sediments of the Bay of Cadiz (South Western Spain). In this report, multivariate analysis methods have been employed to study the relationships between the activities of the radionuclides and some sedimentological variables like granulometric facies, organic content and apparent density. The correlation functions found show that it is possible to determine, with a satisfactory degree of approximation, the granulometric facies of the sediments using only radiometric information

  13. Molecular Vibration-Activity Relationship in the Agonism of Adenosine Receptors

    Directory of Open Access Journals (Sweden)

    Hyun Keun Chee

    2013-12-01

    Full Text Available The molecular vibration-activity relationship in the receptor-ligand interaction of adenosine receptors was investigated by structure similarity, molecular vibration, and hierarchical clustering in a dataset of 46 ligands of adenosine receptors. The resulting dendrogram was compared with those of another kind of fingerprint or descriptor. The dendrogram result produced by corralled intensity of molecular vibrational frequency outperformed four other analyses in the current study of adenosine receptor agonism and antagonism. The tree that was produced by clustering analysis of molecular vibration patterns showed its potential for the functional classification of adenosine receptor ligands.

  14. American time use survey: sleep time and its relationship to waking activities.

    Science.gov (United States)

    Basner, Mathias; Fomberstein, Kenneth M; Razavi, Farid M; Banks, Siobhan; William, Jeffrey H; Rosa, Roger R; Dinges, David F

    2007-09-01

    To gain some insight into how various behavioral (lifestyle) factors influence sleep duration, by investigation of the relationship of sleep time to waking activities using the American Time Use Survey (ATUS). Cross-sectional data from ATUS, an annual telephone survey of a population sample of US citizens who are interviewed regarding how they spent their time during a 24-hour period between 04:00 on the previous day and 04:00 on the interview day. Data were pooled from the 2003, 2004, and 2005 ATUS databases involving N=47,731 respondents older than 14 years of age. N/A. Adjusted multiple linear regression models showed that the largest reciprocal relationship to sleep was found for work time, followed by travel time, which included commute time. Only shorter than average sleepers (socializing, relaxing, and engaging in leisure activities, while both short ( or =8.5 h) watched more TV than the average sleeper. The extent to which sleep time was exchanged for waking activities was also shown to depend on age and gender. Sleep time was minimal while work time was maximal in the age group 45-54 yr, and sleep time increased both with lower and higher age. Work time, travel time, and time for socializing, relaxing, and leisure are the primary activities reciprocally related to sleep time among Americans. These activities may be confounding the frequently observed association between short and long sleep on one hand and morbidity and mortality on the other hand and should be controlled for in future studies.

  15. The Relationship between Urbanization, the Built Environment, and Physical Activity among Older Adults in Taiwan

    Directory of Open Access Journals (Sweden)

    Nuan-Ching Huang

    2018-04-01

    Full Text Available Urbanization and ageing are global phenomena and offer unique challenges in different countries. A supportive environment plays a critical role in addressing the issue of behavioral change and health promotion among older adults. Many studies in the U.S., EU, and Australia have considered promoting physical activity in the community based on ecological models, whereas very few Asian studies have examined the relationships among urbanization, the built environment and physical activity in elderly at the ecological level, especially from a multi-level perspective. Due to the prevalence of post-war baby boomers and a very low birth-rate, the older population (aged 65 years old and older in Taiwan has increased rapidly since 2011 and has exceeded the younger generation (0–14 years old in 2017. Hence, the purpose of this study was first to examine the degree of urbanization in townships and the status of related built environments in Taiwan and then to investigate whether the built environment is associated with recommended amounts of physical activity among older adults. Three national datasets and a multi-level design were used in this research. Data at the individual level was obtained from the 2009 National Health Interview Survey (NHIS which was taken from June 2009 to February 2010. Ecological data was obtained from the 2006 National Land Use Investigation of the National Geographic Information System and the 2010 Population and Housing Census. The analyses included a descriptive analysis, a bivariate analysis, a multiple logistic regression, and a multi-level analysis, utilizing a mostly hierarchical linear model (HLM. The results showed a significant relationship between factors at the environmental levels and physical activity in older adults. Urbanization, the built environment, and the median income of townships were positively correlated to the physical activity of the older adults. After controlling for individual-level factors

  16. Structure-Activity Relationships of the Human Immunodeficiency Virus Type 1 Maturation Inhibitor PF-46396.

    Science.gov (United States)

    Murgatroyd, Christopher; Pirrie, Lisa; Tran, Fanny; Smith, Terry K; Westwood, Nicholas J; Adamson, Catherine S

    2016-09-15

    HIV-1 maturation inhibitors are a novel class of antiretroviral compounds that consist of two structurally distinct chemical classes: betulinic acid derivatives and the pyridone-based compound PF-46396. It is currently believed that both classes act by similar modes of action to generate aberrant noninfectious particles via inhibition of CA-SP1 cleavage during Gag proteolytic processing. In this study, we utilized a series of novel analogues with decreasing similarity to PF-46396 to determine the chemical groups within PF-46396 that contribute to antiviral activity, Gag binding, and the relationship between these essential properties. A spectrum of antiviral activity (active, intermediate, and inactive) was observed across the analogue series with respect to CA-SP1 cleavage and HIV-1 (NL4-3) replication kinetics in Jurkat T cells. We demonstrate that selected inactive analogues are incorporated into wild-type (WT) immature particles and that one inactive analogue is capable of interfering with PF-46396 inhibition of CA-SP1 cleavage. Mutations that confer PF-46396 resistance can impose a defective phenotype on HIV-1 that can be rescued in a compound-dependent manner. Some inactive analogues retained the capacity to rescue PF-46396-dependent mutants (SP1-A3V, SP1-A3T, and CA-P157S), implying that they can also interact with mutant Gag. The structure-activity relationships observed in this study demonstrate that (i) the tert-butyl group is essential for antiviral activity but is not an absolute requirement for Gag binding, (ii) the trifluoromethyl group is optimal but not essential for antiviral activity, and (iii) the 2-aminoindan group is important for antiviral activity and Gag binding but is not essential, as its replacement is tolerated. Combinations of antiretroviral drugs successfully treat HIV/AIDS patients; however, drug resistance problems make the development of new mechanistic drug classes an ongoing priority. HIV-1 maturation inhibitors are novel as they

  17. Facebook activity of residents and fellows and its impact on the doctor-patient relationship.

    Science.gov (United States)

    Moubarak, Ghassan; Guiot, Aurélie; Benhamou, Ygal; Benhamou, Alexandra; Hariri, Sarah

    2011-02-01

    Facebook is an increasingly popular online social networking site. The purpose of this study was to describe the Facebook activity of residents and fellows and their opinions regarding the impact of Facebook on the doctor-patient relationship. An anonymous questionnaire was emailed to 405 residents and fellows at the Rouen University Hospital, France, in October 2009. Of the 202 participants who returned the questionnaire (50%), 147 (73%) had a Facebook profile. Among responders, 138 (99%) displayed their real name on their profile, 136 (97%) their birthdates, 128 (91%) a personal photograph, 83 (59%) their current university and 76 (55%) their current position. Default privacy settings were changed by 61% of users, more frequently if they were registered for >1 year (p=0.02). If a patient requested them as a 'friend', 152 (85%) participants would automatically decline the request, 26 (15%) would decide on an individual basis and none would automatically accept the request. Eighty-eight participants (48%) believed that the doctor-patient relationship would be altered if patients discovered that their doctor had a Facebook account, but 139 (76%) considered that it would change only if the patient had open access to their doctor's profile, independent of its content. Residents and fellows frequently use Facebook and display personal information on their profiles. Insufficient privacy protection might have an impact the doctor-patient relationship.

  18. The relationship between a short measure of health status and physical activity in a workplace population.

    Science.gov (United States)

    Bize, Raphaël; Plotnikoff, Ronald C

    2009-01-01

    Many interventions promoting physical activity (PA) are effective in preventing disease onset, and although studies have found a positive relationship between health-related quality of life (HRQL) and PA, most of these studies have focused on older adults and those with chronic conditions. Less is known regarding the association between PA level and HRQL among healthy adults. Our objective was to analyse the relationship between PA level and HRQL among a sample of 573 employees aged 20-68 taking part in a workplace intervention to promote PA. Measures included HRQL (using a single item) and PA (i.e. Godin Leisure-Time Questionnaire). The Modified Canadian Aerobic Fitness Test (MCAFT) was also completed by 10% of the employees. MET-minute scores (assessing energy expenditure over one week) were compared across HRQL categories using ANOVA. A multiple linear regression analysis was conducted to further examine the relationship between HRQL and PA, controlling for potential covariates. Participants in the higher health status categories were found to report higher levels of energy expenditure (one-way ANOVA, p workplace population is positively associated with increased health status, and it also suggests that a single-item HRQL measure is suitable for community- and population-based studies, reducing response burden and research costs.

  19. The near-infrared radius-luminosity relationship for active galactic nuclei

    Science.gov (United States)

    Landt, Hermine; Bentz, Misty C.; Peterson, Bradley M.; Elvis, Martin; Ward, Martin J.; Korista, Kirk T.; Karovska, Margarita

    2011-05-01

    Black hole masses for samples of active galactic nuclei (AGNs) are currently estimated from single-epoch optical spectra. In particular, the size of the broad-line emitting region needed to compute the black hole mass is derived from the optical or ultraviolet continuum luminosity. Here we consider the relationship between the broad-line region size, R, and the near-infrared (near-IR) AGN continuum luminosity, L, as the near-IR continuum suffers less dust extinction than at shorter wavelengths and the prospects for separating the AGN continuum from host-galaxy starlight are better in the near-IR than in the optical. For a relationship of the form R∝Lα, we obtain for a sample of 14 reverberation-mapped AGN a best-fitting slope of α= 0.5 ± 0.1, which is consistent with the slope of the relationship in the optical band and with the value of 0.5 naïvely expected from photoionization theory. Black hole masses can then be estimated from the near-IR virial product, which is calculated using the strong and unblended Paschen broad emission lines (Paα or Paβ).

  20. Relationship of weight status, physical activity and screen time with academic achievement in adolescents.

    Science.gov (United States)

    García-Hermoso, Antonio; Marina, Raquel

    The aim of this study was to examine the relationship of weight status, physical activity and screen time with academic achievement in Chilean adolescents. The present cross-sectional study included 395 adolescents. The International Obesity Task Force cut-off points were used to define the weight status. Physical activity was assessed using the Physical Activity Questionnaire for Adolescents and screen time was assessed using several questions about television, videogame and computer use. Academic achievement was measured using the mean of the grades obtained in mathematics and language subjects. In both genders, adolescents with obesity and excessive screen time earned worse grades compared to their non-obese peers and their peers that complied with screen time recommendations. The logistic regression analysis showed that adolescents with obesity, classified with medium-low physical activity and excessive screen time recommendations (excess ≥2h/day) are less likely to obtain high academic achievement (boys: OR=0.26; girls: OR=0.23) compared to their non-obese peers, high levels of physical activity and those who comply with the current screen time recommendations. Similar results were observed in adolescents with obesity and classified with medium-low physical activity (boys: OR=0.46; girls: OR=0.33) or excessive screen time (boys: OR=0.35; girls: OR=0.36) compared to adolescents with high levels of physical activity and those who complied with the screen time recommendations, respectively. This study shows that when combined, obesity, low-medium levels of physical activity and excessive screen time might be related to poor academic achievement. Copyright © 2015 Asia Oceania Association for the Study of Obesity. Published by Elsevier Ltd. All rights reserved.

  1. The relationship between the physical activity of students from Lublin’s universities, and video games

    Directory of Open Access Journals (Sweden)

    Polski Andrzej

    2016-04-01

    Full Text Available With the rapid development of computer technology, gaming has become more popular, and young people spend more and more time playing such games. It is thought that this a major factor responsible for the lowered physical activity of today's society. For a better understanding of the issue, we assessed how many students spend their free time playing video games, and how this form of recreation affects their levels of physical activity. The investigation of the relationship between physical activity and playing computer games was undertaken via a questionnaire containing 16 questions, and this was applied to a representative sample of 138 students drawn from Lublin’s universities. The results of this show that males are more physically active (85% compared to 75% women. However, only 9% men and 13% women train every day. To keep the body in shape, the most common activity for the respondents is aerobics training (approx. 30%, walking and cycling. Such exercise is performed to improve or keep in shape, and as a form of relaxation. However, one third of all respondents play video games, 70% of these are males and only 16% are females. What is more, our results show that there was no correlation between level of physical activity and gaming. In both groups, about 80% of all respondents are physically active. Yet, among the players, there are more overweight people (28%, as compared to 10% in the non-player group. Still, players, in contrast to popular opinion, are more active than non-playing people. No association was found between playing computer games and health problems.

  2. Leisure Activity Engagement and Positive Affect Partially Mediate the Relationship Between Positive Views on Aging and Physical Health.

    Science.gov (United States)

    Hicks, Stephanie A; Siedlecki, Karen L

    2017-03-01

    To examine leisure activity engagement and positive affect as potential mediators for the relationships between positive views on aging (PVA) and two health outcomes: subjective health and physical limitations. Data from 5,194 participants from the German Ageing Survey (aged 40-91 years) were used to examine relationships between PVA to subjective health (assessed by self-rated health and perceived health change from past) and physical limitations (assessed via self-reported limitations on 10 activities). Leisure activity engagement and positive affect were examined as potential mediators in latent variable path analyses. Age moderation among these relationships was also examined. Leisure activity engagement and positive affect separately and jointly served to partially mediate the relationships between PVA and the health outcomes. When entered as joint mediators, positive affect no longer significantly predicted physical limitations, indicating a shared variance with leisure activity engagement. Age moderated the relationship between PVA and physical limitations; the relationship was stronger among older adults than among middle-aged adults. Leisure activity engagement and positive affect were shown to help explain the relationship between PVA and health, but differently for different health constructs and also among middle-aged and older adults. Findings provide further insight into ways in which PVA influence health. © The Author 2016. Published by Oxford University Press on behalf of The Gerontological Society of America. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com.

  3. Quorum Sensing Inhibition and Structure–Activity Relationships of β-Keto Esters

    Directory of Open Access Journals (Sweden)

    Stephanie Forschner-Dancause

    2016-07-01

    Full Text Available Traditional therapeutics to treat bacterial infections have given rise to multi-drug resistant pathogens, which pose a major threat to human and animal health. In several pathogens, quorum sensing (QS—a cell-cell communication system in bacteria—controls the expression of genes responsible for pathogenesis, thus representing a novel target in the fight against bacterial infections. Based on the structure of the autoinducers responsible for QS activity and other QS inhibitors, we hypothesize that β-keto esters with aryl functionality could possess anti-QS activity. A panel of nineteen β-keto ester analogs was tested for the inhibition of bioluminescence (a QS-controlled phenotype in the marine pathogen Vibrio harveyi. Initial screening demonstrated the need of a phenyl ring at the C-3 position for antagonistic activity. Further additions to the phenyl ring with 4-substituted halo groups or a 3- or 4-substituted methoxy group resulted in the most active compounds with IC50 values ranging from 23 µM to 53 µM. The compounds additionally inhibit green fluorescent protein production by E. coli JB525. Evidence is presented that aryl β-keto esters may act as antagonists of bacterial quorum sensing by competing with N-acyl homoserine lactones for receptor binding. Expansion of the β-keto ester panel will enable us to obtain more insight into the structure–activity relationships needed to allow for the development of novel anti-virulence agents.

  4. Synthesis and anticancer structure activity relationship investigation of cationic anthraquinone analogs.

    Science.gov (United States)

    Shrestha, Jaya P; Fosso, Marina Y; Bearss, Jeremiah; Chang, Cheng-Wei Tom

    2014-04-22

    We have synthesized a series of novel 4,9-dioxo-4,9-dihydro-1H-naphtho[2,3-d][1,2,3]triazol-3-ium salts, which can be viewed as analogs of cationic anthraquinones. Unlike the similar analogs that we have reported previously, these compounds show relatively weak antibacterial activities but exert strong anticancer activities (low μM to nM GI50), in particular, against melanoma, colon cancer, non-small cell lung cancer and central nervous system (CNS) cancer. These compounds are structurally different from their predecessors by having the aromatic group, instead of alkyl chains, directly attached to the cationic anthraquinone scaffold. Further investigation in the structure-activity relationship (SAR) reveals the significant role of electron donating substituents on the aromatic ring in enhancing the anticancer activities via resonance effect. Steric hindrance of these groups is disadvantageous but is less influential than the resonance effect. The difference in the attached groups at N-1 position of the cationic anthraquinone analog is the main structural factor for the switching of biological activity from antibacterial to anticancer. The discovery of these compounds may lead to the development of novel cancer chemotherapeutics. Copyright © 2014 Elsevier Masson SAS. All rights reserved.

  5. Peroxidase activity in Raphanus sativus and its relationship with soil heavy metals

    International Nuclear Information System (INIS)

    Alipour, H.; Zare Myvan, H.; Sharifi, M.

    2009-01-01

    Today heavy metals are important environmental pollutants which generated from human activities and are one of the most important environmental stresses that cause molecular damages to plants through reactive oxygen species formation such as H2O2. Heavy metals are absorbed and accumulated by plants thus are absorbed by human bodies through the food chain. Raphanus sativus is a herbaceous plant within the Brassicaceae family that has different varieties and is used as a food plant in different parts of Iran. Peroxidase is one of the most important enzyme in oxidoreductase super family that can metabolize H2O2. In this research we studied some growth parameters, peroxidase activity and their relationships with heavy metal content and other soil factors in three different populations of radish collected from Sari, Semnan and south of Tehran. After harvesting the plants shoots and roots Peroxidase activity was assayed spectrophotometrically at 470 nm. Our results showed total heavy metal content of shomal 3 station soil and radish plants was higher than other stations, so plants collected from this station had lowest root and shoot lengths, fresh weights, dry weights, protein content and leaf collrophyll content. The peroxidase activity in both leaves and roots of these plants was higher than plants of other stations Therefore our results showed that with increasing heavy metal concentrations in soils peroxidase activity increased.

  6. [Study on relationship between outdoor activities and self-reported myopia among middle school students].

    Science.gov (United States)

    Zhai, L L; Wu, X Y; Xu, S J; Wan, Y H; Zhang, S C; Xu, L; Liu, W; Ma, S S; Zhang, H; Tao, F B

    2017-09-06

    Objective: To examine the relationship between the prevalence of self-reported myopia and outdoor activities among middle school students and to explore the influence factors of the self-reported myopia. Methods: A total of 12 979 participants were recruited from junior and senior middle school students in in Shenzhen, Nanchang, Zhengzhou and Shenyang by random cluster sampling method between December 2015 and March 2016. All participants completed an anonymous questionnaire to collect the information of demographic characteristics, self-reported myopia, outdoor activities, etc. 12 603 out of 12 979 copies of questionnaire were valid. The prevalence of self-reported myopia was compared among middle school students with different characteristics. Logistic regression models were used to analyze the relationship between myopia and outdoor activities. Results: The prevalence of self-reported myopia among middle school students was 69.6% (8 766/12 603); which was separately 52.1% (1 216/2 335) in seventh grader, 61.6% (1 459/2 369) in eighth grader, 69.0%(1 470/2 129) in ninth grader, 80.0% (1 812/2 265) in freshmen, 79.4% (1 622/2 042) in sophomore, and 81.1%(1 187/1 463) in junior. The prevalence of self-reported myopia showed an increasing trend with the increase of grade (χ(2)=639.67, Pmiddle school students ( OR= 1.58, 95 %CI: 1.36-1.82). The risk of self-reported myopia were significantly decreased by always physical exercise and recreational activities after school among middle school students: the ORs were separately 0.67 (95 %CI: 0.57-0.78) for physical exercise and 0.77 (95 %CI: 0.64-0.92) for recreational activities. After stratified analysis by the parents' myopia status, in non-myopic parents group, exercise and recreational activities after school among middle school students decreased the risk of myopia: the ORs were separately 0.68 (95 %CI: 0.55-0.82) for physical exercise and 0.76 (95 %CI: 0.61-0.95) for recreational activities; in either myopic parent

  7. Quantitative Structure Activity Relationship of Cinnamaldehyde Compounds against Wood-Decaying Fungi

    Directory of Open Access Journals (Sweden)

    Dongmei Yang

    2016-11-01

    Full Text Available Cinnamaldehyde, of the genius Cinnamomum, is a major constituent of the bark of the cinnamon tree and possesses broad-spectrum antimicrobial activity. In this study, we used best multiple linear regression (BMLR to develop quantitative structure activity relationship (QSAR models for cinnamaldehyde derivatives against wood-decaying fungi Trametes versicolor and Gloeophyllun trabeum. Based on the two optimal QSAR models, we then designed and synthesized two novel cinnamaldehyde compounds. The QSAR models exhibited good correlation coefficients: R2Tv = 0.910 for Trametes versicolor and R2Gt = 0.926 for Gloeophyllun trabeum. Small errors between the experimental and calculated values of two designed compounds indicated that these two QSAR models have strong predictability and stability.

  8. Relationship between soil cellulolytic activity and suppression of seedling blight of barley in arable soils

    DEFF Research Database (Denmark)

    Rasmussen, Peter Have; Knudsen, I.; Elmholt, S.

    2002-01-01

    the Hanes-Wolf transformation of the Michaelis-Menten equation. Soil samples from 6 to 13 cm depth were collected in the early spring as undisturbed blocks from 10 arable soils with different physico-chemical properties and cultivation history. Significant correlations were found between soil suppresiveness......The objective was to investigate the relationship between soil suppression of seedling blight of barley caused by Fusarium culmorum (W.G. Smith) Sacc. and the soil cellulolytic activity of beta-glucosidase, cellobiohydrolase and endocellulase. Disease suppression was investigated in bioassays...... with test soils mixed with sand, and barley seeds inoculated with F. culmorum. After 19 days, disease severity was evaluated on the barley seedlings. Soil cellulolytic activities were measured using 4-methylumbelliferyl-labelled fluorogenic substrates, and were expressed as V-max values obtained by using...

  9. Structure-activity relationships of heterogeneous catalysts from time-resolved X-ray absorption spectroscopy

    International Nuclear Information System (INIS)

    Ressler, T.; Jentoft, R.E.; Wienold, J.; Girgsdies, F.; Neisius, T.; Timpe, O.

    2003-01-01

    Knowing the composition and the evolution of the bulk structure of a heterogeneous catalyst under working conditions (in situ) is a pre-requisite for understanding structure-activity relationships. X-ray absorption spectroscopy can be employed to study a catalytically active material in situ. In addition to steady-state investigations, the technique permits experiments with a time-resolution in the sub-second range to elucidate the solid-state kinetics of the reactions involved. Combined with mass spectrometry, the evolution of the short-range order structure of a heterogeneous catalyst, the average valence of the constituent metals, and the phase composition can be obtained. Here we present results obtained from time-resolved studies on the reduction of MoO 3 in propene and in propene and oxygen

  10. Synthesis, quantitative structure-property relationship study of novel fluorescence active 2-pyrazolines and application

    Science.gov (United States)

    Girgis, Adel S.; Basta, Altaf H.; El-Saied, Houssni; Mohamed, Mohamed A.; Bedair, Ahmad H.; Salim, Ahmad S.

    2018-03-01

    A variety of fluorescence-active fluorinated pyrazolines 13-33 was synthesized in good yields through cyclocondensation reaction of propenones 1-9 with aryl hydrazines 10-12. Some of the synthesized compounds provided promising fluorescence properties with quantum yield (Φ) higher than that of quinine sulfate (standard reference). Quantitative structure-property relationship studies were undertaken supporting the exhibited fluorescence properties and estimating the parameters governing properties. Five synthesized fluorescence-active pyrazolines (13, 15, 18, 19 and 23) with variable Φ were selected for treating two types of paper sheets (Fabriano and Bible paper). These investigated fluorescence compounds, especially compounds 19 and 23, provide improvements in strength properties of paper sheets. Based on the observed performance they can be used as markers in security documents.

  11. Preliminary analysis of the relationship between structure and anthelmintic activity of condensed tannins in cattle nemaotdes

    DEFF Research Database (Denmark)

    Desrues, Olivier; Larsen Enemark, Heidi; Mueller-Harvey, Irene

    2013-01-01

    Some plant secondary metabolites as tannins have direct anthelminthic properties and may play a role in the control of nematodes in livestock. However, their great diversity in structural characteristics and different levels of content in plants are responsible for a highly variable response...... in anthelmintic activity, as measured in vitro. The aim of the present study was to assess the relationship between structure and anthelmintic activity using an in vitro assay. We used a series of purified tannins (from 65% to 100% of purity) characterized for their degree of polymerization (mDP), prodelphinidin....../procyanidin ratio and cis/trans ratio by thiolytic degradation. Tannins diluted in two concentrations in water, epigallocatechin gallate, positive (ivermectin) and negative (water) controls were examined by the Larval Feeding Inhibition Assay (LFIA) with first stage larvae (L1) of the cattle nematode Cooperia...

  12. Preliminary analysis of the relationship between structure and anthelmintic activity of condensed tannins in cattle nematodes

    DEFF Research Database (Denmark)

    Desrues, Oliver; Enemark, Heidi L.; Mueller-Harvey, I.

    2013-01-01

    Some plant secondary metabolites as tannins have direct anthelminthic properties and may play a role in the control of nematodes in livestock. However, their great diversity in structural characteristics and different levels of content in plants are responsible for a highly variable response...... in anthelmintic activity, as measured in vitro. The aim of the present study was to assess the relationship between tannin structure and anthelmintic activity using an in vitro assay. We used a series of purified tannins (from 65% to 100% of purity) characterized for their degree of polymerization (m......DP), prodelphinidin/procyanidin (PC/PD) ratio and cis/trans ratio by thiolytic degradation. Tannins diluted in two concentrations in water, epigallocatechin gallate (EGCG), positive (ivermectin) and negative (water) controls were examined by the Larval Feeding Inhibition Assay (LFIA) with first stage larvae (L1...

  13. The relationship between segmental coordination, agility and physical activity in adolescents

    Directory of Open Access Journals (Sweden)

    Eliseo García Cantó

    2015-06-01

    Full Text Available Motor competence (MC may be related to youth physical activity (PA level. In the last few years, MC has been studied as a possible determinant of children PA level, but has not been widely studied in adolescents. To analyze the relationship between MC and PA level 533 adolescents (271 men and 261 women from the southeast of Spain were assessed. To register weekly PA was used the International Physical Activity Questionnaire (IPAQ and for the MC, four coordination tests including throw and catch test, eye-hand and eye-foot coordination tests and agility circuit. Data were analyzed using ANOVA and binary logistic regression. The overall MC is consistently related with PA level. Eye-hand coordination test and the agility test define more accurately the tendency to high PA level. Programs to promote PA and focused on MC should be emphasized from early ages to adolescence.

  14. Quantitative structure-activity relationships of selective antagonists of glucagon receptor using QuaSAR descriptors.

    Science.gov (United States)

    Manoj Kumar, Palanivelu; Karthikeyan, Chandrabose; Hari Narayana Moorthy, Narayana Subbiah; Trivedi, Piyush

    2006-11-01

    In the present paper, quantitative structure activity relationship (QSAR) approach was applied to understand the affinity and selectivity of a novel series of triaryl imidazole derivatives towards glucagon receptor. Statistically significant and highly predictive QSARs were derived for glucagon receptor inhibition by triaryl imidazoles using QuaSAR descriptors of molecular operating environment (MOE) employing computer-assisted multiple regression procedure. The generated QSAR models revealed that factors related to hydrophobicity, molecular shape and geometry predominantly influences glucagon receptor binding affinity of the triaryl imidazoles indicating the relevance of shape specific steric interactions between the molecule and the receptor. Further, QSAR models formulated for selective inhibition of glucagon receptor over p38 mitogen activated protein (MAP) kinase of the compounds in the series highlights that the same structural features, which influence the glucagon receptor affinity, also contribute to their selective inhibition.

  15. QUANTITATIVE ELECTRONIC STRUCTURE - ACTIVITY RELATIONSHIP OF ANTIMALARIAL COMPOUND OF ARTEMISININ DERIVATIVES USING PRINCIPAL COMPONENT REGRESSION APPROACH

    Directory of Open Access Journals (Sweden)

    Paul Robert Martin Werfette

    2010-06-01

    Full Text Available Analysis of quantitative structure - activity relationship (QSAR for a series of antimalarial compound artemisinin derivatives has been done using principal component regression. The descriptors for QSAR study were representation of electronic structure i.e. atomic net charges of the artemisinin skeleton calculated by AM1 semi-empirical method. The antimalarial activity of the compound was expressed in log 1/IC50 which is an experimental data. The main purpose of the principal component analysis approach is to transform a large data set of atomic net charges to simplify into a data set which known as latent variables. The best QSAR equation to analyze of log 1/IC50 can be obtained from the regression method as a linear function of several latent variables i.e. x1, x2, x3, x4 and x5. The best QSAR model is expressed in the following equation,  (;;   Keywords: QSAR, antimalarial, artemisinin, principal component regression

  16. Synthesis and structure-activity relationship exploration of some potent anti-cancer phenyl amidrazone derivatives.

    Science.gov (United States)

    Habashneh, Almeqdad Y; El-Abadelah, Mustafa M; Bardaweel, Sanaa K; Taha, Mutasem O

    2017-12-04

    Amidrazones have been reported to have significant anti-tumor properties against several cancer cell lines. The current project aims to profile the structure-anticancer activity relationship of phenyl-amidrazons. Fifteen phenyl-amidrazone-piperazine derivatives were prepared and tested against four cancer cell lines (leukemia, prostate, breast and colon cancers). Six compounds illustrated low micromolar anticancer IC50 values, while the remaining compounds were either inactive or of moderate potencies. All compounds were virtually nontoxic against normal fibroblast cells. Docking into the oncogenic kinase bcr/abl illustrated the critical importance of (i) p-halogen substituent on the ligand's phenyl ring and (ii) the presence of positive ionizable moiety at the ligand's piperazine fragment for anticancer activity. Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.org.

  17. The pairwise phase consistency in cortical network and its relationship with neuronal activation

    Directory of Open Access Journals (Sweden)

    Wang Daming

    2017-01-01

    Full Text Available Gamma-band neuronal oscillation and synchronization with the range of 30-90 Hz are ubiquitous phenomenon across numerous brain areas and various species, and correlated with plenty of cognitive functions. The phase of the oscillation, as one aspect of CTC (Communication through Coherence hypothesis, underlies various functions for feature coding, memory processing and behaviour performing. The PPC (Pairwise Phase Consistency, an improved coherence measure, statistically quantifies the strength of phase synchronization. In order to evaluate the PPC and its relationships with input stimulus, neuronal activation and firing rate, a simplified spiking neuronal network is constructed to simulate orientation columns in primary visual cortex. If the input orientation stimulus is preferred for a certain orientation column, neurons within this corresponding column will obtain higher firing rate and stronger neuronal activation, which consequently engender higher PPC values, with higher PPC corresponding to higher firing rate. In addition, we investigate the PPC in time resolved analysis with a sliding window.

  18. Cationic lipids: molecular structure/ transfection activity relationships and interactions with biomembranes.

    Science.gov (United States)

    Koynova, Rumiana; Tenchov, Boris

    2010-01-01

    Abstract Synthetic cationic lipids, which form complexes (lipoplexes) with polyanionic DNA, are presently the most widely used constituents of nonviral gene carriers. A large number of cationic amphiphiles have been synthesized and tested in transfection studies. However, due to the complexity of the transfection pathway, no general schemes have emerged for correlating the cationic lipid chemistry with their transfection efficacy and the approaches for optimizing their molecular structures are still largely empirical. Here we summarize data on the relationships between transfection activity and cationic lipid molecular structure and demonstrate that the transfection activity depends in a systematic way on the lipid hydrocarbon chain structure. A number of examples, including a large series of cationic phosphatidylcholine derivatives, show that optimum transfection is displayed by lipids with chain length of approximately 14 carbon atoms and that the transfection efficiency strongly increases with increase of chain unsaturation, specifically upon replacement of saturated with monounsaturated chains.

  19. Modeling Chemical Interaction Profiles: I. Spectral Data-Activity Relationship and Structure-Activity Relationship Models for Inhibitors and Non-inhibitors of Cytochrome P450 CYP3A4 and CYP2D6 Isozymes

    OpenAIRE

    McPhail, Brooks; Tie, Yunfeng; Hong, Huixiao; Pearce, Bruce A.; Schnackenberg, Laura K.; Ge, Weigong; Valerio, Luis G.; Fuscoe, James C.; Tong, Weida; Buzatu, Dan A.; Wilkes, Jon G.; Fowler, Bruce A.; Demchuk, Eugene; Beger, Richard D.

    2012-01-01

    An interagency collaboration was established to model chemical interactions that may cause adverse health effects when an exposure to a mixture of chemicals occurs. Many of these chemicals—drugs, pesticides, and environmental pollutants—interact at the level of metabolic biotransformations mediated by cytochrome P450 (CYP) enzymes. In the present work, spectral data-activity relationship (SDAR) and structure-activity relationship (SAR) approaches were used to develop machine-learning classifi...

  20. Recombinant protein expression for structural biology in HEK 293F suspension cells: a novel and accessible approach.

    Science.gov (United States)

    Portolano, Nicola; Watson, Peter J; Fairall, Louise; Millard, Christopher J; Milano, Charles P; Song, Yun; Cowley, Shaun M; Schwabe, John W R

    2014-10-16

    The expression and purification of large amounts of recombinant protein complexes is an essential requirement for structural biology studies. For over two decades, prokaryotic expression systems such as E. coli have dominated the scientific literature over costly and less efficient eukaryotic cell lines. Despite the clear advantage in terms of yields and costs of expressing recombinant proteins in bacteria, the absence of specific co-factors, chaperones and post-translational modifications may cause loss of function, mis-folding and can disrupt protein-protein interactions of certain eukaryotic multi-subunit complexes, surface receptors and secreted proteins. The use of mammalian cell expression systems can address these drawbacks since they provide a eukaryotic expression environment. However, low protein yields and high costs of such methods have until recently limited their use for structural biology. Here we describe a simple and accessible method for expressing and purifying milligram quantities of protein by performing transient transfections of suspension grown HEK (Human Embryonic Kidney) 293 F cells.

  1. Relationship between Inflammation markers, Coagulation Activation and Impaired Insulin Sensitivity in Obese Healthy Women

    International Nuclear Information System (INIS)

    Soliman, S.Et; Shousha, M.A.

    2011-01-01

    Obesity, insulin resistance syndrome, and atherosclerosis are closely linked phenomena, often connected with a chronic low grade inflammatory state and pro thrombotic hypo fibrinolytic condition. This study investigated the relationship between impaired insulin sensitivity and selected markers of inflammation and thrombin generation in obese healthy women. The study included 36 healthy obese women (body mass index ≥ 30), with normal insulin sensitivity (NIS, n = 18) or impaired insulin sensitivity (IIS, n 18), and 10 non obese women (body mass index < 25).Impaired insulin sensitivity patients had significantly higher levels of high sensitivity C-reactive protein (hs-CRP), transforming growth factor -β1(TGF-β1), plasminogen activator inhibitor-1 (PAI-1), activated factor VII (VIIa), and prothrombin fragments 1 + 2 (F1 + 2) compared with either control subjects or normal insulin sensitivity patients. On the other hand, NIS patients had higher hs-CRP, TGF-β1, PAI-1, and factor VIIa, but not F1 + 2, levels than controls. Significant inverse correlations were observed between the insulin sensitivity index and TGF-β1, hs-CRP, PAI-1; factor VIIa, and F1 + 2 levels. Moreover, significant direct correlations were noted between TGF-β1 and CRP, PAI-1, factor VIIa, and F1 + 2 concentrations. Finally, multiple regressions revealed that TGF-β1 and the insulin sensitivity index were independently related to F1 + 2. These results document an in vivo relationship between insulin sensitivity and coagulation activation in obesity. Here we report that obesity is associated with higher TGF-β, PAI-1, prothrombin fragments 1 and 2 (F1 + 2), and activated factor VII (VIIa) plasma levels, and that insulin resistance exacerbates these alterations. The elevated TGF-β1 levels detected in the obese population may provide a biochemical link between insulin resistance and an increased risk for cardiovascular disease

  2. Relationships of self-reported physical activity domains with accelerometry recordings in French adults.

    Science.gov (United States)

    Jacobi, David; Charles, Marie-Aline; Tafflet, Muriel; Lommez, Agnès; Borys, Jean-Michel; Oppert, Jean-Michel

    2009-01-01

    The objective was to examine the relationships of self-reported physical activity (PA) by domain (leisure, occupational, other) with PA and sedentary time as measured objectively by accelerometry. Subjects were adults with low habitual PA levels from a community in northern France. Among subjects in the lowest tertile of a PA score from a screening questionnaire, 160 (37% males, age: 41.0 +/- 10.8 years, BMI: 25.1 +/- 4.1 kg/m(2), mean +/- SD) completed a detailed instrument (Modifiable Activity Questionnaire), and wore an accelerometer (Actigraph) for seven consecutive days. Relationships between questionnaire domains (occupational, leisure, and "non-occupational non-leisure") and accelerometry measures (total activity and sedentary time) were assessed using Spearman correlation coefficients. In this population, the highest contributor to total reported PA (h/week) was occupational PA. Time spent in non-occupational non-leisure PA ranked second in women and third in men. The most frequent non-occupational non-leisure PA were shopping and household chores. In women, non-occupational non-leisure PA contributed more than occupational or leisure-time PA to total PA energy expenditure (median: 18.0, 9.1, and 4.9 MET-h/week, respectively). Total PA by accelerometry (count/day) was correlated to leisure-time PA in women (r = 0.22, P time (h/day) and non-occupational non-leisure PA (MET-h/week, r = -0.30, P importance of assessing non-occupational non-leisure PA for a better understanding of how individuals partition their time between active or sedentary occupations.

  3. Broad spectrum antibacterial and antifungal polymeric paint materials: synthesis, structure-activity relationship, and membrane-active mode of action.

    Science.gov (United States)

    Hoque, Jiaul; Akkapeddi, Padma; Yadav, Vikas; Manjunath, Goutham B; Uppu, Divakara S S M; Konai, Mohini M; Yarlagadda, Venkateswarlu; Sanyal, Kaustuv; Haldar, Jayanta

    2015-01-28

    Microbial attachment and subsequent colonization onto surfaces lead to the spread of deadly community-acquired and hospital-acquired (nosocomial) infections. Noncovalent immobilization of water insoluble and organo-soluble cationic polymers onto a surface is a facile approach to prevent microbial contamination. In the present study, we described the synthesis of water insoluble and organo-soluble polymeric materials and demonstrated their structure-activity relationship against various human pathogenic bacteria including drug-resistant strains such as methicillin-resistant Staphylococcus aureus (MRSA), vancomycin-resistant enterococci (VRE), and beta lactam-resistant Klebsiella pneumoniae as well as pathogenic fungi such as Candida spp. and Cryptococcus spp. The polymer coated surfaces completely inactivated both bacteria and fungi upon contact (5 log reduction with respect to control). Linear polymers were more active and found to have a higher killing rate than the branched polymers. The polymer coated surfaces also exhibited significant activity in various complex mammalian fluids such as serum, plasma, and blood and showed negligible hemolysis at an amount much higher than minimum inhibitory amounts (MIAs). These polymers were found to have excellent compatibility with other medically relevant polymers (polylactic acid, PLA) and commercial paint. The cationic hydrophobic polymer coatings disrupted the lipid membrane of both bacteria and fungi and thus showed a membrane-active mode of action. Further, bacteria did not develop resistance against these membrane-active polymers in sharp contrast to conventional antibiotics and lipopeptides, thus the polymers hold great promise to be used as coating materials for developing permanent antimicrobial paint.

  4. Antiparasitic activity of natural and semi-synthetic tirucallane triterpenoids from Schinus terebinthifolius (Anacardiaceae): structure/activity relationships.

    Science.gov (United States)

    Morais, Thiago R; da Costa-Silva, Thais A; Tempone, Andre G; Borborema, Samanta Etel T; Scotti, Marcus T; de Sousa, Raquel Maria F; Araujo, Ana Carolina C; de Oliveira, Alberto; de Morais, Sérgio Antônio L; Sartorelli, Patricia; Lago, João Henrique G

    2014-05-05

    Leishmaniasis and Chagas are diseases caused by parasitic protozoans that affect the poorest population in the World, causing a high mortality and morbidity. As a result of highly toxic and long-term treatments, the discovery of novel, safe and more efficacious drugs is essential. In this work, the in vitro antiparasitic activity and mammalian cytotoxicity of three natural tirucallane triterpenoids, isolated from leaves of Schinus terebinthifolius (Anacardiaceae), and nine semi-synthetic derivatives were investigated against Leishmania (L.) infantum and Trypanosoma cruzi. Trypomastigotes of T. cruzi were the most susceptible parasites and seven compounds demonstrated a trypanocidal activity with IC50 values in the range between 15 and 58 µg/mL. Four compounds demonstrated selectivity towards the intracellular amastigotes of Leishmania, with IC50 values in the range between 28 and 97 µg/mL. The complete characterization of triterpenoids was afforded after thorough analysis of nuclear magnetic resonance (NMR) data as well as electrospray ionization mass spectrometry (ESI-MS). Additionally, structure-activity relationships were performed using Decision Trees.

  5. Antiparasitic Activity of Natural and Semi-Synthetic Tirucallane Triterpenoids from Schinus terebinthifolius (Anacardiaceae: Structure/Activity Relationships

    Directory of Open Access Journals (Sweden)

    Thiago R. Morais

    2014-05-01

    Full Text Available Leishmaniasis and Chagas are diseases caused by parasitic protozoans that affect the poorest population in the World, causing a high mortality and morbidity. As a result of highly toxic and long-term treatments, the discovery of novel, safe and more efficacious drugs is essential. In this work, the in vitro antiparasitic activity and mammalian cytotoxicity of three natural tirucallane triterpenoids, isolated from leaves of Schinus terebinthifolius (Anacardiaceae, and nine semi-synthetic derivatives were investigated against Leishmania (L. infantum and Trypanosoma cruzi. Trypomastigotes of T. cruzi were the most susceptible parasites and seven compounds demonstrated a trypanocidal activity with IC50 values in the range between 15 and 58 µg/mL. Four compounds demonstrated selectivity towards the intracellular amastigotes of Leishmania, with IC50 values in the range between 28 and 97 µg/mL. The complete characterization of triterpenoids was afforded after thorough analysis of nuclear magnetic resonance (NMR data as well as electrospray ionization mass spectrometry (ESI-MS. Additionally, structure-activity relationships were performed using Decision Trees.

  6. Intermittent pair-housing, pair relationship qualities, and HPA activity in adult female rhesus macaques.

    Science.gov (United States)

    Hannibal, Darcy L; Cassidy, Lauren C; Vandeleest, Jessica; Semple, Stuart; Barnard, Allison; Chun, Katie; Winkler, Sasha; McCowan, Brenda

    2018-05-02

    Laboratory rhesus macaques are often housed in pairs and may be temporarily or permanently separated for research, health, or management reasons. While both long-term social separations and introductions can stimulate a stress response that impacts inflammation and immune function, the effects of short-term overnight separations and whether qualities of the pair relationship mediate these effects are unknown. In this study, we investigated the effects of overnight separations on the urinary cortisol concentration of 20 differentially paired adult female rhesus macaques (Macaca mulatta) at the California National Primate Research Center. These females were initially kept in either continuous (no overnight separation) or intermittent (with overnight separation) pair-housing and then switched to the alternate pair-housing condition part way through the study. Each study subject was observed for 5 weeks, during which we collected measures of affiliative, aggressive, anxious, abnormal, and activity-state behaviors in both pair-housing conditions. Additionally, up to three urine samples were collected from each subject per week and assayed for urinary free cortisol and creatinine. Lastly, the behavioral observer scored each pair on four relationship quality attributes ("Anxious," "Tense," "Well-meshed," and "Friendly") using a seven-point scale. Data were analyzed using a generalized linear model with gamma distribution and an information theoretic approach to determine the best model set. An interaction between the intermittent pairing condition and tense pair adjective rating was in the top three models of the best model set. Dominance and rates of affiliation were also important for explaining urinary cortisol variation. Our results suggest that to prevent significant changes in HPA-axis activation in rhesus macaque females, which could have unintended effects on research outcomes, pairs with "Tense" relationships and overnight separations preventing tactile contact

  7. Physical activity does not attenuate the relationship between daily cortisol and metabolic syndrome in obese youth.

    Science.gov (United States)

    Guseman, Emily Hill; Pfeiffer, Karin A; Carlson, Joseph J; Stansbury, Kathy; Eisenmann, Joey C

    2016-01-01

    We examined the associations among daily cortisol, physical activity (MVPA) and continuous metabolic syndrome score (cMetS) in obese youth. Fifty adolescents (mean age 14.8 ± 1.9 years) were recruited from medical clinics. Daily MVPA (min/day) was assessed by accelerometry. Saliva was sampled at prescribed times: immediately upon waking; 30 min after waking; and 3, 6 and 9 h after waking. Fasting lipids, glucose, waist circumference and blood pressure were used to calculate a continuous metabolic syndrome score (cMetS). Multiple linear regression analysis was used to examine associations among variables. The mean cMetS score was 4.16 ± 4.30 and did not differ by clinic or sex. No significant relationship was found between cortisol area under the curve (cAUC) and cMetS, nor did the interaction of MVPA with cAUC significantly predict cMetS. Physical activity, cortisol, and metabolic risk were not associated in this sample of obese adolescents. Future research should examine the role of insulin sensitivity in these relationships.

  8. Relationship Between Age, Experience, and Student Preference for Types of Learning Activities in Online Courses

    Directory of Open Access Journals (Sweden)

    Thomas A. Simonds

    2017-10-01

    Full Text Available In this study, two researchers explored student learning preferences in online courses. They used the scholarship of teaching and learning process as a research model, and embedded a web-based survey and online focus groups in the online courses they were teaching. After collecting data, the researchers conducted multiple logistic regression analyses to test their hypothesis that a relationship existed between some student factors and student preferences for types of online learning activities. The results of the data analysis revealed a statistically significant relationship between student age and student preference for certain types of online learning activities. Older students in the study indicated a much stronger preference for videos of the professor lecturing, while younger students tended to prefer more interactive learning strategies. Focus group comments from the older students provide insights into some of the reasons why they found watching video lectures to be helpful for their learning, and comments from younger students illustrate how they learn best in online courses. The researchers offer suggestions for online instructors based on the findings of this study, and they explain why online instructors may find the scholarship of teaching and learning research process especially helpful for both teaching and research efforts.

  9. Structure-activity relationships between sterols and their thermal stability in oil matrix.

    Science.gov (United States)

    Hu, Yinzhou; Xu, Junli; Huang, Weisu; Zhao, Yajing; Li, Maiquan; Wang, Mengmeng; Zheng, Lufei; Lu, Baiyi

    2018-08-30

    Structure-activity relationships between 20 sterols and their thermal stabilities were studied in a model oil system. All sterol degradations were found to be consistent with a first-order kinetic model with determination of coefficient (R 2 ) higher than 0.9444. The number of double bonds in the sterol structure was negatively correlated with the thermal stability of sterol, whereas the length of the branch chain was positively correlated with the thermal stability of sterol. A quantitative structure-activity relationship (QSAR) model to predict thermal stability of sterol was developed by using partial least squares regression (PLSR) combined with genetic algorithm (GA). A regression model was built with R 2 of 0.806. Almost all sterol degradation constants can be predicted accurately with R 2 of cross-validation equals to 0.680. Four important variables were selected in optimal QSAR model and the selected variables were observed to be related with information indices, RDF descriptors, and 3D-MoRSE descriptors. Copyright © 2018 Elsevier Ltd. All rights reserved.

  10. Relationship between gluteal muscle activation and upper extremity kinematics and kinetics in softball position players.

    Science.gov (United States)

    Oliver, Gretchen D

    2014-03-01

    As the biomechanical literature concerning softball pitching is evolving, there are no data to support the mechanics of softball position players. Pitching literature supports the whole kinetic chain approach including the lower extremity in proper throwing mechanics. The purpose of this project was to examine the gluteal muscle group activation patterns and their relationship with shoulder and elbow kinematics and kinetics during the overhead throwing motion of softball position players. Eighteen Division I National Collegiate Athletic Association softball players (19.2 ± 1.0 years; 68.9 ± 8.7 kg; 168.6 ± 6.6 cm) who were listed on the active playing roster volunteered. Electromyographic, kinematic, and kinetic data were collected while players caught a simulated hit or pitched ball and perform their position throw. Pearson correlation revealed a significant negative correlation between non-throwing gluteus maximus during the phase of maximum external rotation to maximum internal rotation (MIR) and elbow moments at ball release (r = -0.52). While at ball release, trunk flexion and rotation both had a positive relationship with shoulder moments at MIR (r = 0.69, r = 0.82, respectively) suggesting that the kinematic actions of the pelvis and trunk are strongly related to the actions of the shoulder during throwing.

  11. Using quantitative structure-activity relationships (QSAR) to predict toxic endpoints for polycyclic aromatic hydrocarbons (PAH).

    Science.gov (United States)

    Bruce, Erica D; Autenrieth, Robin L; Burghardt, Robert C; Donnelly, K C; McDonald, Thomas J

    2008-01-01

    Quantitative structure-activity relationships (QSAR) offer a reliable, cost-effective alternative to the time, money, and animal lives necessary to determine chemical toxicity by traditional methods. Additionally, humans are exposed to tens of thousands of chemicals in their lifetimes, necessitating the determination of chemical toxicity and screening for those posing the greatest risk to human health. This study developed models to predict toxic endpoints for three bioassays specific to several stages of carcinogenesis. The ethoxyresorufin O-deethylase assay (EROD), the Salmonella/microsome assay, and a gap junction intercellular communication (GJIC) assay were chosen for their ability to measure toxic endpoints specific to activation-, induction-, and promotion-related effects of polycyclic aromatic hydrocarbons (PAH). Shape-electronic, spatial, information content, and topological descriptors proved to be important descriptors in predicting the toxicity of PAH in these bioassays. Bioassay-based toxic equivalency factors (TEF(B)) were developed for several PAH using the quantitative structure-toxicity relationships (QSTR) developed. Predicting toxicity for a specific PAH compound, such as a bioassay-based potential potency (PP(B)) or a TEF(B), is possible by combining the predicted behavior from the QSTR models. These toxicity estimates may then be incorporated into a risk assessment for compounds that lack toxicity data. Accurate toxicity predictions are made by examining each type of endpoint important to the process of carcinogenicity, and a clearer understanding between composition and toxicity can be obtained.

  12. Evaluating the Relationship Between Muscle Activation and Spine Kinematics Through Wavelet Coherence.

    Science.gov (United States)

    Hay, Dean C; Wachowiak, Mark P; Graham, Ryan B

    2016-10-01

    Advances in time-frequency analysis can provide new insights into the important, yet complex relationship between muscle activation (ie, electromyography [EMG]) and motion during dynamic tasks. We use wavelet coherence to compare a fundamental cyclical movement (lumbar spine flexion and extension) to the surface EMG linear envelope of 2 trunk muscles (lumbar erector spinae and internal oblique). Both muscles cohere to the spine kinematics at the main cyclic frequency, but lumbar erector spinae exhibits significantly greater coherence than internal oblique to kinematics at 0.25, 0.5, and 1.0 Hz. Coherence phase plots of the 2 muscles exhibit different characteristics. The lumbar erector spinae precedes trunk extension at 0.25 Hz, whereas internal oblique is in phase with spine kinematics. These differences may be due to their proposed contrasting functions as a primary spine mover (lumbar erector spinae) versus a spine stabilizer (internal oblique). We believe that this method will be useful in evaluating how a variety of factors (eg, pain, dysfunction, pathology, fatigue) affect the relationship between muscles' motor inputs (ie, activation measured using EMG) and outputs (ie, the resulting joint motion patterns).

  13. Prospective Relationships Between Physical Activity and Optimism in Young and Mid-aged Women.

    Science.gov (United States)

    Pavey, Toby G; Burton, Nicola W; Brown, Wendy J

    2015-07-01

    There is growing evidence that regular physical activity (PA) reduces the risk of poor mental health. Less research has focused on the relationship between PA and positive wellbeing. The study aims were to assess the prospective associations between PA and optimism, in both young and mid-aged women. 9688 young women (born 1973-1978) completed self-report surveys in 2000 (age 22 to 27), 2003, 2006, and 2009; and 11,226 mid-aged women (born 1946-1951) completed surveys in 2001 (age 50-55) 2004, 2007, and 2010, as part of the Australian Longitudinal Study on Women's Health. Generalized estimating equation models (with 3-year time lag) were used to examine the relationship between PA and optimism in both cohorts. In both cohorts, women reporting higher levels of PA had greater odds of reporting higher optimism over the 9-year period, (young, OR = 5.04, 95% CI: 3.85-6.59; mid-age, OR = 5.77, 95% CI: 4.76-7.00) than women who reported no PA. Odds were attenuated in adjusted models, with depression accounting for a large amount of this attenuation (young, OR = 2.00, 95% CI: 1.57-2.55; mid-age, OR = 1.64 95% CI: 1.38-1.94). Physical activity can promote optimism in young and mid-aged women over time, even after accounting for the negative effects of other psychosocial indicators such as depression.

  14. The effect of leverage and/or influential on structure-activity relationships.

    Science.gov (United States)

    Bolboacă, Sorana D; Jäntschi, Lorentz

    2013-05-01

    In the spirit of reporting valid and reliable Quantitative Structure-Activity Relationship (QSAR) models, the aim of our research was to assess how the leverage (analysis with Hat matrix, h(i)) and the influential (analysis with Cook's distance, D(i)) of QSAR models may reflect the models reliability and their characteristics. The datasets included in this research were collected from previously published papers. Seven datasets which accomplished the imposed inclusion criteria were analyzed. Three models were obtained for each dataset (full-model, h(i)-model and D(i)-model) and several statistical validation criteria were applied to the models. In 5 out of 7 sets the correlation coefficient increased when compounds with either h(i) or D(i) higher than the threshold were removed. Withdrawn compounds varied from 2 to 4 for h(i)-models and from 1 to 13 for D(i)-models. Validation statistics showed that D(i)-models possess systematically better agreement than both full-models and h(i)-models. Removal of influential compounds from training set significantly improves the model and is recommended to be conducted in the process of quantitative structure-activity relationships developing. Cook's distance approach should be combined with hat matrix analysis in order to identify the compounds candidates for removal.

  15. Angiotensin-I converting enzyme (ACE): structure, biological roles, and molecular basis for chloride ion dependence.

    Science.gov (United States)

    Masuyer, Geoffrey; Yates, Christopher J; Sturrock, Edward D; Acharya, K Ravi

    2014-10-01

    Somatic angiotensin-I converting enzyme (sACE) has an essential role in the regulation of blood pressure and electrolyte fluid homeostasis. It is a zinc protease that cleaves angiotensin-I (AngI), bradykinin, and a broad range of other signalling peptides. The enzyme activity is provided by two homologous domains (N- and C-), which display clear differences in substrate specificities and chloride activation. The presence of chloride ions in sACE and its unusual role in activity was identified early on in the characterisation of the enzyme. The molecular mechanisms of chloride activation have been investigated thoroughly through mutagenesis studies and shown to be substrate-dependent. Recent results from X-ray crystallography structural analysis have provided the basis for the intricate interactions between ACE, its substrate and chloride ions. Here we describe the role of chloride ions in human ACE and its physiological consequences. Insights into the chloride activation of the N- and C-domains could impact the design of improved domain-specific ACE inhibitors.

  16. The Viewpoints of Sexually Active Single Women About Premarital Sexual Relationships: A Qualitative Study in the Iranian Context.

    Science.gov (United States)

    Rahmani, Azam; Merghati-Khoei, Effat; Moghaddam-Banaem, Lida; Hajizadeh, Ebrahim; Montazeri, Ali

    2016-03-01

    Premarital sexual relationships could harm youth's health in terms of sexually transmitted infections or increased risk of unprotected sexual behaviors. Sexual abstinence has been recommended to prevent young adolescents from adverse outcomes of premarital sexual relationships. The aim of this study was to explore the viewpoints of sexually active single women about premarital sexual relationships in the Iranian context. In this qualitative study, we recruited 41 young women aged 18 to 35 years. Data were collected using focus group discussions and individual interviews. We employed conventional content analysis to analyze the data. Multiple data collection methods, maximum variation sampling, and peer checks were applied to enhance the reliability of the findings. Eight themes emerged from the data analysis: 'acceptance of sexual contact in the context of opposite-sex relationships, 'sexual activity as a guarantee for keeping the boyfriend in the relationship', 'premarital sexual relationship as an undeniable personal right', 'having successful marriage in spite of premarital sexual relationships', 'virginity as an old fashioned phenomenon', 'love as a license for premarital sexual behaviors', 'goal-oriented relationship as a license for premarital sexual behaviors', and 'experiencing premarital sexual relationships in order to gain perfection'. Results of this study could be applied to designing interventions, such as promotion of preventive beliefs or educational programs regarding premarital sexual relationships in conservative societies. These interventions could start within families and continue at schools and universities.

  17. Synthesis, biological evaluation, and structure-activity relationship of clonazepam, meclonazepam, and 1,4-benzodiazepine compounds with schistosomicidal activity.

    Science.gov (United States)

    Menezes, Carla M S; Rivera, Gildardo; Alves, Marina A; do Amaral, Daniel N; Thibaut, Jean Pierre B; Noël, François; Barreiro, Eliezer J; Lima, Lídia M

    2012-06-01

    The inherent morbidity and mortality caused by schistosomiasis is a serious public health problem in developing countries. Praziquantel is the only drug in therapeutic use, leading to a permanent risk of parasite resistance. In search for new schistosomicidal drugs, meclonazepam, the 3-methyl-derivative of clonazepam, is still considered an interesting lead-candidate because it has a proven schistosomicidal effect in humans but adverse effects on the central nervous system did not allow its clinical use. Herein, the synthesis, in vitro biological evaluation, and molecular modeling of clonazepam, meclonazepam, and analogues are reported to establish the first structure-activity relationship for schistosomicidal benzodiazepines. Our findings indicate that the amide moiety [N(1) H-C(2) (=O)] is the principal pharmacophoric unit of 1,4-benzodiazepine schistosomicidal compounds and that substitution on the amide nitrogen atom (N(1) position) is not tolerated. © 2012 John Wiley & Sons A/S.

  18. The Relationship of Core Strength and Activation and Performance on Three Functional Movement Screens.

    Science.gov (United States)

    Johnson, Caleb D; Whitehead, Paul N; Pletcher, Erin R; Faherty, Mallory S; Lovalekar, Mita T; Eagle, Shawn R; Keenan, Karen A

    2018-04-01

    Johnson, CD, Whitehead, PN, Pletcher, ER, Faherty, MS, Lovalekar, MT, Eagle, SR, and Keenan, KA. The relationship of core strength and activation and performance on three functional movement screens. J Strength Cond Res 32(4): 1166-1173, 2018-Current measures of core stability used by clinicians and researchers suffer from several shortcomings. Three functional movement screens appear, at face-value, to be dependent on the ability to activate and control core musculature. These 3 screens may present a viable alternative to current measures of core stability. Thirty-nine subjects completed a deep squat, trunk stability push-up, and rotary stability screen. Scores on the 3 screens were summed to calculate a composite score (COMP). During the screens, muscle activity was collected to determine the length of time that the bilateral erector spinae, rectus abdominis, external oblique, and gluteus medius muscles were active. Strength was assessed for core muscles (trunk flexion and extension, trunk rotation, and hip abduction and adduction) and accessory muscles (knee flexion and extension and pectoralis major). Two ordinal logistic regression equations were calculated with COMP as the outcome variable, and: (a) core strength and accessory strength, (b) only core strength. The first model was significant in predicting COMP (p = 0.004) (Pearson's Chi-Square = 149.132, p = 0.435; Nagelkerke's R-Squared = 0.369). The second model was significant in predicting COMP (p = 0.001) (Pearson's Chi-Square = 148.837, p = 0.488; Nagelkerke's R-Squared = 0.362). The core muscles were found to be active for most screens, with percentages of "time active" for each muscle ranging from 54-86%. In conclusion, performance on the 3 screens is predicted by core strength, even when accounting for "accessory" strength variables. Furthermore, it seems the screens elicit wide-ranging activation of core muscles. Although more investigation is needed, these screens, collectively, seem to be a good

  19. Development of various reaction abilities and their relationships with favorite play activities in preschool children.

    Science.gov (United States)

    Miyaguchi, Kazuyoshi; Demura, Shinich; Sugiura, Hiroki; Uchiyama, Masanobu; Noda, Masahiro

    2013-10-01

    This study examines the development of various reaction movements in preschool children and the relationship between reaction times and favorite play activities. The subjects were 167 healthy preschool children aged 4-6 (96 boys and 71 girls). This study focused on the reaction times of the upper limbs (reaction 1: release; reaction 2: press) and the whole body (reaction 3: forward jump). The activities frequently played in preschools are largely divided into dynamic play activities (tag, soccer, gymnastics set, dodge ball, and jump rope) and static play activities (drawing, playing house, reading, playing with sand, and building blocks). The subjects chose 3 of 10 cards picturing their favorite play activities, depicting 10 different activities. All intraclass correlation coefficients of measured reaction times were high (0.73-0.79). In addition, each reaction time shortened with age. Reaction 1 showed a significant and low correlation with reaction 3 (r = 0.37). The effect size of the whole body reaction time was the largest. Whole body reaction movement, which is largely affected by the exercise output function, develops remarkably in childhood. Children who liked "tag" were faster in all reaction times. The children who chose "soccer" were faster in reactions 2 and 3. In contrast, children who liked "playing house" tended to have slower reaction times. Dynamic activities, such as tag and soccer, promote development of reaction speed and agility in movements involving the whole body. Preschool teachers and physical educators should re-examine the effect of tag and use it periodically as one of the exercise programs to avoid unexpected falls and injuries in everyday life.

  20. Identification of residues important for the activity of aldehyde-deformylating oxygenase through investigation into the structure-activity relationship.

    Science.gov (United States)

    Wang, Qing; Bao, Luyao; Jia, Chenjun; Li, Mei; Li, Jian-Jun; Lu, Xuefeng

    2017-03-16

    Aldehyde-deformylating oxygenase (ADO) is a key enzyme involved in the biosynthetic pathway of fatty alk(a/e)nes in cyanobacteria. However, cADO (cyanobacterial ADO) showed extreme low activity with the k cat value below 1 min -1 , which would limit its application in biofuel production. To identify the activity related key residues of cADO is urgently required. The amino acid residues which might affect cADO activity were identified based on the crystal structures and sequence alignment of cADOs, including the residues close to the di-iron center (Tyr39, Arg62, Gln110, Tyr122, Asp143 of cADO-1593), the protein surface (Trp 178 of cADO-1593), and those involved in two important hydrogen bonds (Gln49, Asn123 of cADO-1593, and Asp49, Asn123 of cADO-sll0208) and in the oligopeptide whose conformation changed in the absence of the di-iron center (Leu146, Asn149, Phe150 of cADO-1593, and Thr146, Leu148, Tyr150 of cADO-sll0208). The variants of cADO-1593 from Synechococcus elongatus PCC7942 and cADO-sll0208 from Synechocystis sp. PCC6803 were constructed, overexpressed, purified and kinetically characterized. The k cat values of L146T, Q49H/N123H/F150Y and W178R of cADO-1593 and L148R of cADO-sll0208 were increased by more than two-fold, whereas that of R62A dropped by 91.1%. N123H, Y39F and D143A of cADO-1593, and Y150F of cADO-sll0208 reduced activities by ≤ 20%. Some important amino acids, which exerted some effects on cADO activity, were identified. Several enzyme variants exhibited greatly reduced activity, while the k cat values of several mutants are more than two-fold higher than the wild type. This study presents the report on the relationship between amino acid residues and enzyme activity of cADOs, and the information will provide a guide for enhancement of cADO activity through protein engineering.

  1. Quantitative structure-activity relationship modeling on in vitro endocrine effects and metabolic stability involving 26 selected brominated flame retardants

    NARCIS (Netherlands)

    Harju, M.; Hamers, T.; Kamstra, J.H.; Sonneveld, E.; Boon, J.P.

    2007-01-01

    In this work, quantitative structure-activity relationships (QSARs) were developed to aid human and environmental risk assessment processes for brominated flame retardants (BFRs). Brominated flame retardants, such as the high-production-volume chemicals polybrominated diphenyl ethers (PBDEs),

  2. The relationship between skeletal muscle mitochondrial citrate synthase activity and whole body oxygen uptake adaptations in response to exercise training

    DEFF Research Database (Denmark)

    Vigelsø, Andreas; Andersen, Nynne B; Dela, Flemming

    2014-01-01

    Citrate synthase (CS) activity is a validated biomarker for mitochondrial density in skeletal muscle. CS activity is also used as a biochemical marker of the skeletal muscle oxidative adaptation to a training intervention, and a relationship between changes in whole body aerobic capacity and chan......Citrate synthase (CS) activity is a validated biomarker for mitochondrial density in skeletal muscle. CS activity is also used as a biochemical marker of the skeletal muscle oxidative adaptation to a training intervention, and a relationship between changes in whole body aerobic capacity...... and changes in CS activity is often assumed. However, this relationship and absolute values of CS and maximal oxygen uptake (V.O2max) has never been assessed across different studies. A systematic PubMed search on literature published from 1983 to 2013 was performed. The search profile included: citrate...... and CS activity. 70 publications with 97 intervention groups were included. There was a positive (r = 0.45) correlation (P

  3. Structure-activity relationship of a u-type antimicrobial microemulsion system.

    Directory of Open Access Journals (Sweden)

    Hui Zhang

    Full Text Available The structure-activity relationship of a U-type antimicrobial microemulsion system containing glycerol monolaurate and ethanol at a 1∶1 mass ratio as oil phase and Tween 20 as surfactant were investigated along a water dilution line at a ratio of 80∶20 mass% surfactant/oil phase, based on a pseudo-ternary phase diagram. The differential scanning calorimetry results showed that in the region of up to 33% water, all water molecules are confined to the hydrophilic core of the reverse micelles, leading to the formation of w/o microemulsion. As the water content increases, the water gains mobility, and transforms into bicontinuous in the region of 33-39% water, and finally the microemulsion become o/w in the region of above 39% water. The microstructure characterization was confirmed by the dynamic light scattering measurements and freeze-fracture transmission electron microscope observation. The antimicrobial activity assay using kinetics of killing analysis demonstrated that the microemulsions in w/o regions exhibited relatively high antimicrobial activity against Escherichia coli and Staphylococcus aureus due to the antimicrobial oil phase as the continuous phase, while the antimicrobial activity started to decrease when the microemulsions entered the bicontinuous region, and decreased rapidly as the water content increased in the o/w region, as a result of the dilution of antimicrobial oil droplets in the aqueous continuous phase.

  4. The Sso7d protein of Sulfolobus solfataricus: in vitro relationship among different activities

    Directory of Open Access Journals (Sweden)

    Annamaria Guagliardi

    2002-01-01

    Full Text Available The physiological role of the nonspecific DNA-binding protein Sso7d from the crenarchaeon Sulfolobus solfataricus is unknown. In vitro studies have shown that Sso7d promotes annealing of complementary DNA strands (Guagliardi et al. 1997, induces negative supercoiling (Lopez-Garcia et al. 1998, and chaperones the disassembly and renaturation of protein aggregates in an ATP hydrolysis-dependent manner (Guagliardi et al. 2000. In this study, we examined the relationships among the binding of Sso7d to double-stranded DNA, its interaction with protein aggregates, and its ATPase activity. Experiments with 1-anilinonaphthalene-8-sulfonic acid as probe demonstrated that exposed hydrophobic surfaces in Sso7d are responsible for interactions with protein aggregates and double-stranded DNA, whereas the site of ATPase activity has a non-hydrophobic character. The interactions of Sso7d with double-stranded DNA and with protein aggregates are mutually exclusive events, suggesting that the disassembly activity and the DNA-related activities of Sso7d may be competitive in vivo. In contrast, the hydrolysis of ATP by Sso7d is independent of the binding of Sso7d to double-stranded DNA or protein aggregates.

  5. Structure–Activity Relationship of Xanthones as Inhibitors of Xanthine Oxidase

    Directory of Open Access Journals (Sweden)

    Ling-Yun Zhou

    2018-02-01

    Full Text Available Polygala plants contain a large number of xanthones with good physiological activities. In our previous work, 18 xanthones were isolated from Polygala crotalarioides. Extented study of the chemical composition of the other species Polygala sibirica led to the separation of two new xanthones—3-hydroxy-1,2,6,7,8-pentamethoxy xanthone (A and 6-O-β-d-glucopyranosyl-1,7-dimethoxy xanthone (C—together with 14 known xanthones. Among them, some xanthones have a certain xanthine oxidase (XO inhibitory activity. Furthemore, 14 xanthones as XO inhibitors were selected to develop three-dimensional quantitative structure–activity relationship (3D-QSAR using comparative molecular field analysis (CoMFA and comparative molecular similarity indices analysis (CoMSIA models. The CoMFA model predicted a q2 value of 0.613 and an r2 value of 0.997. The best CoMSIA model predicted a q2 value of 0.608 and an r2 value of 0.997 based on a combination of steric, electrostatic, and hydrophobic effects. The analysis of the contour maps from each model provided insight into the structural requirements for the development of more active XO inhibitors.

  6. Cytotoxic constituents from Brazilian red propolis and their structure-activity relationship.

    Science.gov (United States)

    Li, Feng; Awale, Suresh; Tezuka, Yasuhiro; Kadota, Shigetoshi

    2008-05-15

    Several classes of flavonoids [flavanoids (1-10), flavonol (11), isoflavones (12-18), isoflavanones (19-22), isoflavans (23-26), chalcones (27-30), auronol (31), pterocarpans (32-37), 2-arylbenzofuran (38), and neoflavonoid (39)] and lignans (40-42) isolated from the MeOH extract of Brazilian red propolis were investigated for their cytotoxic activity against a panel of six different cancer cell lines including murine colon 26-L5 carcinoma, murine B16-BL6 melanoma, murine Lewis lung carcinoma, human lung A549 adenocarcinoma, human cervix HeLa adenocarcinoma, and human HT-1080 fibrosarcoma cell lines. Based on the observed results, structure-activity relationships were discussed. Among the tested compounds, 7-hydroxy-6-methoxyflavanone (3) exhibited the most potent activity against B16-BL6 (IC(50), 6.66microM), LLC (IC(50), 9.29microM), A549 (IC(50), 8.63microM), and HT-1080 (IC(50), 7.94microM) cancer cell lines, and mucronulatol (26) against LLC (IC(50), 8.38microM) and A549 (IC(50), 9.9microM) cancer cell lines. These activity data were comparable to those of the clinically used anticancer drugs, 5-fluorouracil and doxorubicin, against the tested cell lines, suggesting that 3 and 26 are the good candidates for future anticancer drug development.

  7. The Acute Relationships Between Affect, Physical Feeling States, and Physical Activity in Daily Life: A Review of Current Evidence

    OpenAIRE

    Liao, Yue; Shonkoff, Eleanor T.; Dunton, Genevieve F.

    2015-01-01

    Until recently, most studies investigating the acute relationships between affective and physical feeling states and physical activity were conducted in controlled laboratory settings, whose results might not translate well to everyday life. This review was among the first attempts to synthesize current evidence on the acute (e.g., within a few hours) relationships between affective and physical feeling states and physical activity from studies conducted in free-living, naturalistic settings ...

  8. Synthesis and Structure-Activity Relationships of a Series of Aporphine Derivatives with Antiarrhythmic Activities and Acute Toxicity

    Directory of Open Access Journals (Sweden)

    Hui Wang

    2016-11-01

    Full Text Available Some aporphine alkaloids, such as crebanine, were found to present arrhythmic activity and also higher toxicity. A series of derivatives were synthesized by using three kinds of aporphine alkaloids (crebanine, isocorydine, and stephanine as lead compounds. Chemical methods, including ring-opening reaction, bromination, methylation, acetylation, quaternization, and dehydrogenation, were adopted. Nineteen target derivatives were evaluated for their antiarrhythmic potential in the mouse model of ventricular fibrillation (VF, induced by CHCl3, and five of the derivatives were investigated further in the rat model of arrhythmia, induced by BaCl2. Meanwhile, preliminary structure-activity/toxicity relationship analyses were carried out. Significantly, N-acetamidesecocrebanine (1d, three bromo-substituted products of crebanine (2a, 2b, 2c, N-methylcrebanine (2d, and dehydrostephanine (4a displayed antiarrhythmic effects in the CHCl3-induced model. Among them, 7.5 mg/kg of 2b was able to significantly reduce the incidence of VF induced by CHCl3 (p < 0.05, increase the number of rats that resumed sinus rhythm from arrhythmia, induced by BaCl2 (p < 0.01, and the number of rats that maintained sinus rhythm for more than 20 min (p < 0.01. Therefore, 2b showed remarkably higher antiarrhythmic activity and a lower toxicity (LD50 = 59.62 mg/kg, mice, simultaneously, indicating that 2b could be considered as a promising candidate in the treatment of arrhythmia. Structural-activity analysis suggested that variationsin antiarrhythmic efficacy and toxicity of aporphines were related to the C-1,C-2-methylenedioxy group on ring A, restricted ring B structural conformation, N-quaternization of ring B, levoduction of 6a in ring C, and the 8-, 9-, 10-methoxy groups on ring D on the skeleton.

  9. Masturbation and its relationship to sexual activities of young males in Korean military service.

    Science.gov (United States)

    Choi, Y J; Lee, W H; Rha, K H; Xin, Z C; Choi, Y D; Choi, H K

    2000-04-01

    This study examined the masturbatory experiences and other sexual activities of young Korean males in military service. The actual status of masturbation and its relationship to sexual activity questionnaire. A total of 1,212 young males among military personnel in Korea were interviewed with sexuality questionnaires on masturbation, sexual intercourse and personal characteristics. We divided these subjects into four groups according to the age of initiation of masturbation and analyzed the relationship between masturbation and other sexual activities. The mean age of subjects was 22.03 +/- 1.22 (19-27) years. The percentage of men who reported ever having masturbated was 98.1% (1189/1212) and the average age of initiation of masturbation was 14.26 +/- 1.66 years. So we divided 1,212 males into four groups on the basis of the average age below and above one standard deviation. Overall, 67.7% (821/1212) had experienced sexual intercourse, and significantly, the earlier the initiation age of masturbation, the higher the coitus rate in each group (p masturbation were closely linked to the initiation age of masturbation, respectively (p masturbation was earlier. Coital incidence in this study was 67.7% for young males in Korean military service, and 21.5% of them had their first sexual intercourse with prostitutes. Prostitution still plays an important role in the sexual lives of males in Korea. The incidence of STD was over 10% and homosexual manifestation was seen in 1.07% of subjects. Thus a proper and sound sex education at school during childhood is needed in Korea. A large scale survey of sexual behavior in various populations is essential for the improvement of correct sexual concepts.

  10. Relationships between Paraspinal Muscle Activity and Lumbar Inter-Vertebral Range of Motion

    Directory of Open Access Journals (Sweden)

    Alister du Rose

    2016-01-01

    Full Text Available Control of the lumbar spine requires contributions from both the active and passive sub-systems. Identifying interactions between these systems may provide insight into the mechanisms of low back pain. However, as a first step it is important to investigate what is normal. The purpose of this study was to explore the relationships between the lumbar inter-vertebral range of motion and paraspinal muscle activity during weight-bearing flexion in healthy controls using quantitative fluoroscopy (QF and surface electromyography (sEMG. Contemporaneous lumbar sEMG and QF motion sequences were recorded during controlled active flexion of 60° using electrodes placed over Longissimus thoracis pars thoracis (TES, Longissimus thoracis pars lumborum (LES, and Multifidus (LMU. Normalised root mean square (RMS sEMG amplitude data were averaged over five epochs, and the change in amplitude between epochs was calculated. The sEMG ratios of LMU/LES LMU/TES and LES/TES were also determined. QF was used to measure the maximum inter-vertebral range of motion from L2-S1, and correlation coefficients were calculated between sEMG amplitude variables and these measurements. Intra- and inter-session sEMG amplitude repeatability was also assessed for all three paraspinal muscles. The sEMG amplitude measurements were highly repeatable, and sEMG amplitude changes correlated significantly with L4-5 and L5-S1 IV-RoMmax (r = −0.47 to 0.59. The sEMG amplitude ratio of LES/TES also correlated with L4-L5 IV-RoMmax (r = −0.53. The relationships found may be important when considering rehabilitation for low back pain.

  11. Relationships between Paraspinal Muscle Activity and Lumbar Inter-Vertebral Range of Motion.

    Science.gov (United States)

    du Rose, Alister; Breen, Alan

    2016-01-05

    Control of the lumbar spine requires contributions from both the active and passive sub-systems. Identifying interactions between these systems may provide insight into the mechanisms of low back pain. However, as a first step it is important to investigate what is normal. The purpose of this study was to explore the relationships between the lumbar inter-vertebral range of motion and paraspinal muscle activity during weight-bearing flexion in healthy controls using quantitative fluoroscopy (QF) and surface electromyography (sEMG). Contemporaneous lumbar sEMG and QF motion sequences were recorded during controlled active flexion of 60° using electrodes placed over Longissimus thoracis pars thoracis (TES), Longissimus thoracis pars lumborum (LES), and Multifidus (LMU). Normalised root mean square (RMS) sEMG amplitude data were averaged over five epochs, and the change in amplitude between epochs was calculated. The sEMG ratios of LMU/LES LMU/TES and LES/TES were also determined. QF was used to measure the maximum inter-vertebral range of motion from L2-S1, and correlation coefficients were calculated between sEMG amplitude variables and these measurements. Intra- and inter-session sEMG amplitude repeatability was also assessed for all three paraspinal muscles. The sEMG amplitude measurements were highly repeatable, and sEMG amplitude changes correlated significantly with L4-5 and L5-S1 IV-RoMmax (r = -0.47 to 0.59). The sEMG amplitude ratio of LES/TES also correlated with L4-L5 IV-RoMmax (r = -0.53). The relationships found may be important when considering rehabilitation for low back pain.

  12. Relationship between the latest activity of mare volcanism and topographic features of the Moon

    Science.gov (United States)

    Kato, Shinsuke; Morota, Tomokatsu; Yamaguchi, Yasushi; Watanabe, Sei-ichiro; Otake, Hisashi; Ohtake, Makiko

    2016-04-01

    Lunar mare basalts provide insights into compositions and thermal history of lunar mantle. According to crater counting analysis with remote sensing data, the model ages of mare basalt units indicate a second peak of magma activity at the end of mare volcanism (~2 Ga), and the latest eruptions were limited in the Procellarum KREEP Terrane (PKT), which has high abundances of heat-producing elements. In order to understand the mechanism for causing the second peak and its magma source, we examined the correlation between the titanium contents and eruption ages of mare basalt units using compositional and chronological data updated by SELENE/Kaguya. Although no systematic relationship is observed globally, a rapid increase in mean titanium (Ti) content occurred at 2.3 Ga in the PKT, suggesting that the magma source of mare basalts changed at that time. The high-Ti basaltic eruption, which occurred at the late stage of mare volcanism, can be correlated with the second peak of volcanic activity at ~2 Ga. The latest volcanic activity can be explained by a high-Ti hot plume originated from the core-mantle boundary. If the hot plume was occurred, the topographic features formed by the hot plume may be remained. We calculated the difference between topography and selenoid and found the circular feature like a plateau in the center of the PKT, which scale is ~1000 km horizontal and ~500 m vertical. We investigated the timing of ridge formation in the PKT by using stratigraphic relationship between mare basalts and ridges. The ridges were formed before and after the high-Ti basaltic eruptions and seem to be along with the plateau. These results suggest that the plateau formation is connected with the high-Ti basaltic eruptions.

  13. Relationship between physical activity and plasma fibrinogen concentrations in adults without chronic diseases.

    Directory of Open Access Journals (Sweden)

    Manuel A Gomez-Marcos

    Full Text Available To analyze the relationship between regular physical activity, as assessed by accelerometer and 7-day physical activity recall (PAR, and plasma fibrinogen concentrations.A cross-sectional study in a previously established cohort of healthy subjects was performed. This study analyzed 1284 subjects who were included in the EVIDENT study (mean age 55.0±13.6 years; 60.90% women. Fibrinogen concentrations were measured in blood plasma. Physical activity was assessed with a 7-day PAR (metabolic equivalents (METs/hour/week and GT3X ActiGraph accelerometer (counts/minute for 7 days.Physical exercise, which was evaluated with both an accelerometer (Median: 237.28 counts/minute and 7-day PAR (Median: 8 METs/hour/week. Physical activity was negatively correlated with plasma fibrinogen concentrations, which was evaluated by counts/min (r = -0.100; p<0.001 and METs/hour/week (r = -0.162; p<0.001. In a multiple linear regression analysis, fibrinogen concentrations of the subjects who performed more physical activity (third tertile of count/minute and METs/hour/week respect to subjects who performed less (first tertile, maintained statistical significance after adjustments for age and others confounders (β = -0.03; p = 0.046 and β = -0.06; p<0.001, respectively.Physical activity, as assessed by accelerometer and 7-day PAR, was negatively associated with plasma fibrinogen concentrations. This relation is maintained in subjects who performed more exercise even after adjusting for age and other confounders.

  14. The relationship between skeletal muscle mitochondrial citrate synthase activity and whole body oxygen uptake adaptations in response to exercise training

    DEFF Research Database (Denmark)

    Vigelsø Hansen, Andreas; Andersen, Nynne Bjerre; Dela, Flemming

    2014-01-01

    Citrate synthase (CS) activity is a validated biomarker for mitochondrial density in skeletal muscle. CS activity is also used as a biochemical marker of the skeletal muscle oxidative adaptation to a training intervention, and a relationship between changes in whole body aerobic capacity and chan......Citrate synthase (CS) activity is a validated biomarker for mitochondrial density in skeletal muscle. CS activity is also used as a biochemical marker of the skeletal muscle oxidative adaptation to a training intervention, and a relationship between changes in whole body aerobic capacity...

  15. Objective vs. self-reported physical activity and sedentary time: effects of measurement method on relationships with risk biomarkers.

    Directory of Open Access Journals (Sweden)

    Carlos A Celis-Morales

    Full Text Available PURPOSE: Imprecise measurement of physical activity variables might attenuate estimates of the beneficial effects of activity on health-related outcomes. We aimed to compare the cardiometabolic risk factor dose-response relationships for physical activity and sedentary behaviour between accelerometer- and questionnaire-based activity measures. METHODS: Physical activity and sedentary behaviour were assessed in 317 adults by 7-day accelerometry and International Physical Activity Questionnaire (IPAQ. Fasting blood was taken to determine insulin, glucose, triglyceride and total, LDL and HDL cholesterol concentrations and homeostasis model-estimated insulin resistance (HOMA(IR. Waist circumference, BMI, body fat percentage and blood pressure were also measured. RESULTS: For both accelerometer-derived sedentary time (50% lower for the IPAQ-reported compared to the accelerometer-derived measure (p<0.0001 for both interactions. The relationships for moderate-to-vigorous physical activity (MVPA and risk factors were less strong than those observed for sedentary behaviours, but significant negative relationships were observed for both accelerometer and IPAQ MVPA measures with glucose, and insulin and HOMA(IR values (all p<0.05. For accelerometer-derived MVPA only, additional negative relationships were seen with triglyceride, total cholesterol and LDL cholesterol concentrations, BMI, waist circumference and percentage body fat, and a positive relationship was evident with HDL cholesterol (p = 0.0002. Regression coefficients for HOMA(IR, insulin and triglyceride were 43-50% lower for the IPAQ-reported compared to the accelerometer-derived MVPA measure (all p≤0.01. CONCLUSION: Using the IPAQ to determine sitting time and MVPA reveals some, but not all, relationships between these activity measures and metabolic and vascular disease risk factors. Using this self-report method to quantify activity can therefore underestimate the strength of some

  16. Structure-activity relationships of mononuclear metal-thiosemicarbazone complexes endowed with potent antiplasmodial and antiamoebic activities.

    Science.gov (United States)

    Bahl, Deepa; Athar, Fareeda; Soares, Milena Botelho Pereira; de Sá, Matheus Santos; Moreira, Diogo Rodrigo Magalhães; Srivastava, Rajendra Mohan; Leite, Ana Cristina Lima; Azam, Amir

    2010-09-15

    A useful concept for the rational design of antiparasitic drug candidates is the complexation of bioactive ligands with transition metals. In view of this, an investigation was conducted into a new set of metal complexes as potential antiplasmodium and antiamoebic agents, in order to examine the importance of metallic atoms, as well as the kind of sphere of co-ordination, in these biological properties. Four functionalized furyl-thiosemicarbazones (NT1-4) treated with divalent metals (Cu, Co, Pt, and Pd) to form the mononuclear metallic complexes of formula [M(L)2Cl2] or [M(L)Cl2] were examined. The pharmacological characterization, including assays against Plasmodium falciparum and Entamoeba histolytica, cytotoxicity to mammalian cells, and interaction with pBR 322 plasmid DNA was performed. Structure-activity relationship data revealed that the metallic complexation plays an essential role in antiprotozoal activity, rather than the simple presence of the ligand or metal alone. Important steps towards identification of novel antiplasmodium (NT1Cu, IC50 of 4.6 microM) and antiamoebic (NT2Pd, IC50 of 0.6 microM) drug prototypes were achieved. Of particular relevance to this work, these prototypes were able to reduce the proliferation of these parasites at concentrations that are not cytotoxic to mammalian cells. Copyright (c) 2010. Published by Elsevier Ltd.

  17. Structural Characterization and Evaluation of the Antioxidant Activity of Phenolic Compounds from Astragalus taipaishanensis and Their Structure-Activity Relationship

    Science.gov (United States)

    Pu, Wenjun; Wang, Dongmei; Zhou, Dan

    2015-09-01

    Eight phenolic compounds were isolated using bio-guided isolation and purified from the roots of Astragalus taipaishanensis Y. C. Ho et S. B. Ho (A. taipaishanensis) for the first time. Their structures were elucidated by ESI-MS, HR-ESI-MS, 1D-NMR and 2D-NMR as 7,2‧-dihydroxy-3‧,4‧-dimethoxy isoflavan (1), formononetin (2), isoliquiritigenin (3), quercetin (4), kaempferol (5), ononin (6), p-hydroxybenzoic acid (7) and vanillic acid (8). Six flavonoids (compounds 1-6) exhibited stronger antioxidant activities (determined by DPPH, ABTS, FRAP and lipid peroxidation inhibition assays) than those of BHA and TBHQ and also demonstrated noticeable protective effects (particularly quercetin and kaempferol) on Escherichia coli under oxidative stress. Additionally, the chemical constituents compared with those of Astragalus membranaceus and the structure-activity relationship of the isolated compounds were both analyzed. The results clearly demonstrated that A. taipaishanensis has the potential to be selected as an alternative medicinal and food plant that can be utilized in health food products, functional tea and pharmaceutical products.

  18. Does Pedestrian Danger Mediate the Relationship between Local Walkability and Active Travel to Work?

    Directory of Open Access Journals (Sweden)

    Sandy J Slater

    2016-05-01

    associated with all four outcomes at the p<0.01 level. Results showed that the significant positive relationship between local walkability and the four active transport outcome measures was partially mediated by the PDI. We found no association between traffic calming, the PDI, and the active transport outcomes.Conclusion: County-level walkability is associated with active travel, and this association is partially mediated by an index of pedestrian safety.

  19. Does physical activity influence the relationship between low back pain and obesity?

    Science.gov (United States)

    Smuck, Matthew; Kao, Ming-Chih J; Brar, Nikhraj; Martinez-Ith, Agnes; Choi, Jongwoo; Tomkins-Lane, Christy C

    2014-02-01

    Evidence supporting an association between obesity and low back pain (LBP) continues to grow; yet little is known about the cause and effect of this relationship. Even less is known about the mechanisms linking the two. Physical activity is a logical suspect, but no study has demonstrated its role. This study was designed to examine the interrelationship between physical activity, obesity, and LBP. The specific aims were to determine if obesity is a risk factor for LBP in the U.S. population, measure the strength of any observed association, and evaluate the role of physical activity in modulating this association. A cross-sectional U.S. population-based study. A cohort of 6,796 adults from the 2003-2004 National Health and Nutrition Examination Survey. Demographic information, an in-depth health questionnaire, physical examination details, and 7-day free-living physical activity monitoring using accelerometry (ActiGraph AM-7164; ActiGraph, Pensacola, FL, USA). LBP status was determined by questionnaire response. Body mass index (BMI) was calculated during physical examination and divided here into four groups (normal weight physical activity were computed based on intensity cutoffs, percentile intensities, and bout. Demographics, social history, and comorbid health conditions were used to build adjusted weighted logistic regression models constructed using Akaike Information Criterion. All displayed estimates are significant at level Physical activity also modulates these risks. In the overall model, the best physical activity predictors of LBP are in the moderate and high intensity ranges with small effects (odds ratio 0.98 and 0.996 per standard deviation increase, respectively). When broken down by BMI, time spent in sedentary and moderate activity ranges demonstrate more robust influences on LBP status in the overweight, obese, and ultraobese groups. Increased BMI is a risk factor for back pain in Americans. More important, the role of physical activity in

  20. Sulphate respiration from hydrogen in Desulfovibrio bacteria: a structural biology overview.

    Science.gov (United States)

    Matias, Pedro M; Pereira, Inês A C; Soares, Cláudio M; Carrondo, Maria Arménia

    2005-11-01

    Sulphate-reducing organisms are widespread in anaerobic enviroments, including the gastrointestinal tract of man and other animals. The study of these bacteria has attracted much attention over the years, due also to the fact that they can have important implications in industry (in biocorrosion and souring of oil and gas deposits), health (in inflamatory bowel diseases) and the environment (bioremediation). The characterization of the various components of the electron transport chain associated with the hydrogen metabolism in Desulfovibrio has generated a large and comprehensive list of studies. This review summarizes the more relevant aspects of the current information available on the structural data of various molecules associated with hydrogen metabolism, namely hydrogenases and cytochromes. The transmembrane redox complexes known to date are also described and discussed. Redox-Bohr and cooperativity effects, observed in a few cytochromes, and believed to be important for their functional role, are discussed. Kinetic studies performed with these redox proteins, showing clues to their functional inter-relationship, are also addressed. These provide the groundwork for the application of a variety of molecular modelling approaches to understanding electron transfer and protein interactions among redox partners, leading to the characterization of several transient periplasmic complexes. In contrast to the detailed understanding of the periplasmic hydrogen oxidation process, very little is known about the cytoplasmic side of the respiratory electron transfer chain, in terms of molecular components (with exception of the terminal reductases), their structure and the protein-protein interactions involved in sulphate reduction. Therefore, a thorough understanding of the sulphate respiratory chain in Desulfovibrio remains a challenging task.

  1. Toxicity of ionic liquids: Database and prediction via quantitative structure–activity relationship method

    International Nuclear Information System (INIS)

    Zhao, Yongsheng; Zhao, Jihong; Huang, Ying; Zhou, Qing; Zhang, Xiangping; Zhang, Suojiang

    2014-01-01

    Highlights: • A comprehensive database on toxicity of ionic liquids (ILs) was established. • Relationship between structure and toxicity of IL has been analyzed qualitatively. • Two new QSAR models were developed for predicting toxicity of ILs to IPC-81. • Accuracy of proposed nonlinear SVM model is much higher than the linear MLR model. • The established models can be explored in designing novel green agents. - Abstract: A comprehensive database on toxicity of ionic liquids (ILs) is established. The database includes over 4000 pieces of data. Based on the database, the relationship between IL's structure and its toxicity has been analyzed qualitatively. Furthermore, Quantitative Structure–Activity relationships (QSAR) model is conducted to predict the toxicities (EC 50 values) of various ILs toward the Leukemia rat cell line IPC-81. Four parameters selected by the heuristic method (HM) are used to perform the studies of multiple linear regression (MLR) and support vector machine (SVM). The squared correlation coefficient (R 2 ) and the root mean square error (RMSE) of training sets by two QSAR models are 0.918 and 0.959, 0.258 and 0.179, respectively. The prediction R 2 and RMSE of QSAR test sets by MLR model are 0.892 and 0.329, by SVM model are 0.958 and 0.234, respectively. The nonlinear model developed by SVM algorithm is much outperformed MLR, which indicates that SVM model is more reliable in the prediction of toxicity of ILs. This study shows that increasing the relative number of O atoms of molecules leads to decrease in the toxicity of ILs

  2. Physical Activity and Motor Competence Present a Positive Reciprocal Longitudinal Relationship Across Childhood and Early Adolescence.

    Science.gov (United States)

    Lima, Rodrigo A; Pfeiffer, Karin; Larsen, Lisbeth R; Bugge, Anna; Moller, Niels C; Anderson, Lars B; Stodden, David F

    2017-06-01

    The current study evaluated the reciprocal longitudinal relationship between physical activity (PA) and motor competence (MC) and the potential mediation of cardiorespiratory endurance across 7 years. This was a 7-year longitudinal study, the Copenhagen School Child Intervention Study (CoSCIS), with 3 measuring points [mean ages (in years) and respective sample size: 6.75 ± 0.37, n = 696; 9.59 ± 1.07, n = 617; 13.35 ± 0.34, n = 513]. PA was assessed using accelerometers. MC was evaluated by the Körperkoordinationstest für Kinder (KTK) test battery. Cardiorespiratory fitness (VO 2 peak) was evaluated using a continuous running protocol until exhaustion. Structural equation modeling was performed to evaluate the longitudinal associations. Vigorous PA (VPA) and MC presented reciprocal longitudinal association during the 7-year follow-up (VPA → MC; β = 0.18; 95% CI: 0.10, 0.26; MC → VPA; β = 0.14; 95% CI: 0.08, 0.21). In addition, VO 2 peak mediated the relationship in both directions (VPA → MC; β = 0.09; 95% CI: 0.06, 0.12; MC → VPA; β = 0.06; 95% CI: 0.03, 0.09). PA and MC presented a positive reciprocal relationship across childhood through early adolescence and VO 2 peak mediated the association in both directions. Interventions targeting to increase PA in children and adolescents should also address the development of MC skills because of the clear positive feedback loop between PA and MC.

  3. Leisure time physical activity and mortality: a detailed pooled analysis of the dose-response relationship.

    Science.gov (United States)

    Arem, Hannah; Moore, Steven C; Patel, Alpa; Hartge, Patricia; Berrington de Gonzalez, Amy; Visvanathan, Kala; Campbell, Peter T; Freedman, Michal; Weiderpass, Elisabete; Adami, Hans Olov; Linet, Martha S; Lee, I-Min; Matthews, Charles E

    2015-06-01

    , 0.69 [95% CI, 0.59-0.78]). A similar dose-response relationship was observed for mortality due to cardiovascular disease and to cancer. Meeting the 2008 Physical Activity Guidelines for Americans minimum by either moderate- or vigorous-intensity activities was associated with nearly the maximum longevity benefit. We observed a benefit threshold at approximately 3 to 5 times the recommended leisure time physical activity minimum and no excess risk at 10 or more times the minimum. In regard to mortality, health care professionals should encourage inactive adults to perform leisure time physical activity and do not need to discourage adults who already participate in high-activity levels.

  4. Relationship between volition, physical activity and weight loss maintenance: Study rationale, design, methods and baseline characteristics.

    Science.gov (United States)

    Dandanell, Sune; Elbe, Anne-Marie; Pfister, Gertrud; Elsborg, Peter; W Helge, Jørn

    2017-05-01

    To investigate the relationship between volition, physical activity and weight loss maintenance. We recruited 84 sedentary (maximal oxygen uptake: 25 ± 5 ml/min), overweight and obese (Body mass index (BMI) 38 ± 7 m/h 2 , fat 44 ± 7 %) women ( n = 55) and men ( n = 29) for an interdisciplinary prospective study with follow-up. The change in lifestyle and weight loss is promoted via a 3-month intensive lifestyle intervention at a private health school. The intervention consists of supervised training (1-3 hours/day), a healthy hypo-caloric diet (-500 to -700 kCal/day) and education in healthy lifestyle in classes/groups. The participants' body weight and composition (Dual Energy X-ray absorptiometry), volitional skills (questionnaire), physical activity level (heart rate accelerometer/questionnaire) and maximal oxygen uptake (indirect calorimetry) are to be monitored before, after, and 3 and 12 months after the intervention. At the 12-month follow-up, three different groups will be established: Clinical weight loss maintenance (> 10% weight loss from baseline), moderate weight loss maintenance (1-10% weight loss) and no weight loss (or weight regain). A linear mixed model analysis will be used to compare levels of volitional skills, physical activity and maximal oxygen uptake over time, between the three groups. Correlational analyses will be used to investigate possible associations between volition, maximal oxygen uptake, physical activity level and weight loss maintenance. If specific volitional skills are identified as predictors of adherence to physical activity and success in clinical weight loss maintenance, these can be trained in future intensive lifestyle interventions in order to optimize the success rate.

  5. Pentosidine in synovial fluid in osteoarthritis and rheumatoid arthritis: relationship with disease activity in rheumatoid arthritis.

    Science.gov (United States)

    Chen, J R; Takahashi, M; Suzuki, M; Kushida, K; Miyamoto, S; Inoue, T

    1998-12-01

    Pentosidine is an advanced glycation endproduct formed by glycosylation and oxidation. Our aim was to develop a means to measure pentosidine in synovial fluid (SF), and to compare its concentration in SF in patients with osteoarthritis (OA) and rheumatoid arthritis (RA), and to investigate the relationship between its concentration in SF and the disease activity of RA. SF was collected from knee joints in 31 patients with RA and 40 with OA, who had hydrarthrosis. One patient with RA and 7 with OA who had the complication of diabetes mellitus or chronic renal failure made up the DM/CRF group, and the remaining patients made up the RA group (n = 30) and the OA group (n = 33). Pentosidine was measured by the direct HPLC method with column switching after hydrolysis of SF. Pentosidine was detected in all SF and was greater in RA (83.9 +/- 46.0 nmol/l, mean +/- SD) than in OA (40.1 +/- 19.6 nmol/l). Three DM/CRF patients undergoing hemodialysis had markedly high pentosidine levels (482.5 +/- 280.8 nmol/l). There was a significant correlation between pentosidine and C-reactive protein (CRP), erythrocyte sedimentation rate, and Lansbury Index (p Patients with RA were divided into high and low activity groups according to the CRP and Lansbury Index. Pentosidine was significantly higher in the high activity group (CRP > or = 2.0 mg/dl and Lansbury Index > or = 50%) than in the low activity group (CRP < 2.0 and/or Lansbury Index < 50) (100.9 +/- 42.8 vs 58.5 +/- 39.6 nmol/; p = 0.0013). Pentosidine in synovial fluid was higher in RA than in OA. Pentosidine levels in SF were related to the disease activity in RA.

  6. Relationships between structure and activity of carbon as a multifunctional support for electrocatalysts.

    Science.gov (United States)

    Stevanović, Sanja I; Panić, Vladimir V; Dekanski, Aleksandar B; Tripković, Amalija V; Jovanović, Vladislava M

    2012-07-14

    We report on new insights into the relationships between structure and activity of glassy carbon (GC), as a model material for electrocatalyst support, during its anodization in acid solution. Our investigation strongly confirms the role of CFGs in promotion of Pt activity by the "spill-over" effect related to CO(ads) for methanol electrooxidation (MEO) on a carbon-supported Pt catalyst. Combined analysis of voltammetric and impedance behaviour as well as changes in GC surface morphology induced by intensification of anodizing conditions reveal an intrinsic influence of the carbon functionalization and the structure of a graphene oxide (GO) layer on the electrical and electrocatalytic properties of activated GC. Although GO continuously grows during anodization, it structurally changes from being a graphite inter-layer within graphite ribbons toward a continuous GO surface layer that deteriorates the native structure of GC. As a consequence of the increased distance between GO-spaced graphite layers, the GC conductivity decreases until the case of profound GO exfoliation under drastic anodizing conditions. This exposes the native, yet abundantly functionalized, GC texture. While GC capacitance continuously increases with intensification of anodizing conditions, the surface nano-roughness and GO resistance reach the highest values at modest anodizing conditions, and then decrease upon drastic anodization due to the onset of GO exfoliation. We found for the first time that the activity of a GC-supported Pt catalyst in MEO, as one of the promising half-reactions in polymer electrolyte fuel cells, strictly follows the changes in GC nano-roughness and GO-induced GC resistance. The highest GC/Pt MEO activity is reached when optimal distance between graphite layers and optimal degree of GC functionalization bring the highest amount of CFGs into intimate contact with the Pt surface. This confirms the promoting role of CFGs in MEO catalysis.

  7. The Relationship between Obesity, Sleep and Physical Activity in Chinese Preschool Children.

    Science.gov (United States)

    Ji, Meimei; Tang, Amber; Zhang, Yefu; Zou, Jiaojiao; Zhou, Guangyu; Deng, Jing; Yang, Lina; Li, Mingzhi; Chen, Jihua; Qin, Hong; Lin, Qian

    2018-03-15

    Pediatric overweight and obesity has become a major public health problem in China. The goal of this study is to understand overweight and obesity in preschool children in Changsha City in the context of their sleep and physical activity. These results offer feasible proposals to reduce levels of overweight and obesity among preschool children. A total of 112 preschoolers aged three to six years old were investigated using multiple stage stratified cluster sampling and simple random sampling. Questionnaires were used to collect general information about children and their families. Body mass index (BMI) was used as an indicator of overweight and obesity. Age- and sex-specific cutoff values for Chinese children and adolescents were used to determine child weight status. Children's sedentary time was reported by caregivers, while physical activity and sleep were recorded using fitness bracelets (Misfit Shine 2). The prevalence of childhood overweight and obesity were 15.2% and 9.8% respectively. Preschool-aged children travelled 11,111 ± 3357 and 10,350 ± 2973 steps per day on weekdays and weekends respectively. The number of daily steps was not statistically different between weekdays and weekends. The amount of time spent daily doing vigorous activity on weekdays and weekends was significantly different, with an average time of 20.5 ± 31.6 min and 10.3 ± 15.3 min respectively ( p = 0.002). Furthermore, 10.7% and 50.9% of children used screens for more than two hours on weekdays and weekends respectively ( p preschool children in this study. Students also demonstrated poor sleep and physical activity habits. Future research is necessary to explore the relationship between sleep, physical activity and weight status for young children in China.

  8. Flavonoids as Vasorelaxant Agents: Synthesis, Biological Evaluation and Quantitative Structure Activities Relationship (QSAR Studies

    Directory of Open Access Journals (Sweden)

    Yongzhou Hu

    2011-09-01

    Full Text Available A series of 2-(2-diethylamino-ethoxychalcone and 6-prenyl(or its isomers-flavanones 10a,b and 11a–g were synthesized and evaluated for their vasorelaxant activities against rat aorta rings pretreated with 1 μM phenylephrine (PE. Several compounds showed potent vasorelaxant activities. Compound 10a (EC50 = 7.6 μM, Emax = 93.1%, the most potent one, would be a promising structural template for development of novel and more efficient vasodilators. Further, 2D-QSAR analysis of compounds 10a,b and 11c-e as well as thirty previously synthesized flavonoids 1-3 and 12-38 using Enhanced Replacement Method-Multiple Linear Regression (ERM-MLR was further performed based on an optimal set of molecular descriptors (H5m, SIC2, DISPe, Mor03u and L3m, leading to a reliable model with good predictive ability (Rtrain2 = 0.839, Qloo2 = 0.733 and Rtest2 = 0.804. The results provide good insights into the structure- activity relationships of the target compounds.

  9. Structure-activity relationships and molecular docking of thirteen synthesized flavonoids as horseradish peroxidase inhibitors.

    Science.gov (United States)

    Mahfoudi, Reguia; Djeridane, Amar; Benarous, Khedidja; Gaydou, Emile M; Yousfi, Mohamed

    2017-10-01

    For the first time, the structure-activity relationships of thirteen synthesized flavonoids have been investigated by evaluating their ability to modulate horseradish peroxidase (HRP) catalytic activity. Indeed, a modified spectrophotometrically method was carried out and optimized using 4-methylcatechol (4-MC) as peroxidase co-substrate. The results show that these flavonoids exhibit a great capacity to inhibit peroxidase with Ki values ranged from 0.14±0.01 to 65±0.04mM. Molecular docking has been achieved using Auto Dock Vina program to discuss the nature of interactions and the mechanism of inhibition. According to the docking results, all the flavonoids have shown great binding affinity to peroxidase. These molecular modeling studies suggested that pyran-4-one cycle acts as an inhibition key for peroxidase. Therefore, potent peroxidase inhibitors are flavonoids with these structural requirements: the presence of the hydroxyl (OH) group in 7, 5 and 4' positions and the absence of the methoxy (O-CH 3 ) group. Apigenin contributed better in HRP inhibitory activity. The present study has shown that the studied flavonoids could be promising HRP inhibitors, which can help in developing new molecules to control thyroid diseases. Copyright © 2017 Elsevier Inc. All rights reserved.

  10. Molecular Descriptors Family on Vertex Cutting: Relationships between Acelazolamide Structures and their Inhibitory Activity

    Directory of Open Access Journals (Sweden)

    Sorana D. BOLBOACĂ

    2009-12-01

    Full Text Available Aim: To investigate the relationship between the structural information of acetazolamides and their inhibitory activity on carbonic anhydrase II. Material and Method: A sample of previously reported acetazolamides was studied. A pool of descriptors was calculated based on matrix representation and vertex cut in order to be included in the multiple linear regression analysis. The best performing model in terms of goodness-of-fit was analysed in order to assess its validity and reliability. The model was compared with previously reported models using a series of information and prediction criteria besides the Steiger’s Z test. Results: A model with a 99.77% determination coefficient proved to be the best performing model. The obtained model proved to have a less than 5% average of the absolute difference between the observed and the estimated inhibitory activity. The information and prediction criteria showed that the obtained model was better than the previously reported models. This conclusion is also sustained by the results of Steiger’s Z test (7.78; p = 3.66·10-15. Conclusion: The inhibitory activity on carbonic anhydrase II of acetazolamides proved to be of geometric and topologic nature and depended on the compounds’ melting point, relative atomic mass and atomic electronegativity.

  11. The relationship between physical activity and work ability - A cross-sectional study of teachers.

    Science.gov (United States)

    Grabara, Małgorzata; Nawrocka, Agnieszka; Powerska-Didkowska, Aneta

    2018-01-01

    To assess relationship between physical activity (PA) and perceived work ability amongst teachers from the Upper Silesia, Poland. The study involved 171 teachers (129 women, 42 men) of primary and secondary schools of the Upper Silesia, Poland. Physical education teachers were excluded from the study. The level of PA was estimated using the International Physical Activity Questionnaire short version, and perceived work ability was estimated using Work Ability Index (WAI). Male teachers had significantly higher levels of vigorous-intensity PA, moderateintensity PA, and total weekly PA than female teachers. The recommendations of the World Health Organization (WHO) met 46% of studied women and 74% of men. Work ability did not differ between male and female teachers. Work ability was related to age, body mass index (BMI), and PA (vigorous-intensity PA, moderate-intensity PA, total weekly PA). The female teachers with excellent or good WAI had significantly higher levels of vigorous-intensity PA, moderate-intensity PA and total weekly PA than female teachers with moderate or poor WAI. The teachers involving in high or moderate intensity PA could improve their work ability. Further studies should focus on relation between physical activity and work ability among teachers of various age and seniority, from both, urban and rural schools. Int J Occup Med Environ Health 2018;31(1):1-9. This work is available in Open Access model and licensed under a CC BY-NC 3.0 PL license.

  12. Relationship between complement activation, cellular uptake and surface physicochemical aspects of novel PEG-modified nanocapsules.

    Science.gov (United States)

    Mosqueira, V C; Legrand, P; Gulik, A; Bourdon, O; Gref, R; Labarre, D; Barratt, G

    2001-11-01

    The aim of our work was to examine the relationship between modifications of the surface of nanocapsules (NC) by adsorption or covalent grafting of poly(ethylene oxide) (PEG), and changes in their phospholipid (PL) content on complement activation (C3 cleavage) and on uptake by macrophages. The physicochemical characterization of the NC included an investigation of their properties, such as surface charge, size, hydrophilicity, morphology and homogeneity. This is the first time that such properties have been correlated with biological interactions for NC, a novel carrier system with a structure more complex than nanospheres. C3 crossed immunoelectrophoresis revealed the reduced activation for NC with longer PEG chain and higher density, although all formulations induced C3 cleavage to a lesser or greater extent. NC bearing PEG covalently bound to the surface were weaker activators of complement than plain PLA [poly(D,L-lactide)] NC or nanospheres (NS). Furthermore, the fluorescent/confocal microscopy of J774A1 cells in contact with NC reveal a dramatically reduced interaction with PEG-bearing NC. However, the way in which PEG was attached (covalent or adsorbed) seemed to affect the mechanism of uptake. Taken together, these results suggest that the low level of protein binding to NC covered with a high density of 20kDa PEG chains is likely to be due to the steric barriers surrounding these particles, which prevents protein adsorption and reduces their interaction with macrophages.

  13. On the Relationship between Variational Level Set-Based and SOM-Based Active Contours

    Science.gov (United States)

    Abdelsamea, Mohammed M.; Gnecco, Giorgio; Gaber, Mohamed Medhat; Elyan, Eyad

    2015-01-01

    Most Active Contour Models (ACMs) deal with the image segmentation problem as a functional optimization problem, as they work on dividing an image into several regions by optimizing a suitable functional. Among ACMs, variational level set methods have been used to build an active contour with the aim of modeling arbitrarily complex shapes. Moreover, they can handle also topological changes of the contours. Self-Organizing Maps (SOMs) have attracted the attention of many computer vision scientists, particularly in modeling an active contour based on the idea of utilizing the prototypes (weights) of a SOM to control the evolution of the contour. SOM-based models have been proposed in general with the aim of exploiting the specific ability of SOMs to learn the edge-map information via their topology preservation property and overcoming some drawbacks of other ACMs, such as trapping into local minima of the image energy functional to be minimized in such models. In this survey, we illustrate the main concepts of variational level set-based ACMs, SOM-based ACMs, and their relationship and review in a comprehensive fashion the development of their state-of-the-art models from a machine learning perspective, with a focus on their strengths and weaknesses. PMID:25960736

  14. Relationship between alcohol intake, body fat, and physical activity – a population-based study

    Science.gov (United States)

    Liangpunsakul, Suthat; Crabb, David W.; Qi, Rong

    2010-01-01

    Objectives Aside from fat, ethanol is the macronutrient with the highest energy density. Whether the energy derived from ethanol affects the body composition and fat mass is debatable. We investigated the relationship between alcohol intake, body composition, and physical activity in the US population using the third National Health and Nutrition Examination Survey (NHANES III). Methods Ten thousand five hundred and fifty subjects met eligible criteria and constituted our study cohort. Estimated percent body fat and resting metabolic rate were calculated based on the sum of the skinfolds. Multivariate regression analyses were performed accounting for the study sampling weight. Results In both genders, moderate and hazardous alcohol drinkers were younger (pphysical activity compared to those with no alcohol use and moderate drinkers in both genders. Female had significantly higher percent body fat than males. In the multivariate linear regression analyses, the levels of alcohol consumption were found to be an independent predictor associated with lower percent body fat only in male subjects. Conclusions Our results showed that alcoholics are habitually less active and that alcohol drinking is an independent predictor of lower percent body fat especially in male alcoholics. PMID:20696406

  15. Attraction Pheromone of The Benthic Diatom Seminavis robusta: Studies on Structure-Activity Relationships.

    Science.gov (United States)

    Lembke, Christine; Stettin, Daniel; Speck, Franziska; Ueberschaar, Nico; De Decker, Sam; Vyverman, Wim; Pohnert, Georg

    2018-04-01

    Recently the first pheromone of a marine diatom was identified to be the diketopiperazine (S,S)-diproline. This compound facilitates attraction between mating partners in the benthic diatom Seminavis robusta. Interestingly, sexualized S. robusta cells are attracted to both the natural pheromone (S,S)-diproline as well as to its enantiomer (R,R)-diproline. Usually stereospecificity is a prerequisite for successful substrate-receptor interactions, and especially pheromone perception is often highly enantioselective. Here we introduce a structure-activity relationship study, to learn more about the principles of pheromone reception in diatoms. We analyzed the activity of nine different diketopiperazines in attraction and interference assays. The pheromone diproline itself, as well as a pipecolic acid derived diketopiperazine with two expanded aliphatic ring systems, showed the highest attractivity. Hydroxylatoin of the aliphatic rings abolished any bioactivity. Diketopiperazines derived from acyclic amino acids were not attrative as well. All stereoisomers of both the diproline and the pipecolic acid derived diketopiperazine were purified by enantioselective high-performance liquid chromatography, and application in bioactivity tests confirmed that attraction pheromone perception in this diatom is indeed not stereospecific. However, the lack of activity of diketopiperazines derived from acyclic amino acids suggests a specificity that prevents misguidance to sources of other naturally occurring diketopiperazines.

  16. Improving quantitative structure-activity relationship models using Artificial Neural Networks trained with dropout.

    Science.gov (United States)

    Mendenhall, Jeffrey; Meiler, Jens

    2016-02-01

    Dropout is an Artificial Neural Network (ANN) training technique that has been shown to improve ANN performance across canonical machine learning (ML) datasets. Quantitative Structure Activity Relationship (QSAR) datasets used to relate chemical structure to biological activity in Ligand-Based Computer-Aided Drug Discovery pose unique challenges for ML techniques, such as heavily biased dataset composition, and relatively large number of descriptors relative to the number of actives. To test the hypothesis that dropout also improves QSAR ANNs, we conduct a benchmark on nine large QSAR datasets. Use of dropout improved both enrichment false positive rate and log-scaled area under the receiver-operating characteristic curve (logAUC) by 22-46 % over conventional ANN implementations. Optimal dropout rates are found to be a function of the signal-to-noise ratio of the descriptor set, and relatively independent of the dataset. Dropout ANNs with 2D and 3D autocorrelation descriptors outperform conventional ANNs as well as optimized fingerprint similarity search methods.

  17. 6-Nitrobenzimidazole derivatives: potential phosphodiesterase inhibitors: synthesis and structure-activity relationship.

    Science.gov (United States)

    Khan, K M; Shah, Zarbad; Ahmad, V U; Ambreen, N; Khan, M; Taha, M; Rahim, F; Noreen, S; Perveen, S; Choudhary, M I; Voelter, W

    2012-02-15

    6-Nitrobenzimidazole derivatives (1-30) synthesized and their phosphodiesterase inhibitory activities determined. Out of thirty tested compounds, ten showed a varying degrees of phosphodiesterase inhibition with IC(50) values between 1.5±0.043 and 294.0±16.7 μM. Compounds 30 (IC(50)=1.5±0.043 μM), 1 (IC(50)=2.4±0.049 μM), 11 (IC(50)=5.7±0.113 μM), 13 (IC(50)=6.4±0.148 μM), 14 (IC(50)=10.5±0.51 μM), 9 (IC(50)=11.49±0.08 μM), 3 (IC(50)=63.1±1.48 μM), 10 (IC(50)=120.0±4.47 μM), and 6 (IC(50)=153.2±5.6 μM) showed excellent phosphodiesterase inhibitory activity, much superior to the standard EDTA (IC(50)=274±0.007 μM), and thus are potential molecules for the development of a new class of phosphodiesterase inhibitors. A structure-activity relationship is evaluated. All compounds are characterized by spectroscopic parameters. Copyright © 2011 Elsevier Ltd. All rights reserved.

  18. Relationship between hospital pharmacists' job satisfaction and involvement in clinical activities.

    Science.gov (United States)

    Olson, D S; Lawson, K A

    1996-02-01

    Job satisfaction among hospital pharmacists employed by a national hospital pharmacy management company was measured by using a mail questionnaire. A previously validated survey that measured pharmacists' job satisfaction was adapted for use in this study. Additional questions determined the pharmacist's clinical pharmacy training and participation in clinical pharmacy services. Questionnaires were mailed to all full-time hospital pharmacists employed by the pharmacy management company. Of the 606 mailed, deliverable questionnaires, 354 usable responses were returned, for a response rate of 58.4%. The respondent hospital pharmacists' level of job satisfaction showed a positive association with clinical pharmacy involvement. Of the nine items in the questionnaire that measured the pharmacists' involvement in clinical pharmacy services, seven items showed a positive relationship between involvement in that clinical activity and job satisfaction. Mean job satisfaction increased as the percentage of time spent performing clinical pharmacy activities increased. Job satisfaction decreased as time spent performing distributive functions increased. The percentage of time hospital pharmacists were engaged in clinical activities was significantly associated with job satisfaction.

  19. Activity Pattern Profiles: Relationship With Affect, Daily Functioning, Impairment, and Variables Related to Life Goals.

    Science.gov (United States)

    Esteve, Rosa; López-Martínez, Alicia E; Peters, Madelon L; Serrano-Ibáñez, Elena R; Ruíz-Párraga, Gema T; González-Gómez, Henar; Ramírez-Maestre, Carmen

    2017-05-01

    The aim of this cross-sectional study was to identify subgroups of patients on the basis of their activity patterns and to investigate their relationship with life goals, optimism, affect, and functioning. The sample was comprised of 276 patients with chronic musculoskeletal pain. Hierarchical cluster analysis was performed on the activity pattern variables and the resulting clusters were compared using 1-way analysis of variance. The 4-cluster was the optimal solution. The 4 clusters comprised: 1) avoiders: patients with high levels of avoidance and low levels of persistence, who use pacing to reduce pain, 2) doers: patients with high levels of persistence and low levels of pacing and avoidance, 3) extreme cyclers: patients with high levels of avoidance and persistence and low levels of pacing, and 4) medium cyclers: patients with moderately high levels of avoidance and persistence and high levels of pacing. Comparison of the clusters showed that doers had the most adaptive profile, whereas avoiders, followed by extreme cyclers, had unhealthy profiles. Doers showed a high level of optimism and a good balance between goal value, expectancy, and conflict. It is useful to distinguish profiles on the basis of various activity patterns. In contrast to profiles characterized by avoidance, profiles characterized by high persistence and low avoidance were associated with adaptive results. Patients with this profile also showed a high level of optimism and a good balance between goal value, expectancy, and conflict. Copyright © 2017 The Authors. Published by Elsevier Inc. All rights reserved.

  20. The relationship between total cholinesterase activity and mortality in four butterfly species

    Science.gov (United States)

    Bargar, Timothy A.

    2012-01-01

    The relationship between total cholinesterase activity (TChE) and mortality in four butterfly species (great southern white [Ascia monuste], common buckeye [Junonia coenia], painted lady [Vanessa cardui], and julia butterflies [Dryas julia]) was investigated. Acute contact toxicity studies were conducted to evaluate the response (median lethal dose [LD50] and TChE) of the four species following exposure to the organophosphate insecticide naled. The LD50 for these butterflies ranged from 2.3 to 7.6 μg/g. The average level of TChE inhibition associated with significant mortality ranged from 26 to 67%, depending on the species. The lower bounds of normal TChE activity (2 standard deviations less than the average TChE for reference butterflies) ranged from 8.4 to 12.3 μM/min/g. As a percentage of the average reference TChE activity for the respective species, the lower bounds were similar to the inhibition levels associated with significant mortality, indicating there was little difference between the dose resulting in significant TChE inhibition and that resulting in mortality.

  1. Structure-activity relationships and prediction of the phototoxicity and phototoxic potential of new drugs.

    Science.gov (United States)

    Barratt, Martin D

    2004-11-01

    Relationships between the structure and properties of chemicals can be programmed into knowledge-based systems such as DEREK for Windows (DEREK is an acronym for "Deductive Estimation of Risk from Existing Knowledge"). The DEREK for Windows computer system contains a subset of over 60 rules describing chemical substructures (toxophores) responsible for skin sensitisation. As part of the European Phototox Project, the rule base was supplemented by a number of rules for the prospective identification of photoallergens, either by extension of the scope of existing rules or by the generation of new rules where a sound mechanistic rationale for the biological activity could be established. The scope of the rules for photoallergenicity was then further refined by assessment against a list of chemicals identified as photosensitisers by the Centro de Farmacovigilancia de la Comunidad Valenciana, Valencia, Spain. This paper contains an analysis of the mechanistic bases of activity for eight important groups of photoallergens and phototoxins, together with rules for the prospective identification of the photobiological activity of new or untested chemicals belonging to those classes. The mechanism of action of one additional chemical, nitrofurantoin, is well established; however, it was deemed inappropriate to write a rule on the basis of a single chemical structure.

  2. Relationship between sarcopenia and physical activity in older people: a systematic review and meta-analysis.

    Science.gov (United States)

    Steffl, Michal; Bohannon, Richard W; Sontakova, Lenka; Tufano, James J; Shiells, Kate; Holmerova, Iva

    2017-01-01

    Physical activity (PA) has been identified as beneficial for many diseases and health disorders, including sarcopenia. The positive influence of PA interventions on sarcopenia has been described previously on many occasions. Current reviews on the topic include studies with varied PA interventions for sarcopenia; nevertheless, no systematic review exploring the effects of PA in general on sarcopenia has been published. The main aim of this study was to explore the relationship between PA and sarcopenia in older people on the basis of cross-sectional and cohort studies. We searched PubMed, Scopus, EBSCO host , and ScienceDirect for articles addressing the relationship between PA and sarcopenia. Twenty-five articles were ultimately included in the qualitative and quantitative syntheses. A statistically significant association between PA and sarcopenia was documented in most of the studies, as well as the protective role of PA against sarcopenia development. Furthermore, the meta-analysis indicated that PA reduces the odds of acquiring sarcopenia in later life (odds ratio [OR] =0.45; 95% confidence interval [CI] 0.37-0.55). The results of this systematic review and meta-analysis confirm the beneficial influence of PA in general for the prevention of sarcopenia.

  3. Applying quantitative structure–activity relationship approaches to nanotoxicology: Current status and future potential

    International Nuclear Information System (INIS)

    Winkler, David A.; Mombelli, Enrico; Pietroiusti, Antonio; Tran, Lang; Worth, Andrew; Fadeel, Bengt; McCall, Maxine J.

    2013-01-01

    The potential (eco)toxicological hazard posed by engineered nanoparticles is a major scientific and societal concern since several industrial sectors (e.g. electronics, biomedicine, and cosmetics) are exploiting the innovative properties of nanostructures resulting in their large-scale production. Many consumer products contain nanomaterials and, given their complex life-cycle, it is essential to anticipate their (eco)toxicological properties in a fast and inexpensive way in order to mitigate adverse effects on human health and the environment. In this context, the application of the structure–toxicity paradigm to nanomaterials represents a promising approach. Indeed, according to this paradigm, it is possible to predict toxicological effects induced by chemicals on the basis of their structural similarity with chemicals for which toxicological endpoints have been previously measured. These structure–toxicity relationships can be quantitative or qualitative in nature and they can predict toxicological effects directly from the physicochemical properties of the entities (e.g. nanoparticles) of interest. Therefore, this approach can aid in prioritizing resources in toxicological investigations while reducing the ethical and monetary costs that are related to animal testing. The purpose of this review is to provide a summary of recent key advances in the field of QSAR modelling of nanomaterial toxicity, to identify the major gaps in research required to accelerate the use of quantitative structure–activity relationship (QSAR) methods, and to provide a roadmap for future research needed to achieve QSAR models useful for regulatory purposes

  4. A near-infrared relationship for estimating black hole masses in active galactic nuclei

    Science.gov (United States)

    Landt, Hermine; Ward, Martin J.; Peterson, Bradley M.; Bentz, Misty C.; Elvis, Martin; Korista, Kirk T.; Karovska, Margarita

    2013-06-01

    Black hole masses for samples of active galactic nuclei (AGN) are currently estimated from single-epoch optical spectra using scaling relations anchored in reverberation mapping results. In particular, the two quantities needed for calculating black hole masses, namely the velocity and the radial distance of the orbiting gas are derived from the widths of the Balmer hydrogen broad emission lines and the optical continuum luminosity, respectively. We have recently presented a near-infrared (near-IR) relationship for estimating AGN black hole masses based on the widths of the Paschen hydrogen broad emission lines and the total 1 μm continuum luminosity. The near-IR offers several advantages over the optical: it suffers less from dust extinction, the AGN continuum is observed only weakly contaminated by the host galaxy and the strongest Paschen broad emission lines Paα and Paβ are unblended. Here, we improve the calibration of the near-IR black hole mass relationship by increasing the sample from 14 to 23 reverberation-mapped AGN using additional spectroscopy obtained with the Gemini Near-Infrared Spectrograph. The additional sample improves the number statistics in particular at the high-luminosity end.

  5. Understanding specificity in metabolic pathways-Structural biology of human nucleotide metabolism

    International Nuclear Information System (INIS)

    Welin, Martin; Nordlund, Paer

    2010-01-01

    Interactions are the foundation of life at the molecular level. In the plethora of activities in the cell, the evolution of enzyme specificity requires the balancing of appropriate substrate affinity with a negative selection, in order to minimize interactions with other potential substrates in the cell. To understand the structural basis for enzyme specificity, the comparison of structural and biochemical data between enzymes within pathways using similar substrates and effectors is valuable. Nucleotide metabolism is one of the largest metabolic pathways in the human cell and is of outstanding therapeutic importance since it activates and catabolises nucleoside based anti-proliferative drugs and serves as a direct target for anti-proliferative drugs. In recent years the structural coverage of the enzymes involved in human nucleotide metabolism has been dramatically improved and is approaching completion. An important factor has been the contribution from the Structural Genomics Consortium (SGC) at Karolinska Institutet, which recently has solved 33 novel structures of enzymes and enzyme domains in human nucleotide metabolism pathways and homologs thereof. In this review we will discuss some of the principles for substrate specificity of enzymes in human nucleotide metabolism illustrated by a selected set of enzyme families where a detailed understanding of the structural determinants for specificity is now emerging.

  6. Structural biology contributions to the discovery of drugs to treat chronic myelogenous leukaemia

    International Nuclear Information System (INIS)

    Cowan-Jacob, Sandra W.; Fendrich, Gabriele; Floersheimer, Andreas; Furet, Pascal; Liebetanz, Janis; Rummel, Gabriele; Rheinberger, Paul; Centeleghe, Mario; Fabbro, Doriano; Manley, Paul W.

    2006-01-01

    A case study showing how the determination of multiple cocrystal structures of the protein tyrosine kinase c-Abl was used to support drug discovery, resulting in a compound effective in the treatment of chronic myelogenous leukaemia. Chronic myelogenous leukaemia (CML) results from the Bcr-Abl oncoprotein, which has a constitutively activated Abl tyrosine kinase domain. Although most chronic phase CML patients treated with imatinib as first-line therapy maintain excellent durable responses, patients who have progressed to advanced-stage CML frequently fail to respond or lose their response to therapy owing to the emergence of drug-resistant mutants of the protein. More than 40 such point mutations have been observed in imatinib-resistant patients. The crystal structures of wild-type and mutant Abl kinase in complex with imatinib and other small-molecule Abl inhibitors were determined, with the aim of understanding the molecular basis of resistance and to aid in the design and optimization of inhibitors active against the resistance mutants. These results are presented in a way which illustrates the approaches used to generate multiple structures, the type of information that can be gained and the way that this information is used to support drug discovery

  7. Benzazepines: Structure-activity relationships between D1 receptor blockade and selected pharmacological effects

    International Nuclear Information System (INIS)

    Iorio, L.C.; Billiard, W.; Gold, E.H.

    1986-01-01

    This chapter describes the displacement of 3 H-23390 and 3 H-spiperone binding by dopamine agonists and antagonists. The authors undertook an evaluation of the ability of selected analogs of SCH 23390 to displace 3 H-SCH 23390 and 3 H-spiperone. Structure-activity relationships of SCH 23390 analogs: 7-position substituents, is shown. It is shown that, in general, benzazepines with a variety of substituents in the 7-position retain their selectivity for D 1 sites. Substituents at the 8-position and at the N-position are also discussed. The authors determine a correlation between displacement of 3 H-SCH 23390 and blockade of dopamine-sensitive adenylate cyclase (DSAC). These effects and inhibition of conditioned avoidance responsing (CAS) in rats was also studied. A detailed evaluation is presented of the effects of SCH 23390 and haloperidol in the Inclined Screen and CAR tests

  8. Relationship between Structural Characteristics of Activated Carbons and Their Concentrating Efficiency with Respect to Nitroorganics.

    Science.gov (United States)

    Leboda, R.; Gun'ko, V. M.; Tomaszewski, W.; Trznadel, B. J.

    2001-07-15

    The relationships between structural properties of activated microporous, micro-mesoporous, mesoporous, and graphitized carbons determined on the basis of nitrogen adsorption at 77.4 K and the efficiency of concentrating (solid-phase extraction (SPE) technique) several nitroorganic compounds from polar solvents were investigated. Microporosity, mesoporosity, fractality, and other characteristics of adsorbents were analyzed to evaluate the dependence of the effectiveness of the SPE technique with respect to nitrate esters, cyclic nitroamines, and nitroaromatics on the origin and texture of carbons. The values of the free energy of solvation and dipole moment of nitroorganic compounds in polar liquids computed with the SM5.42/PM3 method with consideration of geometry relaxation in solution were utilized to elucidate features of their concentration of carbon adsorbents. Copyright 2001 Academic Press.

  9. Structure modification and functionality of whey proteins: quantitative structure-activity relationship approach.

    Science.gov (United States)

    Nakai, S; Li-Chan, E

    1985-10-01

    According to the original idea of quantitative structure-activity relationship, electric, hydrophobic, and structural parameters should be taken into consideration for elucidating functionality. Changes in these parameters are reflected in the property of protein solubility upon modification of whey proteins by heating. Although solubility is itself a functional property, it has been utilized to explain other functionalities of proteins. However, better correlations were obtained when hydrophobic parameters of the proteins were used in conjunction with solubility. Various treatments reported in the literature were applied to whey protein concentrate in an attempt to obtain whipping and gelling properties similar to those of egg white. Mapping simplex optimization was used to search for the best results. Improvement in whipping properties by pepsin hydrolysis may have been due to higher protein solubility, and good gelling properties resulting from polyphosphate treatment may have been due to an increase in exposable hydrophobicity. However, the results of angel food cake making were still unsatisfactory.

  10. The relationship between adolescents' physical activity, fundamental movement skills and weight status.

    Science.gov (United States)

    O' Brien, Wesley; Belton, Sarahjane; Issartel, Johann

    2016-01-01

    The aim of this study was to determine if a potential relationship among physical activity (PA), fundamental movement skills and weight status exists amongst early adolescent youth. Participants were a sample of 85 students; 54 boys (mean age = 12.94 ± 0.33 years) and 31 girls (mean age = 12.75 ± 0.43 years). Data gathered during physical education class included PA (accelerometry), fundamental movement skills and anthropometric measurements. Standard multiple regression revealed that PA and total fundamental movement skill proficiency scores explained 16.5% (P fundamental movement skills. Results from the current investigation indicate that weight status is an important correlate of fundamental movement skill proficiency during adolescence. Aligned with most recent research, school- and community-based programmes that include developmentally structured learning experiences delivered by specialists can significantly improve fundamental movement skill proficiency in youth.

  11. Scalable total synthesis and comprehensive structure-activity relationship studies of the phytotoxin coronatine.

    Science.gov (United States)

    Littleson, Mairi M; Baker, Christopher M; Dalençon, Anne J; Frye, Elizabeth C; Jamieson, Craig; Kennedy, Alan R; Ling, Kenneth B; McLachlan, Matthew M; Montgomery, Mark G; Russell, Claire J; Watson, Allan J B

    2018-03-16

    Natural phytotoxins are valuable starting points for agrochemical design. Acting as a jasmonate agonist, coronatine represents an attractive herbicidal lead with novel mode of action, and has been an important synthetic target for agrochemical development. However, both restricted access to quantities of coronatine and a lack of a suitably scalable and flexible synthetic approach to its constituent natural product components, coronafacic and coronamic acids, has frustrated development of this target. Here, we report gram-scale production of coronafacic acid that allows a comprehensive structure-activity relationship study of this target. Biological assessment of a >120 member library combined with computational studies have revealed the key determinants of potency, rationalising hypotheses held for decades, and allowing future rational design of new herbicidal leads based on this template.

  12. Triangular relationship between sleep spindle activity, general cognitive ability and the efficiency of declarative learning.

    Directory of Open Access Journals (Sweden)

    Caroline Lustenberger

    Full Text Available EEG sleep spindle activity (SpA during non-rapid eye movement (NREM sleep has been reported to be associated with measures of intelligence and overnight performance improvements. The reticular nucleus of the thalamus is generating sleep spindles in interaction with thalamocortical connections. The same system enables efficient encoding and processing during wakefulness. Thus, we examined if the triangular relationship between SpA, measures of intelligence and declarative learning reflect the efficiency of the thalamocortical system. As expected, SpA was associated with general cognitive ability, e.g. information processing speed. SpA was also associated with learning efficiency, however, not with overnight performance improvement in a declarative memory task. SpA might therefore reflect the efficiency of the thalamocortical network and can be seen as a marker for learning during encoding in wakefulness, i.e. learning efficiency.

  13. Relationship between sarcopenia and physical activity in older people: a systematic review and meta-analysis

    Directory of Open Access Journals (Sweden)

    Steffl M

    2017-05-01

    Full Text Available Michal Steffl,1 Richard W Bohannon,2 Lenka Sontakova,1 James J Tufano,1 Kate Shiells,3 Iva Holmerova3 1Department of Physiology and Biochemistry, Faculty of Physical Education and Sport, Charles University Prague, Prague, Czech Republic; 2Department of Physical Therapy, College of Pharmacy and Health Sciences, Campbell University, Buies Creek, NC, USA; 3Faculty of Humanities, Centre of Gerontology, Charles University Prague, Prague, Czech Republic Abstract: Physical activity (PA has been identified as beneficial for many diseases and health disorders, including sarcopenia. The positive influence of PA interventions on sarcopenia has been described previously on many occasions. Current reviews on the topic include studies with varied PA interventions for sarcopenia; nevertheless, no systematic review exploring the effects of PA in general on sarcopenia has been published. The main aim of this study was to explore the relationship between PA and sarcopenia in older people on the basis of cross-sectional and cohort studies. We searched PubMed, Scopus, EBSCOhost, and ScienceDirect for articles addressing the relationship between PA and sarcopenia. Twenty-five articles were ultimately included in the qualitative and quantitative syntheses. A statistically significant association between PA and sarcopenia was documented in most of the studies, as well as the protective role of PA against sarcopenia development. Furthermore, the meta-analysis indicated that PA reduces the odds of acquiring sarcopenia in later life (odds ratio [OR] =0.45; 95% confidence interval [CI] 0.37–0.55. The results of this systematic review and meta-analysis confirm the beneficial influence of PA in general for the prevention of sarcopenia. Keywords: aging, sarcopenia, physical activity 

  14. Quantitative structure activity relationship for the computational prediction of nitrocompounds carcinogenicity

    International Nuclear Information System (INIS)

    Morales, Aliuska Helguera; Perez, Miguel Angel Cabrera; Combes, Robert D.; Gonzalez, Maykel Perez

    2006-01-01

    Several nitrocompounds have been screened for carcinogenicity in rodents, but this is a lengthy and expensive process, taking two years and typically costing 2.5 million dollars, and uses large numbers of animals. There is, therefore, much impetus to develop suitable alternative methods. One possible way of predicting carcinogenicity is to use quantitative structure-activity relationships (QSARs). QSARs have been widely utilized for toxicity testing, thereby contributing to a reduction in the need for experimental animals. This paper describes the results of applying a TOPological substructural molecular design (TOPS-MODE) approach for predicting the rodent carcinogenicity of nitrocompounds. The model described 79.10% of the experimental variance, with a standard deviation of 0.424. The predictive power of the model was validated by leave-one-out validation, with a determination coefficient of 0.666. In addition, this approach enabled the contribution of different fragments to carcinogenic potency to be assessed, thereby making the relationships between structure and carcinogenicity to be transparent. It was found that the carcinogenic activity of the chemicals analysed was increased by the presence of a primary amine group bonded to the aromatic ring, a manner that was proportional to the ring aromaticity. The nitro group bonded to an aromatic carbon atom is a more important determinant of carcinogenicity than the nitro group bonded to an aliphatic carbon. Finally, the TOPS-MODE approach was compared with four other predictive models, but none of these could explain more than 66% of the variance in the carcinogenic potency with the same number of variables

  15. The Protein Information Management System (PiMS): a generic tool for any structural biology research laboratory.

    Science.gov (United States)

    Morris, Chris; Pajon, Anne; Griffiths, Susanne L; Daniel, Ed; Savitsky, Marc; Lin, Bill; Diprose, Jonathan M; da Silva, Alan Wilter; Pilicheva, Katya; Troshin, Peter; van Niekerk, Johannes; Isaacs, Neil; Naismith, James; Nave, Colin; Blake, Richard; Wilson, Keith S; Stuart, David I; Henrick, Kim; Esnouf, Robert M

    2011-04-01

    The techniques used in protein production and structural biology have been developing rapidly, but techniques for recording the laboratory information produced have not kept pace. One approach is the development of laboratory information-management systems (LIMS), which typically use a relational database schema to model and store results from a laboratory workflow. The underlying philosophy and implementation of the Protein Information Management System (PiMS), a LIMS development specifically targeted at the flexible and unpredictable workflows of protein-production research laboratories of all scales, is described. PiMS is a web-based Java application that uses either Postgres or Oracle as the underlying relational database-management system. PiMS is available under a free licence to all academic laboratories either for local installation or for use as a managed service.

  16. Hijacked then lost in translation: the plight of the recombinant host cell in membrane protein structural biology projects.

    Science.gov (United States)

    Bill, Roslyn M; von der Haar, Tobias

    2015-06-01

    Membrane protein structural biology is critically dependent upon the supply of high-quality protein. Over the last few years, the value of crystallising biochemically characterised, recombinant targets that incorporate stabilising mutations has been established. Nonetheless, obtaining sufficient yields of many recombinant membrane proteins is still a major challenge. Solutions are now emerging based on an improved understanding of recombinant host cells; as a 'cell factory' each cell is tasked with managing limited resources to simultaneously balance its own growth demands with those imposed by an expression plasmid. This review examines emerging insights into the role of translation and protein folding in defining high-yielding recombinant membrane protein production in a range of host cells. Copyright © 2015 The Authors. Published by Elsevier Ltd.. All rights reserved.

  17. The etiological structure, biological properties of causative agents of peri-implant mucositis

    Directory of Open Access Journals (Sweden)

    M. O. Faustova

    2017-10-01

    Full Text Available The purpose was to examine the peri-implant mucositis microflora and sensitivity of dominant pathogens to antibiotics and antiseptics. Materials and methods. The study involved 43 patients with peri-implant mucositis. During the study 162 clinical strains of microorganisms were isolated and identified. Cultivation of clinical isolates was performed by the standard method, final identification was carried out with using bacteriological automatic analyzer Vitec – 2compact bioMérieux (France. Determination of sensitivity to antibiotics of pathogens was carried with disc-diffusion method; the study of sensitivity to antiseptics was carried by means of double serial dilutions method by the standard procedure approved by the Order № 167 of the Ministry of Public Health of Ukraine on “On Approval of Training Guidance “Assessment of the sensitivity of microorganisms to antibiotics”, dated by April, 5, 2007. Results. It is The microflora of peri-implant area of patients with mucositis was revealed to consist of opportunistic species. Representatives of Streptococcus spp. and Staphylococcus spp. were dominating among them, although Kocuria spp., Enterobacter spp. and yeast-like fungi Candida spp. were detected quite common. Investigated clinical strains of microorganisms had different sensitivity to antibiotics. All cultures were sensitive to fluoroquinolones, but very significant number of them showed resistance to penicillins, macrolides and lincosamides. In turn, horosten, dekasan and chlorhexidine had powerful antimicrobial effect on dominant pathogens of periimplant mucositis in patients. Moreover, the effect of decametoxine-based antiseptics on some of them significantly exceeded the activity of chlorhexidine. Conclusions. Microflora from peri-implant area of patients with peri-implant mucositis consists mainly of aerobic and facultative anaerobic microorganisms, belonging to normal oral microflora. Most of pathogens of mucositis obtaine

  18. Structural Biology and Molecular Modeling in the Design of Novel DPP-4 Inhibitors

    Science.gov (United States)

    Scapin, Giovanna

    Inhibition of dipeptidyl peptidase IV (DPP-4) is a promising new approach for the treatment of type 2 diabetes. DPP-4 is the enzyme responsible for inactivating the incretin hormones glucagon-like peptide 1 (GLP-1) and glucose dependent insulinotropic polypeptide (GIP), two hormones that play important roles in glucose homeostasis. The potent, orally bioavailable and highly selective small molecule DPP-4 inhibitor sitagliptin has been approved by the FDA as novel drug for the treatment of type 2 diabetes. The comparison between the binding mode of sitagliptin (a β-amino acid) and that of a second class of inhibitors (α-amino acid-based) initially led to the successful identification and design of structurally diverse and highly potent DPP-4 inhibitors. Further analysis of the crystal structure of sitagliptin bound to DPP-4 suggested that the central β-amino butanoyl moiety could be replaced by a rigid group. This was confirmed by molecular modeling, and the resulting cyclohexylamine analogs were synthesized and found to be potent DPP-4 inhibitors. However, the triazolopyrazine was predicted to be distorted in order to fit in the binding pocket, and the crystal structure showed that multiple conformations exist for this moiety. Additional molecular modeling studies were then used to improve potency of the cyclohexylamine series. In addition, a 3-D QSAR method was used to gain insight for reducing off-target DPP-8/9 activities. Novel compounds were thus synthesized and found to be potent DPP-4 inhibitors. Two compounds in particular were designed to be highly selective against off-target "DPP-4 Activity- and/or Structure Homologues" (DASH) enzymes while maintaining potency against DPP-4.

  19. Towards understanding the nature of any relationship between Solar Activity and Cosmic Rays with thunderstorm activity and lightning discharge

    Science.gov (United States)

    O'Regan, J.; Muller, J.-P.; Matthews, S.

    2012-04-01

    The runaway breakdown hypothesis of lightning discharge has predicted relationships between cosmic rays' interactions with the atmosphere and thunderstorm production and lightning activity. Precipitating energetic particles lead to the injection of MeV-energy electrons into electrified thunderclouds [1,2], resulting in runaway breakdown occurring, and assisting in the process of charge separation [2]. Previous lightning studies show that correlations to solar activity are weak but significant, with better correlations to solar activity and cosmic rays when carried out over smaller geographical areas [3,4,5,6] and over longer timescales [6]. In this work, correlations are explored between variations of SEPs and lightning activity levels at various spatio-temporal scales. Temporal scales span from short-term (days) scales surrounding large Earth-directed coronal mass ejection (CME) events to long-term (years) scales. Similarly, spatial scales span from 1-degree x 1-degree latitudinal-longitudinal grid scales to an entirely global study, for varying timescales. Additionally, investigation of correlation sign and statistical significance by 1-degree latitudinal bands is also employed, allowing a comparative study of lightning activity relative to regions of greatest - and contrasting regions of relative absence of - energetic particle precipitation. These regions are determined from electron and proton flux maps, derived from measurements from the Medium Energy Proton and Electron Detector (MEPED) onboard the Polar Orbiting Environmental Satellite (POES) system. Lightning data is obtained from the World Wide Lightning Location Network (WWLLN) for the period 2005 to 2011. The correlations of lightning strike rates are carried out with respect to Relative Sunspot Number (R), 10.7cm Solar radio flux (F10.7), Galactic Cosmic Ray (GCR) neutron monitor flux, the Ap geomagnetic activity index, and Disturbance Storm Time (DST) index. Correlations show dramatic variations in

  20. Personal and environmental factors contributing to participation in romantic relationships and sexual activity of young adults with cerebral palsy.

    Science.gov (United States)

    Wiegerink, Diana J H G; Stam, Henk J; Ketelaar, Marjolijn; Cohen-Kettenis, Peggy T; Roebroeck, Marij E

    2012-01-01

    To study determinants of romantic relationships and sexual activity of young adults with cerebral palsy (CP), focusing on personal and environmental factors. A cohort study was performed with 74 young adults (46 men; 28 women) aged 20-25 years (SD 1.4) with CP (49% unilateral CP, 76% GMFCS level I, 85% MACS level I). All participants were of normal intelligence. Romantic relationships, sexual activity (outcome measures), personal and environmental factors (associated factors) were assessed. Associations were analyzed using logistic regression analyses. More females than males with CP were in a current romantic relationship. Self-esteem, sexual esteem and feelings of competence regarding self-efficacy contributed positively to having current romantic relationships. A negative parenting style contributed negatively. Age and gross motor functioning explained 20% of the variance in experience with intercourse. In addition, sexual esteem and taking initiative contributed significantly to intercourse experience. For young adults with CP personal factors (20-35% explained variances) seem to contribute more than environmental factors (9-12% explained variances) to current romantic relationships and sexual experiences. We advice parents and professionals to focus on self-efficacy, self-esteem and sexual self-esteem in development of young adults with CP. [ • The severity of gross motor functioning contributed somewhat to sexual activities, but not to romantic relationships.• High self-efficacy, self-esteem and sexual self-esteem can facilitate involvement in romantic and sexual relationships for young adults with CP.

  1. Significant others and contingencies of self-worth: activation and consequences of relationship-specific contingencies of self-worth.

    Science.gov (United States)

    Horberg, E J; Chen, Serena

    2010-01-01

    Three studies tested the activation and consequences of contingencies of self-worth associated with specific significant others, that is, relationship-specific contingencies of self-worth. The results showed that activating the mental representation of a significant other with whom one strongly desires closeness led participants to stake their self-esteem in domains in which the significant other wanted them to excel. This was shown in terms of self-reported contingencies of self-worth (Study 1), in terms of self-worth after receiving feedback on a successful or unsatisfactory performance in a relationship-specific contingency domain (Study 2), and in terms of feelings of reduced self-worth after thinking about a failure in a relationship-specific contingency domain (Study 3). Across studies, a variety of contingency domains were examined. Furthermore, Study 3 showed that failing in an activated relationship-specific contingency domain had negative implications for current feelings of closeness and acceptance in the significant-other relationship. Overall, the findings suggest that people's contingencies of self-worth depend on the social situation and that performance in relationship-specific contingency domains can influence people's perceptions of their relationships.

  2. Do Perceptions of Competence Mediate The Relationship Between Fundamental Motor Skill Proficiency and Physical Activity Levels of Children in Kindergarten?

    Science.gov (United States)

    Crane, Jeff R; Naylor, Patti J; Cook, Ryan; Temple, Viviene A

    2015-07-01

    Perceptions of competence mediate the relationship between motor skill proficiency and physical activity among older children and adolescents. This study examined kindergarten children's perceptions of physical competence as a mediator of the relationship between motor skill proficiency as a predictor variable and physical activity levels as the outcome variable; and also with physical activity as a predictor and motor skill proficiency as the outcome. Participants were 116 children (mean age = 5 years 7 months, 58% boys) from 10 schools. Motor skills were measured using the Test of Gross Motor Development-2 and physical activity was monitored through accelerometry. Perceptions of physical competence were measured using The Pictorial Scale of Perceived Competence and Social Acceptance for Young Children, and the relationships between these variables were examined using a model of mediation. The direct path between object control skills and moderate-vigorous physical activity (MVPA) was significant and object control skills predicted perceived physical competence. However, perceived competence did not mediate the relationship between object control skills and MVPA. The significant relationship between motor proficiency and perceptions of competence did not in turn influence kindergarten children's participation in physical activity. These findings support concepts of developmental differences in the structure of the self-perception system.

  3. Dynamic relationships between microbial biomass, respiration, inorganic nutrients and enzyme activities: informing enzyme based decomposition models

    Directory of Open Access Journals (Sweden)

    Daryl L Moorhead

    2013-08-01

    Full Text Available We re-examined data from a recent litter decay study to determine if additional insights could be gained to inform decomposition modeling. Rinkes et al. (2013 conducted 14-day laboratory incubations of sugar maple (Acer saccharum or white oak (Quercus alba leaves, mixed with sand (0.4% organic C content or loam (4.1% organic C. They measured microbial biomass C, carbon dioxide efflux, soil ammonium, nitrate, and phosphate concentrations, and β-glucosidase (BG, β-N-acetyl-glucosaminidase (NAG, and acid phosphatase (AP activities on days 1, 3, and 14. Analyses of relationships among variables yielded different insights than original analyses of individual variables. For example, although respiration rates per g soil were higher for loam than sand, rates per g soil C were actually higher for sand than loam, and rates per g microbial C showed little difference between treatments. Microbial biomass C peaked on day 3 when biomass-specific activities of enzymes were lowest, suggesting uptake of litter C without extracellular hydrolysis. This result refuted a common model assumption that all enzyme production is constitutive and thus proportional to biomass, and/or indicated that part of litter decay is independent of enzyme activity. The length and angle of vectors defined by ratios of enzyme activities (BG/NAG versus BG/AP represent relative microbial investments in C (length, and N and P (angle acquiring enzymes. Shorter lengths on day 3 suggested low C limitation, whereas greater lengths on day 14 suggested an increase in C limitation with decay. The soils and litter in this study generally had stronger P limitation (angles > 45˚. Reductions in vector angles to < 45˚ for sand by day 14 suggested a shift to N limitation. These relational variables inform enzyme-based models, and are usually much less ambiguous when obtained from a single study in which measurements were made on the same samples than when extrapolated from separate studies.

  4. Sex differences in the relationships between parasympathetic activity and pain modulation.

    Science.gov (United States)

    Nahman-Averbuch, Hadas; Dayan, Lior; Sprecher, Elliot; Hochberg, Uri; Brill, Silviu; Yarnitsky, David; Jacob, Giris

    2016-02-01

    Higher parasympathetic activity is related to lower pain perception in healthy subjects and pain patients. We aimed to examine whether this relationship depends on sex, in healthy subjects. Parasympathetic activity was assessed using time- and frequency-domain heart rate variability indices and deep breathing ratio. Pain perception parameters, consisting of heat pain thresholds and pain ratings of supra-thresholds stimuli, as well as pain modulation parameters of mechanical temporal summation, pain adaptation, offset analgesia and conditioned pain modulation (CPM) response were examined. Forty healthy subjects were examined (20 men). Women demonstrated higher parasympathetic activity compared to men (high frequency power of 0.55±0.2 and 0.40±0.2, respectively, p=0.02) and less pain reduction in the offset analgesia paradigm (-35.4±29.1 and -55.0±31.2, respectively, p=0.046). Separate slopes models analyses revealed sex differences such that a significant negative correlation was observed between higher rMSSD (the root mean square of successive differences) and higher pain adaptation in men (r=-0.649, p=0.003) but not in women (r=0.382, p=0.106). Similarly, a significant negative correlation was found between higher rMSSD and higher efficiency of the CPM response in men (r=-0.510, p=0.026) but not in women (r=0.406, p=0.085). Sex hormones levels, psychological factors or baseline autonomic activity can be possible explanations for these sex differences. Future autonomic interventions destined to change pain modulation should consider sex as an important intervening factor. Copyright © 2015 Elsevier Inc. All rights reserved.

  5. Relationship between physical activity, disability, and physical fitness profile in sedentary Latina breast cancer survivors.

    Science.gov (United States)

    Ortiz, Alexis; Tirado, Maribel; Hughes, Daniel C; Gonzalez, Velda; Song, JaeJoon; Mama, Scherezade K; Basen-Engquist, Karen

    2018-10-01

    To report baseline data from a physical activity (PA) intervention for Latina breast cancer survivors, and assess the relationship between PA, fitness, and disability. Eighty-nine Latina breast cancer survivors from San Juan, PR and Houston, TX (age: 55.4 ± 9.9 years; BMI: 29.87 ± 5.62 kg/m 2 ; ≥ 3 months post-treatment) participated in this study. At baseline participants completed fitness testing (six-minute walk test [6MWT], 30-second sit-stand; grip strength, lower and upper extremity and low back strength, shoulder range of motion, balance testing), and assessment of physical activity (PA) and disability. PA was assessed using the International Physical Activity Questionnaire (IPAQ). A subsample (n = 27) received an accelerometer to compare objective versus self-reported PA. Participants exhibited low PA (M = 76.5 MET·minutes/week; SD = 183.4), poor fitness (6MWT M = 436.4 meters, SD = 99.1; 30s sit-stand, M = 11.6 stands, SD = 3.1), and no detectable disability. In an adjusted model lower extremity fitness was associated with PA, with a one repetition increase in sit-to-stand associated with 49 additional minutes of self-reported PA plus walking per week. The correlation between IPAQ moderate-vigorous PA and accelerometer was 0.38 (p = 0.047). Latina breast cancer survivors have low physical activity and fitness levels that increase their risk of disability, cardiometabolic comorbidities, and potential cancer recurrence.

  6. The relationship between inflammatory activity and brain atrophy in natalizumab treated patients

    International Nuclear Information System (INIS)

    Magraner, M.; Coret, F.; Casanova, B.

    2012-01-01

    Objective: To assess the evolution of brain atrophy and its relationship with inflammatory activity in RRMS patients treated with natalizumab. Methods: Eighteen RRMS patients were prospectively followed up for 18 months after starting natalizumab therapy. Patients were monitored monthly and assessed for signs of relapses, adverse events or disability increase. MRI scans were performed before starting natalizumab and every six months. Cross-sectional T2 lesion volume (T2LV) and the normalized brain volume (NBV) at baseline and 18 months MRI scans were calculated using the Steronauta ® and SIENAx softwares, respectively. Longitudinal Percentage of Brain Volume Change (PBVC) was estimated with SIENA. Linkage between inflammatory activity and brain atrophy was studied. Results: Natalizumab reduced ARR by 67% and cumulative CEL by 87.5%. T2 lesion volume decreased from 1000 mm 3 , to 960 mm 3 (p = 0.006) and NBV decreased from 1.55 × 10 5 mm 3 to 1.42 × 10 5 mm 3 (p = 0.025). Global PBVC from baseline to 18 months was −2.5%, predominantly during the first six months (0–6 months PBVC −1.7%; 6–12 months PBVC −0.74%; 12–18 months PBVC −0.50%). The number of relapses before treatment was correlated to the PBVC during the first semester (Pearson's coefficient −0.520, p = 0.003), while the number of basal CEL or baseline T2LV did not correlate with brain atrophy rate. During follow-up, nine patients had clinical or radiological inflammatory activity. Their PBVC was significantly higher in the first semester (−2.3% to −1.1%, p = 0.002). Conclusions: Natalizumab reduced relapse rate and CEL in MRI. Brain atrophy predominated in the first semester and was related to previous inflammatory activity.

  7. Fibromyalgia in patients with other rheumatic diseases: prevalence and relationship with disease activity.

    Science.gov (United States)

    Haliloglu, Sema; Carlioglu, Ayse; Akdeniz, Derya; Karaaslan, Yasar; Kosar, Ali

    2014-09-01

    Fibromyalgia (FM) is a syndrome characterized by chronic widespread pain and the presence of specific tender points. The prevalence of FM has been estimated at 2-7 % of the general global population. The presence of FM in several rheumatic diseases with a structural pathology has been reported as 11-30 %. The objectives of this study were to determine the prevalence of FM and to evaluate the possible relationship between FM existence and disease activity among rheumatic diseases. The study group included 835 patients--197 rheumatoid arthritis (RA), 67 systemic lupus erythematosus (SLE), 119 ankylosing spondylitis (AS), 238 osteoarthritis (OA), 14 familial Mediterranean fever (FMF), 53 Behçet's disease (BD), 71 gout, 25 Sjögren's syndrome (SS), 20 vasculitis, 29 polymyalgia rheumatica (PMR), and two polymyositis (PM)--with or without FM. Recorded information included age, gender, laboratory parameters, presence of fatigue, and disease activity indexes. The prevalence of FM in patients with rheumatologic diseases was found to be 6.6 % for RA, 13.4 % for SLE, 12.6 % for AS, 10.1 % for OA, 5.7 % for BD, 7.1 % for FMF, 12 % for SS, 25 % for vasculitis, 1.4 % for gout, and 6.9 % for PMR. One out of two patients with PM was diagnosed with FM. Some rheumatologic cases (AS, OA) with FM were observed mostly in female patients (p = 0.000). Also, there were significant correlations between disease activity indexes and Fibromyalgia Impact Questionnaire scores for most rheumatologic patients (RA, AS, OA, and BD) (p diseases, and its recognition is important for the optimal management of these diseases. Increased pain, physical limitations, and fatigue may be interpreted as increased activity of these diseases, and a common treatment option is the prescription of higher doses of biologic agents or corticosteroids. Considerations of the FM component in the management of rheumatologic diseases increase the likelihood of the success of the treatment.

  8. The relationship between inflammatory activity and brain atrophy in natalizumab treated patients

    Energy Technology Data Exchange (ETDEWEB)

    Magraner, M., E-mail: majomagbe@ono.com [Multiple Sclerosis Unit, Neurology Service, Hospital Universitari i Politecnic La Fe, Bulevar Sur s/n, 46026 Valencia (Spain); Coret, F., E-mail: coret_fra@gva.es [Multiple Sclerosis Unit, Neurology Service, Hospital Clinic de Valencia, Avda Blasco Ibanez 17, 46010 Valencia (Spain); Casanova, B., E-mail: Casanova_bon@gva.es [Multiple Sclerosis Unit, Neurology Service, Hospital Universitari i Politecnic La Fe, Bulevar Sur s/n, 46026 Valencia (Spain)

    2012-11-15

    Objective: To assess the evolution of brain atrophy and its relationship with inflammatory activity in RRMS patients treated with natalizumab. Methods: Eighteen RRMS patients were prospectively followed up for 18 months after starting natalizumab therapy. Patients were monitored monthly and assessed for signs of relapses, adverse events or disability increase. MRI scans were performed before starting natalizumab and every six months. Cross-sectional T2 lesion volume (T2LV) and the normalized brain volume (NBV) at baseline and 18 months MRI scans were calculated using the Steronauta{sup Registered-Sign} and SIENAx softwares, respectively. Longitudinal Percentage of Brain Volume Change (PBVC) was estimated with SIENA. Linkage between inflammatory activity and brain atrophy was studied. Results: Natalizumab reduced ARR by 67% and cumulative CEL by 87.5%. T2 lesion volume decreased from 1000 mm{sup 3}, to 960 mm{sup 3} (p = 0.006) and NBV decreased from 1.55 Multiplication-Sign 10{sup 5} mm{sup 3} to 1.42 Multiplication-Sign 10{sup 5} mm{sup 3} (p = 0.025). Global PBVC from baseline to 18 months was -2.5%, predominantly during the first six months (0-6 months PBVC -1.7%; 6-12 months PBVC -0.74%; 12-18 months PBVC -0.50%). The number of relapses before treatment was correlated to the PBVC during the first semester (Pearson's coefficient -0.520, p = 0.003), while the number of basal CEL or baseline T2LV did not correlate with brain atrophy rate. During follow-up, nine patients had clinical or radiological inflammatory activity. Their PBVC was significantly higher in the first semester (-2.3% to -1.1%, p = 0.002). Conclusions: Natalizumab reduced relapse rate and CEL in MRI. Brain atrophy predominated in the first semester and was related to previous inflammatory activity.

  9. QUANTITAVE STRUCTURE-ACTIVITY RELATIONSHIP ANALYSIS (QSAR OF ANTIMALARIAL 1,10-PHENANTHROLINE DERIVATIVES COMPOUNDS

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    Ruslin Hadanu

    2010-06-01

    Full Text Available Quantitative Electronic Structure-Activity Relationship (QSAR analysis of a series of 1,10-phenanthroline derivatives as antiplasmodial compounds have been conducted using atomic net charges (q, dipole moment (μ ELUMO, EHOMO, polarizability (α and log P as the descriptors. The descriptors were obtained from computational chemistry method using semi-empirical PM3. Antiplasmodial activities were taken as the activity of the drugs  against  chloroquine-resistant Plasmodium falciparum FCR3 strain and are presented as the value of ln (1/IC50 where IC50 is an effective concentration inhibiting 50% of the parasite growth. The best model of QSAR model was determine by multiple linear regression method and giving equation of QSAR: ln 1/IC50  =  3.732 + (5.098 qC5 + (7.051 qC7 + (36.696 qC9 + (41.467 qC11 -(135.497 qC12 + (0.332 μ -                    (0.170 α + (0.757 log P. The equation was significant on the 95% level with statistical parameters: n=16; r=0.987; r2= 0.975; SE=0.317;  Fcalc/Ftable = 15.337 and gave the PRESS=0.707. Its means that there were only a relatively few deviations between the experimental and theoretical data of antimalarial activity.   Keywords: QSAR, antimalarial, semi-empirical method, 1,10-phenanthroline.

  10. Hypersensitivity pneumonitis in nonhuman primates: studies on the relationship of immunoregulation and disease activity

    International Nuclear Information System (INIS)

    Keller, R.H.; Calvanico, N.J.; Stevens, J.O.

    1982-01-01

    We investigated the relationship of immunoregulation to disease activity in a nonhuman primate model of pigeon breeder's disease. Two Macaca arctoides monkeys developed classical symptoms of hypersensitivity pneumonitis after sensitization and prolonged bronchial challenge, whereas 2 other monkeys remained asymptomatic after in vivo challenge. There were no differences in the percentages of T cells, B cells, monocytes, or FCγ-bearing T cells between symptomatic and asymptomatic animals. Nonetheless, we found a population of concanavalin A-induced, pigeon serum- (PS) induced, and spontaneous T cells that functioned as suppressor cells in autologous in vitro co-cultures in asymptomatic animals that were missing or nonfunctional in symptomatic animals. Monocyte suppressors functioned in both groups. We used low-dose total body irradiation (TBI) to inactivate T suppressor cells. Fifteen radiation units of TBI caused no change in the physical activity, routine chemistries, or blood counts of the 4 animals. After TBI, however, the previously asymptomatic animals developed fever, tachypnea, and signs of pulmonary congestion after in vivo challenge with PS. There was no change in the response to challenge in the symptomatic group. This altered response to in vivo challenge in the previously asymptomatic group persisted for 2 wk after TBI. During this period the difference in in vitro immunoregulatory activity between Con A-induced, PS-induced, and spontaneous T cells in symptomatic and asymptomatic animals disappeared. Monocyte suppressors, however, continued to function in both groups after TBI. these data suggest that the monkey is an appropriate model for studies of human HP and that T cell immunoregulation may be an important element in the pathogenesis and disease activity of HP

  11. Structure, Biology, and Therapeutic Application of Toxin-Antitoxin Systems in Pathogenic Bacteria.

    Science.gov (United States)

    Lee, Ki-Young; Lee, Bong-Jin

    2016-10-22

    Bacterial toxin-antitoxin (TA) systems have received increasing attention for their diverse identities, structures, and functional implications in cell cycle arrest and survival against environmental stresses such as nutrient deficiency, antibiotic treatments, and immune system attacks. In this review, we describe the biological functions and the auto-regulatory mechanisms of six different types of TA systems, among which the type II TA system has been most extensively studied. The functions of type II toxins include mRNA/tRNA cleavage, gyrase/ribosome poison, and protein phosphorylation, which can be neutralized by their cognate antitoxins. We mainly explore the similar but divergent structures of type II TA proteins from 12 important pathogenic bacteria, including various aspects of protein-protein interactions. Accumulating knowledge about the structure-function correlation of TA systems from pathogenic bacteria has facilitated a novel strategy to develop antibiotic drugs that target specific pathogens. These molecules could increase the intrinsic activity of the toxin by artificially interfering with the intermolecular network of the TA systems.

  12. Low-Molecular-Weight Metabolites from Diatoms: Structures, Biological Roles and Biosynthesis

    Directory of Open Access Journals (Sweden)

    Valentin Stonik

    2015-06-01

    Full Text Available Diatoms are abundant and important biological components of the marine environment that biosynthesize diverse natural products. These microalgae are rich in various lipids, carotenoids, sterols and isoprenoids, some of them containing toxins and other metabolites. Several groups of diatom natural products have attracted great interest due to their potential practical application as energy sources (biofuel, valuable food constituents, and prospective materials for nanotechnology. In addition, hydrocarbons, which are used in climate reconstruction, polyamines which participate in biomineralization, new apoptotic agents against tumor cells, attractants and deterrents that regulate the biochemical communications between marine species in seawaters have also been isolated from diatoms. However, chemical studies on these microalgae are complicated by difficulties, connected with obtaining their biomass, and the influence of nutrients and contaminators in their environment as well as by seasonal and climatic factors on the biosynthesis of the corresponding natural products. Overall, the number of chemically studied diatoms is lower than that of other algae, but further studies, particularly those connected with improvements in the isolation and structure elucidation technique as well as the genomics of diatoms, promise both to increase the number of studied species with isolated biologically active natural products and to provide a clearer perception of their biosynthesis.

  13. Exploring the Relationship between Self-Determination Theory, Adults' Barriers to Exercise, and Physical Activity

    Science.gov (United States)

    Ball, James W.; Bice, Matthew R.; Maljak, Kimberly A.

    2017-01-01

    Physical activity is a preventative measure that can help decrease obesity trends. However, many individuals struggle to live a physically active lifestyle. The purpose of this study was to explore the relationships between Self-Determination Theory, adults' barriers to exercise, and those who have met and have not met the Center for Disease…

  14. The Relationship between Leisure Constraints, Constraint Negotiation Strategies and Facilitators with Recreational Sport Activity Participation of College Students

    Science.gov (United States)

    Kocak, Funda

    2017-01-01

    The aim of this study is to determine the constraints in participating the leisure activities for college students, the strategies of negotiation regarding these constraints and the relationship between the facilitators and activity participation. The population of the study consists of currently registered students from Ankara University.…

  15. Fit and Phat: Black College Women and Their Relationship with Physical Activity, Obesity and Campus Recreation Facilities

    Science.gov (United States)

    Carter-Francique, Akilah R.

    2011-01-01

    The purpose of this paper was to recognize factors that contribute to Black female college students adoption of physically active behaviors. In addition, this paper acknowledges the prevalence of obesity in the United States for Black women, and examines the relationship between body mass index, physical activity and use of campus recreation…

  16. Modeling the relationship between physical activity and quality of life in menopausal-aged women: a cross-sectional study.

    Science.gov (United States)

    Javadivala, Zeinab; Kousha, Ahmad; Allahverdipour, Hamid; Asghari Jafarabadi, Mohammad; Tallebian, Hossein

    2013-09-17

    The purpose of the present study was (a) to assess the relationship between physical activity and the intensity and duration of menopausal symptoms, (b) to investigate the relationship between physical activity and the four domains of health-related quality of life (HRQOL) and (c) to assess the relationship between physical activity and chronic diseases. This descriptive-analytical study that was conducted in Tabriz City, Iran. Data were collected in 2012 by personal home-based interviews, using structured questionnaires. All participants (n= 273), who were middle-aged (age range of 40-60 yr) were recruited from two of the 25 urban health service centers' clients, by clustered random sampling allocation. There was a positive significant relationship between Psychological, Social, and Environmental domains of HRQOL with physical activity (Pphysical activity. Diabetic (Pphysical activity would be effective in decreasing menopausal symptoms as well as improving healthy aging and also physical activity promotion as a part of healthy life style promotion programs needs to be improved in communities where women are physically inactive. In addition, women need to be informed about importance of physical activity on their life which it leads to feel healthy aging and pre and post- menopausal stages.

  17. Importance of peers and dating in the development of romantic relationships and sexual activity of young adults with cerebral palsy

    NARCIS (Netherlands)

    Wiegerink, D.J.H.G.; Roebroeck, M.E.; van der Slot, W.M.A.; Stam, H.J.; Cohen-Kettenis, P.T.

    2010-01-01

    Aim: The aim of this study was to describe the peer group activities, romantic relationships, and sexual activity and their interrelations of young adults with cerebral palsy (CP). Method: A cross-sectional study was performed in 87 participants (51 males, 36 females; mean age 20y 4mo, SD 1y 3mo

  18. Noncoded amino acids in protein engineering: Structure-activity relationship studies of hirudin-thrombin interaction.

    Science.gov (United States)

    De Filippis, Vincenzo; Acquasaliente, Laura; Pontarollo, Giulia; Peterle, Daniele

    2018-01-01

    The advent of recombinant DNA technology allowed to site-specifically insert, delete, or mutate almost any amino acid in a given protein, significantly improving our knowledge of protein structure, stability, and function. Nevertheless, a quantitative description of the physical and chemical basis that makes a polypeptide chain to efficiently fold into a stable and functionally active conformation is still elusive. This mainly originates from the fact that nature combined, in a yet unknown manner, different properties (i.e., hydrophobicity, conformational propensity, polarizability, and hydrogen bonding capability) into the 20 standard natural amino acids, thus making difficult, if not impossible, to univocally relate the change in protein stability or function to the alteration of physicochemical properties caused by amino acid exchange(s). In this view, incorporation of noncoded amino acids with tailored side chains, allowing to finely tune the structure at a protein site, would facilitate to dissect the effects of a given mutation in terms of one or a few physicochemical properties, thus much expanding the scope of physical organic chemistry in the study of proteins. In this review, relevant applications from our laboratory will be presented on the use of noncoded amino acids in structure-activity relationships studies of hirudin binding to thrombin. © 2017 International Union of Biochemistry and Molecular Biology, Inc.

  19. Is there any relationship between orthotic usage and functional activities in children with neuromuscular disorders?

    Science.gov (United States)

    Alemdaroğlu, İpek; Gür, Gozde; Bek, Nilgün; Yilmaz, Öznur T; Yakut, Yavuz; Uygur, Fatma; Karaduman, Ayşe

    2014-02-01

    Contractures of Achilles tendons and gastrocnemius muscle deteriorate the performance in daily living activities of patients with neuromuscular diseases. Ankle-foot orthoses help to prevent the progression of deformities and to obtain optimal position of the joints to support standing and walking. To investigate the relationship between orthotic usage and functional activities in pediatric patients with different neuromuscular diseases. Retrospective study. A total of 127 subjects' physical assessment forms were analyzed. Functional level, type of orthoses, falling frequencies, ankle joint range of motion, and timed performance tests were examined in two consecutive dates with an interval of 3 months. A total of 91 patients were using orthoses while 36 patients were not within assessment dates. A total of 64 of 91 (70.3%) patients were diagnosed with Duchenne muscular dystrophy. A total of 81 (89.0%) subjects were using plastic ankle-foot orthoses for positioning at nights and 10 (11%) were using different types of the orthoses (knee-ankle-foot orthoses, dynamic ankle-foot orthoses, and so on) for gait in the study group. Night ankle-foot orthoses were not found to be effective directly on functional performance in children with neuromuscular diseases, although they protect ankle from contractures and may help to correct gait and balance. This retrospective study shows that the positive effects of using an ankle-foot orthosis at night are not reflected in the functional performance of children with neuromuscular diseases. This may be due to the progressive deteriorating nature of the disease.

  20. The Relationship between Logistics Sophistication and Drivers of the Outsourcing of Logistics Activities

    Directory of Open Access Journals (Sweden)

    Peter Wanke

    2008-10-01

    Full Text Available A strong link has been established between operational excellence and the degree of sophistication of logistics organization, a function of factors such as performance monitoring, investment in Information Technology [IT] and the formalization of logistics organization, as proposed in the Bowersox, Daugherty, Dröge, Germain and Rogers (1992 Leading Edge model. At the same time, shippers have been increasingly outsourcing their logistics activities to third party providers. This paper, based on a survey with large Brazilian shippers, addresses a gap in the literature by investigating the relationship between dimensions of logistics organization sophistication and drivers of logistics outsourcing. To this end, the dimensions behind the logistics sophistication construct were first investigated. Results from factor analysis led to the identification of six dimensions of logistics sophistication. By means of multivariate logistical regression analyses it was possible to relate some of these dimensions, such as the formalization of the logistics organization, to certain drivers of the outsourcing of logistics activities of Brazilian shippers, such as cost savings. These results indicate the possibility of segmenting shippers according to characteristics of their logistics organization, which may be particularly useful to logistics service providers.

  1. The dose-response relationship of balance training in physically active older adults.

    Science.gov (United States)

    Maughan, Kristen K; Lowry, Kristin A; Franke, Warren D; Smiley-Oyen, Ann L

    2012-10-01

    A 6-wk group balance-training program was conducted with physically active older adults (based on American College of Sports Medicine requirements) to investigate the effect of dose-related static and dynamic balance-specific training. All participants, age 60-87 yr, continued their regular exercise program while adding balance training in 1 of 3 doses: three 20-min sessions/wk (n = 20), one 20-min session/wk (n = 21), or no balance training (n = 19). Static balance (single-leg-stance, tandem), dynamic balance (alternate stepping, limits of stability), and balance confidence (ABC) were assessed pre- and posttraining. Significant interactions were observed for time in single-leg stance, excursion in limits of stability, and balance confidence, with the greatest increase observed in the group that completed 3 training sessions/wk. The results demonstrate a dose-response relationship indicating that those who are already physically active can improve balance performance with the addition of balance-specific training.

  2. Antiproliferative terpenoids from almond hulls (Prunus dulcis): identification and structure-activity relationships.

    Science.gov (United States)

    Amico, Vincenzo; Barresi, Vincenza; Condorelli, Daniele; Spatafora, Carmela; Tringali, Corrado

    2006-02-08

    Bioassay-guided fractionation of the EtOAc crude extract from Sicilian almond hulls, a waste material from Prunus dulcis crop, allowed identification of 10 constituents, isolated as pure compounds (1-5, 7, and 10) or unseparable mixtures (5 + 6 and 8 + 9). All compounds were subjected to spectroscopic analysis and 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyl tetrazolium bromide bioassay on MCF-7 human breast cancer cells. In addition to the main components oleanolic (1), ursolic (2), and betulinic (3) acids, the 2-hydroxy analogues alphitolic (4), corosolic (5), and maslinic (6) acids, as well as the related aldehydes, namely, betulinic (7), oleanolic (8), and ursolic (9), were identified. From a more polar fraction, the beta-sitosterol 3-O-glucoside (10) was also identified. A sample of commercially available betulin (11) was also included in bioassays as further support to a structure-activity relationship study. Betulinic acid showed antiproliferative activity toward MCF-7 cells (GI50 = 0.27 microM), higher than the anticancer drug 5-fluorouracil.

  3. Cytotoxic constituents of propolis from Myanmar and their structure-activity relationship.

    Science.gov (United States)

    Li, Feng; Awale, Suresh; Tezuka, Yasuhiro; Kadota, Shigetoshi

    2009-12-01

    Thirteen cycloartane-type tritepenes (1-13) and four prenylated flavanones (14-17) isolated from propolis collected in Myanmar, were evaluated for their cytotoxic activity against a panel of six different cancer cell lines; three murine cancer cell lines (colon 26-L5 carcinoma, B16-BL6 melanoma, and Lewis lung carcinoma) and three human cancer cell lines (lung A549 adenocarcinoma, cervix HeLa adenocarcinoma and HT-1080 fibrosarcoma). Among them, a cycloartane-type triterpene, 3alpha,27-dihydroxycycloart-24E-en-26-oic acid (3), showed the most potent cytotoxicity against B16-BL6 cells with an IC(50) value of 5.91 microM, comparable to those of positive controls, doxorubicin (IC(50), 5.66 microM) and 5-fluorouracil (IC(50), 4.88 microM). In addition, (2S)-5,7-dihydroxy-4'-methoxy-8,3'-diprenylflavanone (14) exhibited strong cytotoxicity against all the tested cancer cell lines with the IC(50) values ranging from 14.0 to 26.4 microM. Based on the observed results, the structure-activity relationships are discussed.

  4. Sesquiterpene lactones: Mechanism of antineoplastic activity; relationship of cellular glutathione to cytotoxicity; and disposition

    International Nuclear Information System (INIS)

    Grippo, A.A.

    1987-01-01

    Helenalin, a sesquiterpene lactone, inhibited the growth of P388 lymphocytic and L1210 lymphoid leukemia, and Ehrlich ascites and KB carcinoma cells. The L1210 leukemia cells were most sensitive to the cytotoxic effects of helenalin. Helenalin's antineoplastic effects were due to inhibition of DNA synthesis by suppressing the activities of enzymes involved in this biosynthetic pathway; i.e., IMP dehydrogenase, ribonucleoside diphosphate reductase, thioredoxin complex, GSH disulfide oxidoreductase and DNA polymerase α activities. The relationship of reduced glutathione (GSH) to the cytotoxic effects of helanalin was evaluated. L1210 cells, which were more sensitive to helenalin's toxicity, contained lower basal concentrations of GSH. Helenalin decreased the concentration of reduced glutathione in both L1210 and P388 leukemia cells. Concurrent administration of helanalin with agents reported to raise GSH concentrations did not substantially effect GSH levels, nor were survival times of tumor-bearing mice enhanced. Following intraperitoneal administration of 3 H-plenolin, no radioactive drug and/or metabolite was sequestered in the organs of BDF 1 mice. Approximately 50% of 3 H-plenolin and/or its metabolites were eliminated via urine while lesser amounts of radioactive drug and/or metabolites were eliminated in the feces

  5. Biosynthetically Guided Structure-Activity Relationship Studies of Merochlorin A, an Antibiotic Marine Natural Product.

    Science.gov (United States)

    López-Pérez, Borja; Pepper, Henry P; Ma, Rong; Fawcett, Benjamin J; Pehere, Ashok D; Wei, Qi; Ji, Zengchun; Polyak, Steven W; Dai, Huanqin; Song, Fuhang; Abell, Andrew D; Zhang, Lixin; George, Jonathan H

    2017-12-07

    The onset of new multidrug-resistant strains of bacteria demands continuous development of antibacterial agents with new chemical scaffolds and mechanisms of action. We present the first structure-activity relationship (SAR) study of 16 derivatives of a structurally novel antibiotic merochlorin A that were designed using a biosynthetic blueprint. Our lead compounds are active against several Gram-positive bacteria such as Staphylococcus aureus (SA), methicillin-resistant Staphylococcus aureus (MRSA), vancomycin-resistant Enterococcus faecium (VRE) and Bacillus subtilis, inhibit intracellular growth of Mycobacterium bovis, and are relatively nontoxic to human cell lines. Furthermore, derivative 12 c {(±)-(3aR,4S,5R,10bS)-5-bromo-7,9-dimethoxy-4-methyl-4-(4-methylpent-3-en-1-yl)-2-(propan-2-ylidene)-1,2,3,3a,4,5-hexahydro-6H-5,10b-methanobenzo[e]azulene-6,11-dione} was found to inhibit the growth of Bacillus Calmette-Guérin (BCG)-infected cells at concentrations similar to rifampicin. These results outperform the natural product, underscoring the potential of merochlorin analogues as a new class of antibiotics. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  6. Structure-activity relationship and role of oxygen in the potential antitumour activity of fluoroquinolones in human epithelial cancer cells.

    Science.gov (United States)

    Perucca, Paola; Savio, Monica; Cazzalini, Ornella; Mocchi, Roberto; Maccario, Cristina; Sommatis, Sabrina; Ferraro, Daniela; Pizzala, Roberto; Pretali, Luca; Fasani, Elisa; Albini, Angelo; Stivala, Lucia Anna

    2014-11-01

    The photobehavior of ciprofloxacin, lomefloxacin and ofloxacin fluoroquinolones was investigated using several in vitro methods to assess their cytotoxic, antiproliferative, and genotoxic potential against two human cancer cell lines. We focused our attention on the possible relationship between their chemical structure, O₂ partial pressure and photobiological activity on cancer cells. The three molecules share the main features of most fluoroquinolones, a fluorine in 6 and a piperazino group in 7, but differ at the key position 8, unsubstituted in ciprofloxacin, a fluorine in lomefloxacin and an alkoxy group in ofloxacin. Studies in solution show that ofloxacin has a low photoreactivity; lomefloxacin reacts via aryl cation, ciprofloxacin reacts but not via the cation. In our experiments, ciprofloxacin and lomefloxacin showed a high and comparable potential for photodamaging cells and DNA. Lomefloxacin appeared the most efficient molecule in hypoxia, acting mainly against tumour cell proliferation and generating DNA plasmid photocleavage. Although our results do not directly provide evidence that a carbocation is involved in photodamage induced by lomefloxacin, our data strongly support this hypothesis. This may lead to new and more efficient anti-tumour drugs involving a cation in their mechanism of action. This latter acting independently of oxygen, can target hypoxic tumour tissue. Copyright © 2014 Elsevier B.V. All rights reserved.

  7. A quantitative structure-activity relationship to predict efficacy of granular activated carbon adsorption to control emerging contaminants.

    Science.gov (United States)

    Kennicutt, A R; Morkowchuk, L; Krein, M; Breneman, C M; Kilduff, J E

    2016-08-01

    A quantitative structure-activity relationship was developed to predict the efficacy of carbon adsorption as a control technology for endocrine-disrupting compounds, pharmaceuticals, and components of personal care products, as a tool for water quality professionals to protect public health. Here, we expand previous work to investigate a broad spectrum of molecular descriptors including subdivided surface areas, adjacency and distance matrix descriptors, electrostatic partial charges, potential energy descriptors, conformation-dependent charge descriptors, and Transferable Atom Equivalent (TAE) descriptors that characterize the regional electronic properties of molecules. We compare the efficacy of linear (Partial Least Squares) and non-linear (Support Vector Machine) machine learning methods to describe a broad chemical space and produce a user-friendly model. We employ cross-validation, y-scrambling, and external validation for quality control. The recommended Support Vector Machine model trained on 95 compounds having 23 descriptors offered a good balance between good performance statistics, low error, and low probability of over-fitting while describing a wide range of chemical features. The cross-validated model using a log-uptake (qe) response calculated at an aqueous equilibrium concentration (Ce) of 1 μM described the training dataset with an r(2) of 0.932, had a cross-validated r(2) of 0.833, and an average residual of 0.14 log units.

  8. The relationship between personality types and leisure time activities amongst Casino employees’ workplace expectations

    Directory of Open Access Journals (Sweden)

    Rosa Naude

    2016-06-01

    Full Text Available Orientation: Associations between a person’s character strengths, happiness and well-being can be explained with the overlap that they have with personality. Casino employees’ working hours were and are increasing, which means that their leisure time is decreasing concomitantly, with only 20 hours per week being used in pursuit of leisure activities. Research purpose: The primary purpose of this research was to investigate 1502 casino employees’ personality types and the relationship it has on their leisure life and overall happiness. Motivation for the study: The importance of leisure participation and time to take part in leisure activities, and the effect it has on casino employees’ happiness in the workplace, warrants further investigation. If human resources managers and general management want happier casino employees in the workplace, they should focus on their personality types and make more leisure activities available to them; which will result in a happier workforce. Research design, approach and method: The target population consisted of 3032 casino employees, who received the questionnaires and were given the opportunity to complete the questionnaires anonymously. An availability sampling technique was used, based on the number of casino employees who were willing and available to complete the questionnaires. Main findings and practical/managerial implications: In terms of the structural equation modelling, it was found that the positive personalities such as extraversion and openness to experience correlated well with leisure life and happiness. In this study, the standardised regression weights showed that if an individual has a negative personality, he or she will not necessarily be unhappy. A positive relationship was found between positive personality traits such as cooperativeness and agreeableness and leisure life and happiness. Considering mediation effects, leisure preference was the greatest partial mediator

  9. Relationships between levels of motor coordination, attention and physical activity in children: The mediation model

    Directory of Open Access Journals (Sweden)

    Jakub Kokštejn

    2012-12-01

    Full Text Available BACKGROUND: Current findings suggest that physical activity of children with developmental difficulties may be limited by low level of motor coordination. Motor difficulties are often connected with children suffering from attention deficit disorder. OBJECTIVE: The aim of the study was to find out the level of physical activity (PA in older school-age children with motor difficulties (MD in comparison with children without MD and to reveal possible mediate impact on attention between the level of motor skills and PA in children of this age. METHODS: Participants were divided into two groups: 15 children with MD (age 13.7 ± 1.6 years and 27 children without MD (age 13.3 ± 1.4 years. Motor functions were assessed by means of test battery MABC-2, weekly physical activity by means of Actigraph accelerometer and attention by both d2 and numeric square tests. To estimate the mediation of the attention level we have used Baron's & Kenny's (1986 analysis. RESULTS: In most of the indicators of PA, children with MD reached lower value than those without MD. The differences of statistical significance were found in the number of steps per week and weekdays (d = 0.50 and 0.64 respectively and in PA of a very high intensity (d =2 .00 in boys with and without MD. In girls with MD we have found out significantly less time spent in vigorous intensity PA (d = 0.86. The study results support the hypothesis of developmental motor deficits to be a risk factor for PA in older school-age children. Significant mediation effect of concentration of attention in the relationship between the level of motor skills and PA was observed in three cases - in the relationship between gross motor skills on the one hand, and energy expenditure per week and weekdays, and vigorous intensity PA per week on the other. The amount of mediation effect of attention concentration ranged between 12-22%. CONCLUSION: The study has indicated that children's participation in PA can be

  10. Structure-activity relationship analysis of cytotoxic cyanoguanidines: selection of CHS 828 as candidate drug

    Directory of Open Access Journals (Sweden)

    Gullbo Joachim

    2009-06-01

    ten cell lines were compared. Substances with similar structures correlated well, whilst substances with large differences in molecular structure demonstrated lower correlation coefficients. Conclusion According to this structure-activity relationship (SAR study, CHS 828 meets the requirements for optimal cytotoxic activity for this class of compounds.

  11. Relationships between selective neuronal loss and microglial activation after ischaemic stroke in man.

    Science.gov (United States)

    Morris, Rhiannon S; Simon Jones, P; Alawneh, Josef A; Hong, Young T; Fryer, Tim D; Aigbirhio, Franklin I; Warburton, Elizabeth A; Baron, Jean-Claude

    2018-05-09

    Modern ischaemic stroke management involves intravenous thrombolysis followed by mechanical thrombectomy, which allows markedly higher rates of recanalization and penumbral salvage than thrombolysis alone. However, <50% of treated patients eventually enjoy independent life. It is therefore important to identify complementary therapeutic targets. In rodent models, the salvaged penumbra is consistently affected by selective neuronal loss, which may hinder recovery by interfering with plastic processes, as well as by microglial activation, which may exacerbate neuronal death. However, whether the salvaged penumbra in man is similarly affected is still unclear. Here we determined whether these two processes affect the non-infarcted penumbra in man and, if so, whether they are inter-related. We prospectively recruited patients with (i) acute middle-cerebral artery stroke; (ii) penumbra present on CT perfusion obtained <4.5 h of stroke onset; and (iii) early neurological recovery as a marker of penumbral salvage. PET with 11C-flumazenil and 11C-PK11195, as well as MRI to map the final infarct, were obtained at predefined follow-up times. The presence of selective neuronal loss and microglial activation was determined voxel-wise within the MRI normal-appearing ipsilateral non-infarcted zone and surviving penumbra masks, and their inter-relationship was assessed both across and within patients. Dilated infarct contours were consistently excluded to control for partial volume effects. Across the 16 recruited patients, there was reduced 11C-flumazenil and increased 11C-PK11195 binding in the whole ipsilateral non-infarcted zone (P = 0.04 and 0.02, respectively). Within the non-infarcted penumbra, 11C-flumazenil was also reduced (P = 0.001), but without clear increase in 11C-PK11195 (P = 0.18). There was no significant correlation between 11C-flumazenil and 11C-PK11195 in either compartment. This mechanistic study provides direct evidence for the presence of both neuronal

  12. The Stress-Metabolic Syndrome Relationship in Adolescents: An Examination of the Moderating Potential of Physical Activity.

    Science.gov (United States)

    Holmes, Megan E; Pivarnik, Jim; Pfeiffer, Karin; Maier, Kimberly S; Eisenmann, Joey C; Ewing, Martha

    2016-10-01

    The role of psychosocial stress in the development of obesity and metabolic syndrome is receiving increased attention and has led to examination of whether physical activity may moderate the stress-metabolic syndrome relationship. The current study examined relationships among physical activity, stress, and metabolic syndrome in adolescents. Participants (N = 126; 57 girls, 69 boys) were assessed for anthropometry, psychosocial stress, physical activity, and metabolic syndrome variables; t tests were used to examine sex differences, and regression analysis was used to assess relationships among variables controlling for sex and maturity status. Mean body mass index approached the 75th percentile for both sexes. Typical sex differences were observed for systolic blood pressure, time spent in moderate and vigorous physical activity, and perceived stress. Although stress was not associated with MetS (β = -.001, P = .82), a modest, positive relationship was observed with BMI (β = .20, P = .04). Strong relationships between physical activity and stress with MetS or BMI were not found in this sample. Results may be partially explained by overall good physical health status of the participants. Additional research in groups exhibiting varying degrees of health is needed.

  13. The relationship between plasmapause, solar wind and geomagnetic activity between 2007 and 2011

    Energy Technology Data Exchange (ETDEWEB)

    Verbanac, G. [Zagreb Univ. (Croatia). Dept. of Geophysics; Pierrard, V. [Belgian Institute for Space Aeronomy (Space Physics and STCE), Brussels (Belgium); Univ. Catholique de Louvain, Louvain-La-Neuve (Belgium). TECLIM, Earth and Life Inst.; Darrouzet, F. [Belgian Institute for Space Aeronomy (Space Physics and STCE), Brussels (Belgium); Rauch, J.L.; Decreau, P. [Laboratoire de Physique et Chimie de l' Environnement et de l' Espace (LPC2E), Orleans (France); Bandic, M.

    2015-07-01

    Taking advantage of the Cluster satellite mission and especially the observations made by the instrument WHISPER to deduce the electron number density along the orbit of the satellites, we studied the relationships between the plasmapause positions (L{sub PP}) and the following L{sub PP} indicators: (a) solar wind coupling functions B{sub z} (Z component of the interplanetary magnetic field vector, B, in GSM system), BV (related to the interplanetary electric field; B is the magnitude of the interplanetary magnetic field vector, V is solar wind velocity), and dΦ{sub mp}/dt (which combines different physical processes responsible for the magnetospheric activity) and (b) geomagnetic indices Dst, Ap and AE. The analysis is performed separately for three magnetic local time (MLT) sectors (Sector1 - night sector (01:00-07:00MLT); Sector2 - day sector (07:00-16:00MLT); Sector3 - evening sector (16:00-01:00MLT)) and for all MLTs taken together. All L{sub PP} indicators suggest the faster plasmapause response in the postmidnight sector. Delays in the plasmapause responses (hereafter time lags) are approximately 2-27 h, always increasing from Sector1 to Sector3. The obtained fits clearly resolve the MLT structures. The variability in the plasmapause is the largest for low values of L{sub PP} indicators, especially in Sector2. At low activity levels, L{sub PP} exhibits the largest values on the dayside (in Sector2) and the smallest on the postmidnight side (Sector1). Displacements towards larger values on the evening side (Sector3) and towards lower values on the dayside (Sector2) are identified for enhanced magnetic activity. Our results contribute to constraining the physical mechanisms involved in the plasmapause formation and to further study the still not well understood related issues.

  14. The relationship between plasmapause, solar wind and geomagnetic activity between 2007 and 2011

    International Nuclear Information System (INIS)

    Verbanac, G.; Rauch, J.L.; Decreau, P.; Bandic, M.

    2015-01-01

    Taking advantage of the Cluster satellite mission and especially the observations made by the instrument WHISPER to deduce the electron number density along the orbit of the satellites, we studied the relationships between the plasmapause positions (L PP ) and the following L PP indicators: (a) solar wind coupling functions B z (Z component of the interplanetary magnetic field vector, B, in GSM system), BV (related to the interplanetary electric field; B is the magnitude of the interplanetary magnetic field vector, V is solar wind velocity), and dΦ mp /dt (which combines different physical processes responsible for the magnetospheric activity) and (b) geomagnetic indices Dst, Ap and AE. The analysis is performed separately for three magnetic local time (MLT) sectors (Sector1 - night sector (01:00-07:00MLT); Sector2 - day sector (07:00-16:00MLT); Sector3 - evening sector (16:00-01:00MLT)) and for all MLTs taken together. All L PP indicators suggest the faster plasmapause response in the postmidnight sector. Delays in the plasmapause responses (hereafter time lags) are approximately 2-27 h, always increasing from Sector1 to Sector3. The obtained fits clearly resolve the MLT structures. The variability in the plasmapause is the largest for low values of L PP indicators, especially in Sector2. At low activity levels, L PP exhibits the largest values on the dayside (in Sector2) and the smallest on the postmidnight side (Sector1). Displacements towards larger values on the evening side (Sector3) and towards lower values on the dayside (Sector2) are identified for enhanced magnetic activity. Our results contribute to constraining the physical mechanisms involved in the plasmapause formation and to further study the still not well understood related issues.

  15. The relationship between plasmapause, solar wind and geomagnetic activity between 2007 and 2011

    Directory of Open Access Journals (Sweden)

    G. Verbanac

    2015-10-01

    Full Text Available Taking advantage of the Cluster satellite mission and especially the observations made by the instrument WHISPER to deduce the electron number density along the orbit of the satellites, we studied the relationships between the plasmapause positions (LPP and the following LPP indicators: (a solar wind coupling functions Bz (Z component of the interplanetary magnetic field vector, B, in GSM system, BV (related to the interplanetary electric field; B is the magnitude of the interplanetary magnetic field vector, V is solar wind velocity, and dΦmp/dt (which combines different physical processes responsible for the magnetospheric activity and (b geomagnetic indices Dst, Ap and AE. The analysis is performed separately for three magnetic local time (MLT sectors (Sector1 – night sector (01:00–07:00 MLT; Sector2 – day sector (07:00–16:00 MLT; Sector3 – evening sector (16:00–01:00 MLT and for all MLTs taken together. All LPP indicators suggest the faster plasmapause response in the postmidnight sector. Delays in the plasmapause responses (hereafter time lags are approximately 2–27 h, always increasing from Sector1 to Sector3. The obtained fits clearly resolve the MLT structures. The variability in the plasmapause is the largest for low values of LPP indicators, especially in Sector2. At low activity levels,LPP exhibits the largest values on the dayside (in Sector2 and the smallest on the postmidnight side (Sector1. Displacements towards larger values on the evening side (Sector3 and towards lower values on the dayside (Sector2 are identified for enhanced magnetic activity. Our results contribute to constraining the physical mechanisms involved in the plasmapause formation and to further study the still not well understood related issues.

  16. An automated pulse labelling method for structure-activity relationship studies with antibacterial oxazolidinones.

    Science.gov (United States)

    Eustice, D C; Brittelli, D R; Feldman, P A; Brown, L J; Borkowski, J J; Slee, A M

    1990-01-01

    The 3-aryl-2-oxooxazolidinones are a new class of synthetic antibacterial agents that potently inhibit protein synthesis. An automated pulse labelling method with [3H]-lysine was developed with Bacillus subtilis to obtain additional quantitative activity data for structure-activity relationship studies with the oxazolidinones. Inhibition constants were calculated after a Logit fit of the data into the formula: % of control = 100/(1 + e[-B(X - A)]), where B is the slope of the model, X is the natural log of the inhibitor concentration and A is the natural log of the inhibitor concentration required to inhibit protein synthesis by 50% (ln IC50). When substituents at the 5-methyl position of the heterocyclic ring (B-substituent) were NHCOCH3, OH or Cl, the correlation coefficient was 0.87 between the MIC and IC50 values (for all compounds with MICs less than or equal to 16 micrograms/ml). The D-isomers of DuP 721 (A-substituent = CH3CO) and DuP 105 (A-substituent = CH3SO) gave MICs of 128 micrograms/ml and IC50s of greater than or equal to 50 micrograms/ml for protein synthesis, showing that only the L-isomers were active. By MIC testing, oxazolidinones with the B-substituent of NHCOCH3 and the A-substituent of CH3CO, NO2, CH3S, CH3SO2 or (CH3)2CH had comparable antibacterial potency; however, pulse labelling analysis showed that compounds with an A-substituent of CH3CO or NO2 were more potent inhibitors of protein synthesis.

  17. The relationship between intolerance of uncertainty and anxiety in men on active surveillance for prostate cancer

    Science.gov (United States)

    Tan, Hung-Jui; Marks, Leonard S.; Hoyt, Michael A.; Kwan, Lorna; Filson, Christopher P.; Macairan, Malu; Lieu, Patricia; Litwin, Mark S.; Stanton, Annette L.

    2016-01-01

    Purpose Anxiety may serve as a major barrier to participation in AS. Intolerance of uncertainty—the tendency to perceive the potential for negative events as threatening—has been linked to cancer-related worry. Accordingly, we explored prospectively the relationship of intolerance of uncertainty with anxiety along with other clinical factors among men managed with AS for prostate cancer. Materials and Methods From 2011–2014, 119 men with D’Amico low-risk prostate cancer participating in active surveillance completed the HADS, MAX-PC, IUS, and IPSS surveys. We evaluated the relationship between anxiety and IUS score after adjusting for patient characteristics, cancer information, and IPSS score using bivariable and multivariable analyses. Results A number of men reported clinically significant anxiety on the generalized (n=18, 15.1%) and prostate-cancer-specific (n=17, 14.3%) scales. In bivariable analyses, men with moderate/severe urinary symptoms and higher IUS scores reported more generalized and prostate-cancer-specific anxiety than men with mild urinary symptoms and lower IUS scores, respectively (p≤0.008). Men with depressive symptoms (p=0.024) or family history of prostate cancer (p=0.006) experienced greater generalized anxiety. In multivariable analysis, IUS score was significantly associated with generalized (OR 1.22, 95% CI 1.09–1.38) and prostate-cancerspecific anxiety (OR 1.29, 95% CI 1.13–1.49) while moderate/severe urinary symptoms were associated with prostate-cancer-specific anxiety (OR 6.89, 95% CI 1.33–35.68). Conclusions Intolerance of uncertainty and urinary symptoms may promote anxiety among men on AS for prostate cancer. Patient education, management of lower urinary tract symptoms, and behavioral interventions may lessen anxiety related to uncertainty intolerance and help maintain patient engagement in AS. PMID:26872841

  18. The relationship between metabolic presbycusis and serum paraoxonase/arylesterase activity.

    Science.gov (United States)

    Keleş, Erol; Kapusuz, Zeliha; Gürsu, Mehmet Ferit; Karlıdag, Turgut; Kaygusuz, Irfan; Bulmuş, Funda Gülcü; Yalcın, Sinasi

    2014-01-01

    To determine the presence of a relationship between metabolic presbycusis and serum paraoxonase/arylesterase activity. A total of 30 patients who had been admitted to the Ear, Nose, and Throat (ENT) Clinic of Fırat University Medical Faculty and diagnosed as metabolic presbycusis were included in the study. The control group was composed of 30 healthy volunteers. Pure tone audiometry and impedencemeter were performed on all subjects included in the study at the audiometry laboratory of the ENT clinic. The presence of a regular hearing curve, a symmetrical sensorineural hearing loss more than 25 dB with preserved speech discrimination were accepted as criteria for metabolic presbycusis. Blood samples were drawn from the patients prior to the hearing tests. The sera were separated for measurements of total cholesterol, triglyceride, high-density lipoprotein, very low-density lipoprotein, low-density lipoprotein, human serum paraoxonase and arylesterase levels, respectively. No statistically significant difference was found between the patient and the control groups in terms of age and gender. Paraoxonase, arylesterase and paraoxonase/arylesterase, high-density lipoprotein levels were found to decrease in the study group and the difference was found to be statistically significant compared to the control group (P presbycusis. Furthermore, the results of this study make us think that there could be a relationship between metabolic presbycusis and cardiovascular diseases. In this case, metabolic presbycusis may be a determining parameter in the early diagnosis of cardiovascular diseases. We consider that this study may be the pioneer for further studies conducted with larger patient numbers.

  19. Perceived sports competence mediates the relationship between childhood motor skill proficiency and adolescent physical activity and fitness: a longitudinal assessment

    OpenAIRE

    van Beurden Eric; Morgan Philip J; Barnett Lisa M; Beard John R

    2008-01-01

    Abstract Background The purpose of this paper was to investigate whether perceived sports competence mediates the relationship between childhood motor skill proficiency and subsequent adolescent physical activity and fitness. Methods In 2000, children's motor skill proficiency was assessed as part of a school-based physical activity intervention. In 2006/07, participants were followed up as part of the Physical Activity and Skills Study and completed assessments for perceived sports competenc...

  20. Brief Report: The Relationship of Parental Support and Conflict to Physical Activity in Preadolescents with Type 1 Diabetes

    OpenAIRE

    Mackey, Eleanor Race; Streisand, Randi

    2008-01-01

    Objective To use structural equation modeling to provide a preliminary examination of the relationship between parental support and conflict regarding physical activity behaviors in preadolescents with type 1 diabetes. Method Parent–child dyads (n = 85, M child age = 10.8) completed physical activity items from the Diabetes Family Behavior Scale, Diabetes Related Conflict Scale, and Self-Care Inventory. Children completed physical activity items from the Center for Disease Control's Youth Ris...

  1. The relationship between physical activity and physical self-esteem in adolescents: The role of physical fitness indices

    OpenAIRE

    Haugen, Tommy; Ommundsen, Yngvar; Seiler, Stephen

    2013-01-01

    Publised version of an article from the journal: Pediatric Exercise Science. Also available from Human Kinetics: http://journals.humankinetics.com/pes-back-issues/pes-volume-25-issue-1-february/the-relationship-between-physical-activity-and-physical-self-esteem-in-adolescents-the-role-of-physical-fitness-indices The aim of this study was to investigate if physical fitness (strength/power, endurance, flexibility and coordination) mediates the cross-sectional relationship between physical ac...

  2. The relationship between serum adiponectin and postpartum luteal activity in high-producing dairy cows.

    Science.gov (United States)

    Kafi, Mojtaba; Tamadon, Amin; Saeb, Mehdi

    2015-05-01

    The aims of the present study were to initially determine the pattern of serum adiponectin concentrations during a normal estrous cycle in high-producing postpartum dairy cows and then evaluate the relationship between the serum concentrations of adiponectin and insulin with the commencement of postpartum luteal activity and ovarian activities in clinically healthy high-producing Holstein dairy cows. During a normal estrous cycle of cows (n = 6), serum adiponectin concentrations gradually decreased (P Cows with higher peak of milk yield had lower serum adiponectin concentrations by week 7 postpartum (P = 0.01). Serum adiponectin and insulin concentrations in cows with different postpartum luteal activity (based on the progesterone profile) were evaluated using the following class of cows: normal (≤45 days, n = 11) and delayed (>45 days, n = 11) commencement of luteal activity (C-LA) and four different profiles of normal luteal activity (NLA, n = 5), prolonged luteal phase (n = 6), delayed first ovulation (n = 6), and anovulation (AOV, n = 5). Serum adiponectin concentrations decreased gradually by week 3 postpartum in NLA and then increased; whereas in AOV and delayed first ovulation, they were decreased after week 3 postpartum (P cows was more than that of NLA cows. Insulin concentrations were almost maintained at a stable level in NLA cows (P > 0.05), whereas they increased in the other groups (P cows with C-LA greater than 45 days decreased more than those with C-LA 45 days or less after week 3 postpartum (P = 0.002). Serum adiponectin concentrations at week 7 postpartum were lower in delayed C-LA (P = 0.01). Milk yield in cows with C-LA greater than 45 days increased more than cows with C-LA 45 days or less postpartum (P = 0.002). Insulin concentrations increased relatively in parallel from weeks 1 to 7 postpartum in cows either with C-LA greater than 45 or with C-LA 45 days or less. We showed for the first time the profile of serum adiponectin concentrations

  3. The Relationship between Obesity, Sleep and Physical Activity in Chinese Preschool Children

    Directory of Open Access Journals (Sweden)

    Meimei Ji

    2018-03-01

    more likely to have a higher BMI than female children. Children who were obese were also more likely to have shorter sleep times compared to children of normal weight (p = 0.047. Conclusions: There was a high prevalence of overweight and obesity among the Chinese preschool children in this study. Students also demonstrated poor sleep and physical activity habits. Future research is necessary to explore the relationship between sleep, physical activity and weight status for young children in China.

  4. Relationships between waste physicochemical properties, microbial activity and vegetation at coal ash and sludge disposal sites.

    Science.gov (United States)

    Woch, Marcin W; Radwańska, Magdalena; Stanek, Małgorzata; Łopata, Barbara; Stefanowicz, Anna M

    2018-06-11

    The aim of the study was to assess the relationships between vegetation, physicochemical and microbial properties of substrate at coal ash and sludge disposal sites. The study was performed on 32 plots classified into 7 categories: dried ash sedimentation ponds, dominated by a grass Calamagrostis epigejos (AH-Ce), with the admixture of Pinus sylvestris (AH-CePs) or Robinia pseudoacacia (AH-CeRp), dry ash landfill dominated by Betula pendula and Pinus sylvestris (AD-BpPs) or Salix viminalis (AD-Sv) and coal sludge pond with drier parts dominated by Tussilago farfara (CS-Tf) and the wetter ones by Cyperus flavescens (CS-Cf). Ash sites were covered with soil layer imported as a part of technical reclamation. Ash had relatively high concentrations of some alkali and alkaline earth metals, Mn and pH, while coal sludge had high water and C, S, P and K contents. Concentrations of heavy metals were lower than allowable limits in all substrate types. Microbial biomass and, particularly, enzymatic activity in ash and sludge were generally low. The only exception were CS-Tf plots characterized by the highest microbial biomass, presumably due to large deposits of organic matter that became available for aerobic microbial biomass when water level fell. The properties of ash and sludge adversely affected microbial biomass and enzymatic activity as indicated by significant negative correlations between the content of alkali/alkaline earth metals, heavy metals, and macronutrients with enzymatic activity and/or microbial biomass, as well as positive correlations of these parameters with metabolic quotient (qCO 2 ). Plant species richness and cover were relatively high, which may be partly associated with alleviating influence of soil covering the ash. The effect of the admixture of R. pseudoacacia or P. sylvestris to stands dominated by C. epigejos was smaller than expected. The former species increased NNH 4 , NNO 3 and arylsulfatase activity, while the latter reduced activity of

  5. The Black Hole Mass-Bulge Luminosity Relationship for Active Galactic Nuclei From Reverberation Mapping and Hubble Space Telescope Imaging

    DEFF Research Database (Denmark)

    Bentz, Misty C.; Peterson, Bradley M.; Pogge, Richard W.

    2009-01-01

    We investigate the relationship between black hole mass and bulge luminosity for active galactic nuclei (AGNs) with reverberation-based black hole mass measurements and bulge luminosities from two-dimensional decompositions of Hubble Space Telescope host galaxy images. We find that the slope...... of the relationship for AGNs is 0.76-0.85 with an uncertainty of ~0.1, somewhat shallower than the M BH vprop L 1.0±0.1 relationship that has been fit to nearby quiescent galaxies with dynamical black hole mass measurements. This difference is somewhat perplexing, as the AGN black hole masses include an overall...

  6. Survey of the Relationship Between Activity Energy Expenditure Metabolic Equivalents and Barrier Factors of Physical Activity in the Elderly in Kashan

    OpenAIRE

    Sadrollahi, Ali; Khalili, Zahra; Pour Nazari, Robab; Mohammadi, Majid; Ahmadi Khatir, Maryam; Mossadegh, Najima

    2016-01-01

    Background Physical activity in the elderly is influenced by aspects of aging that cause personal, mental, environmental, and social changes. Increases in factors that are barriers to activity cause physical energy expenditure to decrease. Objectives The aim of the present study was to survey the relationship between energy expenditure in metabolic equivalent units (MET) and factors that are barriers to physical activity in elderly people in Kashan, Iran Methods This is a descriptive analysis...

  7. Structure-thermodynamics-antioxidant activity relationships of selected natural phenolic acids and derivatives: an experimental and theoretical evaluation.

    Science.gov (United States)

    Chen, Yuzhen; Xiao, Huizhi; Zheng, Jie; Liang, Guizhao

    2015-01-01

    Phenolic acids and derivatives have potential biological functions, however, little is known about the structure-activity relationships and the underlying action mechanisms of these phenolic acids to date. Herein we investigate the structure-thermodynamics-antioxidant relationships of 20 natural phenolic acids and derivatives using DPPH• scavenging assay, density functional theory calculations at the B3LYP/6-311++G(d,p) levels of theory, and quantitative structure-activity relationship (QSAR) modeling. Three main working mechanisms (HAT, SETPT and SPLET) are explored in four micro-environments (gas-phase, benzene, water and ethanol). Computed thermodynamics parameters (BDE, IP, PDE, PA and ETE) are compared with the experimental radical scavenging activities against DPPH•. Available theoretical and experimental investigations have demonstrated that the extended delocalization and intra-molecular hydrogen bonds are the two main contributions to the stability of the radicals. The C = O or C = C in COOH, COOR, C = CCOOH and C = CCOOR groups, and orthodiphenolic functionalities are shown to favorably stabilize the specific radical species to enhance the radical scavenging activities, while the presence of the single OH in the ortho position of the COOH group disfavors the activities. HAT is the thermodynamically preferred mechanism in the gas phase and benzene, whereas SPLET in water and ethanol. Furthermore, our QSAR models robustly represent the structure-activity relationships of these explored compounds in polar media.

  8. Structure-function relationships in reconstituted HDL: Focus on antioxidative activity and cholesterol efflux capacity.

    Science.gov (United States)

    Cukier, Alexandre M O; Therond, Patrice; Didichenko, Svetlana A; Guillas, Isabelle; Chapman, M John; Wright, Samuel D; Kontush, Anatol

    2017-09-01

    High-density lipoprotein (HDL) contains multiple components that endow it with biological activities. Apolipoprotein A-I (apoA-I) and surface phospholipids contribute to these activities; however, structure-function relationships in HDL particles remain incompletely characterised. Reconstituted HDLs (rHDLs) were prepared from apoA-I and soy phosphatidylcholine (PC) at molar ratios of 1:50, 1:100 and 1:150. Oxidative status of apoA-I was varied using controlled oxidation of Met112 residue. HDL-mediated inactivation of PC hydroperoxides (PCOOH) derived from mildly pre-oxidized low-density lipoprotein (LDL) was evaluated by HPLC with chemiluminescent detection in HDL+LDL mixtures and re-isolated LDL. Cellular cholesterol efflux was characterised in RAW264.7 macrophages. rHDL inactivated LDL-derived PCOOH in a dose- and time-dependent manner. The capacity of rHDL to both inactivate PCOOH and efflux cholesterol via ATP-binding cassette transporter A1 (ABCA1) increased with increasing apoA-I/PC ratio proportionally to the apoA-I content in rHDL. Controlled oxidation of apoA-I Met112 gradually decreased PCOOH-inactivating capacity of rHDL but increased ABCA1-mediated cellular cholesterol efflux. Increasing apoA-I content in rHDL enhanced its antioxidative activity towards oxidized LDL and cholesterol efflux capacity via ABCA1, whereas oxidation of apoA-I Met112 decreased the antioxidative activity but increased the cholesterol efflux. These findings provide important considerations in the design of future HDL therapeutics. Non-standard abbreviations and acronyms: AAPH, 2,2'-azobis(-amidinopropane) dihydrochloride; ABCA1, ATP-binding cassette transporter A1; apoA-I, apolipoprotein A-I; BHT, butylated hydroxytoluene; CV, cardiovascular; EDTA, ethylenediaminetetraacetic acid; HDL-C, high-density lipoprotein cholesterol; LOOH, lipid hydroperoxides; Met(O), methionine sulfoxide; Met112, methionine 112 residue; Met86, methionine 86 residue; oxLDL, oxidized low

  9. The relationship between physical inactivity and mental wellbeing: Findings from a gamification-based community-wide physical activity intervention.

    Science.gov (United States)

    Harris, Marc Ashley

    2018-01-01

    Mental ill health accounts for 13 per cent of total global disease burden with predictions that depression alone will be the leading cause of disease burden globally by 2030. Poor mental health is consistently associated with deprivation, low income, unemployment, poor education, poorer physical health and increased health-risk behaviour. A plethora of research has examined the relationship between physical activity and mental wellbeing; however, the influence of community-wide gamification-based physical activity interventions on mental wellbeing, to the authors' knowledge, is yet to be explored. In view of this paucity of attention, the current study examined the relationship between physical activity and mental wellbeing pre/post a community-wide, gamification-based intervention. The findings revealed that increases in mental wellbeing were significantly greater for the least active prior to the intervention, and a strong, positive correlation between increase in physical activity and increase in mental wellbeing was observed.

  10. The relationship between physical inactivity and mental wellbeing: Findings from a gamification-based community-wide physical activity intervention

    Directory of Open Access Journals (Sweden)

    Marc Ashley Harris

    2018-01-01

    Full Text Available Mental ill health accounts for 13 per cent of total global disease burden with predictions that depression alone will be the leading cause of disease burden globally by 2030. Poor mental health is consistently associated with deprivation, low income, unemployment, poor education, poorer physical health and increased health-risk behaviour. A plethora of research has examined the relationship between physical activity and mental wellbeing; however, the influence of community-wide gamification-based physical activity interventions on mental wellbeing, to the authors’ knowledge, is yet to be explored. In view of this paucity of attention, the current study examined the relationship between physical activity and mental wellbeing pre/post a community-wide, gamification-based intervention. The findings revealed that increases in mental wellbeing were significantly greater for the least active prior to the intervention, and a strong, positive correlation between increase in physical activity and increase in mental wellbeing was observed.

  11. Relationship between touch sensation of the affected hand and performance of valued activities in individuals with chronic stroke.

    Science.gov (United States)

    Hill, Valerie A; Fisher, Thomas; Schmid, Arlene A; Crabtree, Jeffrey; Page, Stephen J

    2014-01-01

    To investigate the association between touch sensation of the affected hand and performance and satisfaction with performance of valued activities in individuals with chronic stroke. Using a cross-sectional study design, this study correlated factors related to hand sensation and activity performance in individuals with chronic stroke. The Touch Test Evaluators and Canadian Occupational Performance Measure (COPM) were used. Correlations were used to determine the relationships between touch sensation of the affected hand and individuals' performance and satisfaction with performance of valued activities. There was a good to excellent relationship between sensation and performance and satisfaction with performance of valued activities for individuals with intact touch sensation of the affected hand who scored higher on the COPM. There was little to no relationship between touch sensation of the affected hand and performance of valued activities for individuals with impaired sensation. This is the first study to relate touch sensation of the affected hand and performance and satisfaction with performance of valued activities in individuals with stroke. The findings suggest that rehabilitation therapists need to continue to address sensory function in evaluation and intervention as it relates to performance in valued activities. This study serves as a foundation for future research in sensation and performance of valued activities in individuals with chronic stroke.

  12. Structural Biology Center

    Science.gov (United States)

    potential target for cancer therapy. Oncogene. 2018 Jan 4;37(1):8-17. doi: 10.1038/onc.2017.306. Epub 2017 30;9(1):425. doi: 10.1038/s41467-017-02013-1. Previous SBC Highlights: Highlights featured previously

  13. A dense microseismic monitoring network in Korea for uncovering relationship between seismic activity and neotectonic features

    Science.gov (United States)

    Kang, T.; Lee, J. M.; Kim, W.; Jo, B. G.; Chung, T.; Choi, S.

    2012-12-01

    A few tens of surface traces indicating movements in Quaternary were found in the southeastern part of the Korean Peninsula. Following both the geological and engineering definitions, those features are classified into "active", in geology, or "capable", in engineering, faults. On the other hand, the present-day seismicity of the region over a couple of thousand years is indistinguishable on the whole with the rest of the Korean Peninsula. It is therefore of great interest whether the present seismic activity is related to the neotectonic features or not. Either of conclusions is not intuitive in terms of the present state of seismic monitoring network in the region. Thus much interest in monitoring seismicity to provide an improved observation resolution and to lower the event-detection threshold has increased with many observations of the Quaternary faults. We installed a remote, wireless seismograph network which is composed of 20 stations with an average spacing of 10 km. Each station is equipped with a three-component Trillium Compact seismometer and Taurus digitizer. Instrumentation and analysis advancements are now offering better tools for this monitoring. This network is scheduled to be in operation over about one and a half year. In spite of the relatively short observation period, we expect that the high density of the network enables us to monitor seismic events with much lower magnitude threshold compared to the preexisting seismic network in the region. Following the Gutenberg-Richter relationship, the number of events with low magnitude is logarithmically larger than that with high magnitude. Following this rule, we can expect that many of microseismic events may reveal behavior of their causative faults, if any. We report the results of observation which has been performed over a year up to now.

  14. Relationships Among Two Repeated Activity Tests and Aerobic Fitness of Volleyball Players.

    Science.gov (United States)

    Meckel, Yoav; May-Rom, Moran; Ekshtien, Aya; Eisenstein, Tamir; Nemet, Dan; Eliakim, Alon

    2015-08-01

    The purpose of the study was to determine performance indices of a repeated sprint test (RST) and to examine their relationships with performance indices of a repeated jump test (RJT) and with aerobic fitness among trained volleyball players. Sixteen male volleyball players performed RST (6 × 30 m sprints), RJT (6 sets of 6 consecutive jumps), and an aerobic power test (20-m Shuttle Run Test). Performance indices for the RST and the RJT were (a) the ideal 30-m run time (IS), the total run time (TS) of the 6 sprints, and the performance decrement (PD) during the test and (b) the ideal jump height (IJ), the total jump height (TJ) of all the jumps, and the PD during the test, respectively. No significant correlations were found between performance indices of the RST and RJT. Significant correlations were found between PD, IS, and TS in the RST protocol and predicted peak V[Combining Dot Above]O2 (r = -0.60, -0.75, -0.77, respectively). No significant correlations were found between performance indices of the RJT (IJ, TJ, and PD) and peak V[Combining Dot Above]O2. The findings suggest that a selection of repeated activity test protocols should acknowledge the specific technique used in the sport, and that a distinct RJT, rather than the classic RST, is more appropriate for assessing the anaerobic capabilities of volleyball players. The findings also suggest that aerobic fitness plays only a minor role in performance maintenance throughout characteristic repeated jumping activity of a volleyball game.

  15. The Relationship between Fundamental Motor Skill Proficiency and Participation in Organized Sports and Active Recreation in Middle Childhood

    Directory of Open Access Journals (Sweden)

    Stephanie C. Field

    2017-06-01

    Full Text Available Motor skill proficiency in middle childhood is associated with higher physical activity levels at that age and is predictive of adolescent physical activity levels. Much of the previous research in this area has used accelerometry in determining these relationships, and as a result, little is known about what physical activities the children are engaging in. Therefore the aim of this study was to examine rates of participation in physical activities, the relationships between motor proficiency and how often children participate, and if there were gender-based differences in participation, motor skills, or the relationship between these variables. Participants were 400 boys and girls (Mean age = 9 years 6 months in grade 4. Motor skills were assessed using the Test of Gross Motor Development-2 (TGMD-2 and physical activity participation was measured using the Children’s Assessment of Participation and Enjoyment (CAPE. Descriptive statistics, chi-squared analyses, and multivariate analysis of variance (MANOVA were used to examine activity patterns and whether these patterns differed by gender. Correlation coefficients were used to estimate the relationships between fundamental motor skill proficiency and participation. The boys and girls participated in many of the same activities, but girls were more likely to participate in most of the informal physical activities. More boys than girls participated in team sports, boys participated more frequently in team sports, and the boys’ object control and locomotor skill proficiency were significantly associated with participation in team sports. There were some significant associations between motor skills and participation in specific activities; however it is not clear if participation is developing skillfulness or those who are more skilled are engaging and persisting with particular activities.

  16. Representation of molecular structure using quantum topology with inductive logic programming in structure-activity relationships.

    Science.gov (United States)

    Buttingsrud, Bård; Ryeng, Einar; King, Ross D; Alsberg, Bjørn K

    2006-06-01

    The requirement of aligning each individual molecule in a data set severely limits the type of molecules which can be analysed with traditional structure activity relationship (SAR) methods. A method which solves this problem by using relations between objects is inductive logic programming (ILP). Another advantage of this methodology is its ability to include background knowledge as 1st-order logic. However, previous molecular ILP representations have not been effective in describing the electronic structure of molecules. We present a more unified and comprehensive representation based on Richard Bader's quantum topological atoms in molecules (AIM) theory where critical points in the electron density are connected through a network. AIM theory provides a wealth of chemical information about individual atoms and their bond connections enabling a more flexible and chemically relevant representation. To obtain even more relevant rules with higher coverage, we apply manual postprocessing and interpretation of ILP rules. We have tested the usefulness of the new representation in SAR modelling on classifying compounds of low/high mutagenicity and on a set of factor Xa inhibitors of high and low affinity.

  17. The uridine diphosphate glucuronosyltransferases: quantitative structure-activity relationships for hydroxyl polychlorinated biphenyl substrates

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Degao [Dalian University of Technology, Department of Environmental Science and Technology, Dalian (China)

    2005-10-01

    Quantitative structure-activity relationships (QSARs), which relate the glucuronidation of hydroxyl polychlorinated biphenyls (OH-PCBs) - catalyzed by the uridine diphosphate glucuronosyltransferases (UGTs) - to their physicochemical properties and molecular structural parameters, can be used to predict the rate constants and interpret the mechanism of glucuronidation. In this study, QSARs have been developed that use 23 semi-empirical calculated quantum chemical descriptors to predict the logarithms of the constants 1/K{sub m} and V{sub max}, related to enzyme kinetics. A partial least squares regression method was used to select the optimal set of descriptors to minimize the multicollinearity between the descriptors, as well as to maximize the cross-validated coefficient (Q{sup 2} {sub cum}) values. The key descriptors affecting log(1/K{sub m}) were E{sub lumo}- E{sub homo} (the energy gap between the lowest unoccupied molecular orbital and the highest occupied molecular orbital) and q{sub C}{sup -} (the largest negative net atomic charge on a carbon atom), while the key descriptors affecting log V{sub max} were the polarizability {alpha}, the Connolly solvent-excluded volume (CSEV), and logP (the logarithm of the partition coefficient for octanol/water). From the results obtained it can be concluded that hydrophobic and electronic aspects of OH-PCBs are important in the glucuronidation of OH-PCBs. (orig.)

  18. Quantitative Structure--Activity Relationship (QSAR) for the Oxidation of Trace Organic Contaminants by Sulfate Radical.

    Science.gov (United States)

    Xiao, Ruiyang; Ye, Tiantian; Wei, Zongsu; Luo, Shuang; Yang, Zhihui; Spinney, Richard

    2015-11-17

    The sulfate radical anion (SO4•–) based oxidation of trace organic contaminants (TrOCs) has recently received great attention due to its high reactivity and low selectivity. In this study, a meta-analysis was conducted to better understand the role of functional groups on the reactivity between SO4•– and TrOCs. The results indicate that compounds in which electron transfer and addition channels dominate tend to exhibit a faster second-order rate constants (kSO4•–) than that of H–atom abstraction, corroborating the SO4•– reactivity and mechanisms observed in the individual studies. Then, a quantitative structure activity relationship (QSAR) model was developed using a sequential approach with constitutional, geometrical, electrostatic, and quantum chemical descriptors. Two descriptors, ELUMO and EHOMO energy gap (ELUMO–EHOMO) and the ratio of oxygen atoms to carbon atoms (#O:C), were found to mechanistically and statistically affect kSO4•– to a great extent with the standardized QSAR model: ln kSO4•– = 26.8–3.97 × #O:C – 0.746 × (ELUMO–EHOMO). In addition, the correlation analysis indicates that there is no dominant reaction channel for SO4•– reactions with various structurally diverse compounds. Our QSAR model provides a robust predictive tool for estimating emerging micropollutants removal using SO4•– during wastewater treatment processes.

  19. Quantitative Structure activity relationship and risk analysis of some pesticides in the cattle milk

    Directory of Open Access Journals (Sweden)

    Faqir Muhammad*, Ijaz Javed, Masood Akhtar1, Zia-ur-Rahman, Mian Muhammad Awais1, Muhammad Kashif Saleemi2 and Muhammad Irfan Anwar3

    2012-10-01

    Full Text Available Milk of cattle was collected from various localities of Faisalabad, Pakistan. Pesticides concentration was determined by HPLC using solid phase microextraction. The residue analysis revealed that about 40% milk samples were contaminated with pesticides. The mean±SE levels (ppm of cyhalothrin, endosulfan, chlorpyrifos and cypermethrin were 0.38±0.02, 0.26±0.02, 0.072±0.01 and 0.085±0.02, respectively. Quantitative structure activity relationship (QSAR models were used to predict the residues of unknown pesticides in the milk of cattle using their known physicochemical properties such as molecular weight (MW, melting point (MP, and log octanol to water partition coefficient (Ko/w as well as the milk characteristics such as pH, % fat, and specific gravity (SG in this species. The analysis revealed good correlation coefficients (R2 = 0.91 for cattle QSAR model. The coefficient for Ko/w for the studied pesticides was higher in cattle milk. Risk analysis was conducted based upon the determined pesticide residues and their provisional tolerable daily intakes. The daily intake levels of pesticide residues including cyhalothrin, chlorpyrifos and cypermethrin in present study were 3, 11, 2.5 times higher, respectively in cattle milk. This intake of pesticide contaminated milk might pose health hazards to humans in this locality.

  20. Structure-function relationships governing activity and stability of a DNA alkylation damage repair thermostable protein.

    Science.gov (United States)

    Perugino, Giuseppe; Miggiano, Riccardo; Serpe, Mario; Vettone, Antonella; Valenti, Anna; Lahiri, Samarpita; Rossi, Franca; Rossi, Mosè; Rizzi, Menico; Ciaramella, Maria

    2015-10-15

    Alkylated DNA-protein alkyltransferases repair alkylated DNA bases, which are among the most common DNA lesions, and are evolutionary conserved, from prokaryotes to higher eukaryotes. The human ortholog, hAGT, is involved in resistance to alkylating chemotherapy drugs. We report here on the alkylated DNA-protein alkyltransferase, SsOGT, from an archaeal species living at high temperature, a condition that enhances the harmful effect of DNA alkylation. The exceptionally high stability of SsOGT gave us the unique opportunity to perform structural and biochemical analysis of a protein of this class in its post-reaction form. This analysis, along with those performed on SsOGT in its ligand-free and DNA-bound forms, provides insights in the structure-function relationships of the protein before, during and after DNA repair, suggesting a molecular basis for DNA recognition, catalytic activity and protein post-reaction fate, and giving hints on the mechanism of alkylation-induced inactivation of this class of proteins. © The Author(s) 2015. Published by Oxford University Press on behalf of Nucleic Acids Research.

  1. Structure-Activity Relationship Analysis of 3-phenylcoumarin-Based Monoamine Oxidase B Inhibitors

    Science.gov (United States)

    Rauhamäki, Sanna; Postila, Pekka A.; Niinivehmas, Sanna; Kortet, Sami; Schildt, Emmi; Pasanen, Mira; Manivannan, Elangovan; Ahinko, Mira; Koskimies, Pasi; Nyberg, Niina; Huuskonen, Pasi; Multamäki, Elina; Pasanen, Markku; Juvonen, Risto O.; Raunio, Hannu; Huuskonen, Juhani; Pentikäinen, Olli T.

    2018-03-01

    Monoamine oxidase B (MAO-B) catalyzes deamination of monoamines such as neurotransmitters dopamine and norepinephrine. Accordingly, small-molecule MAO-B inhibitors potentially alleviate the symptoms of dopamine-linked neuropathologies such as depression or Parkinson’s disease. Coumarin with a functionalized 3-phenyl ring system is a promising scaffold for building potent MAO-B inhibitors. Here, a vast set of 3-phenylcoumarin derivatives was designed using virtual combinatorial chemistry or rationally de novo and synthesized using microwave chemistry. The derivatives inhibited the MAO-B at 100 nM - 1 µM. The IC50 value of the most potent derivative 1 was 56 nM. A docking-based structure-activity relationship analysis summarizes the atom-level determinants of the MAO-B inhibition by the derivatives. Finally, the cross-reactivity of the derivatives was tested against monoamine oxidase A and a specific subset of enzymes linked to estradiol metabolism, known to have coumarin-based inhibitors. Overall, the results indicate that the 3-phenylcoumarins, especially derivative 1, present unique pharmacological features worth considering in future drug development.

  2. Deciphering structure-activity relationships in a series of Tat/TAR inhibitors.

    Science.gov (United States)

    Pascale, Lise; González, Alejandro López; Di Giorgio, Audrey; Gaysinski, Marc; Teixido Closa, Jordi; Tejedor, Roger Estrada; Azoulay, Stéphane; Patino, Nadia

    2016-11-01

    A series of pentameric "Polyamide Amino Acids" (PAAs) compounds derived from the same trimeric precursor have been synthesized and investigated as HIV TAR RNA ligands, in the absence and in the presence of a Tat fragment. All PAAs bind TAR with similar sub-micromolar affinities but their ability to compete efficiently with the Tat fragment strongly differs, IC50 ranging from 35 nM to >2 μM. While NMR and CD studies reveal that all PAA interact with TAR at the same site and induce globally the same RNA conformational change upon binding, a comparative thermodynamic study of PAA/TAR equilibria highlights distinct TAR binding modes for Tat competitor and non-competitor PAAs. This led us to suggest two distinct interaction modes that have been further validated by molecular modeling studies. While the binding of Tat competitor PAAs induces a contraction at the TAR bulge region, the binding of non-competitor ones widens it. This could account for the distinct PAA ability to compete with Tat fragment. Our work illustrates how comparative thermodynamic studies of a series of RNA ligands of same chemical family are of value for understanding their binding modes and for rationalizing structure-activity relationships.

  3. Relationship between metabolic syndrome and moderate-to-vigorous physical activity in youth.

    Science.gov (United States)

    Machado-Rodrigues, Aristides M; Leite, Neiva; Coelho e Silva, Manuel J; Valente-dos-Santos, João; Martins, Raul A; Mascarenhas, Luis P G; Boguszewski, Margaret C S; Padez, Cristina; Malina, Robert M

    2015-01-01

    Associations of metabolic syndrome (MetS) with lifestyle behaviors in youth is potentially important for identifying subgroups at risk and encourage interventions. This study evaluates the associations among the clustering of metabolic risk factors and moderate-to-vigorous physical activity (MVPA) in youth. The sample comprised 522 girls and 402 boys (N = 924) aged 11 to 17 years. Height, weight, waist circumference (WC), fasting glucose, high-density lipoprotein cholesterol, triglycerides, and blood pressures were measured. Cardiorespiratory fitness (CRF) was assessed using the 20-m shuttle run test. MVPA was estimated with a 3-day diary. Outcome variables were statistically normalized and expressed as z scores. A clustered metabolic risk score was computed as the mean of z scores. Multiple linear regression was used to test associations between metabolic risk and MVPA by sex, adjusted for age, WC, and CRF. After adjustment for potential confounders, MVPA was inversely associated with the clustering of metabolic risk factors in girls, but not in boys; in addition, after adjusting for WC, the statistical model of that relationship was substantially improved in girls. MVPA was independently associated with increased risk of MetS in girls. Additional efforts are needed to encourage research with different analytical approach and standardization of criteria for MetS in youth.

  4. Age-related changes in executive control and their relationships with activity performance in handwriting.

    Science.gov (United States)

    Rosenblum, Sara; Engel-Yeger, Batya; Fogel, Yael

    2013-04-01

    Deterioration in the frontal and prefrontal cortex associated with executive functions (EF) occurs with age and may be associated with changes in daily performance. The aim of the present study was to describe changes occurring with age in Executive Functions (EF) and handwriting activity, as well as to analyze relationships between age, EF and handwriting performance. The study population included 80 healthy participants (aged 31 to 76+) living in the community. After answering five questions about their writing habits, the participants completed the Behavioral Assessment of the Dysexecutive Syndrome (BADS). In addition, they performed a handwriting task on a digitizer included in the Computerized Penmanship Evaluation Tool (ComPET), which provides kinematic measures of the handwriting process. Significant differences were found between the four age groups for both EF and temporal and spatial handwriting measures. A series of regressions indicated that age predicted 35% of the variance of the BADS profile score (EF control) and 32% of the variance of in-air time while writing. The results of this study indicated age effect on both EF control and handwriting performance. Possible implications for further research and clinical evaluation and intervention are discussed. Copyright © 2013 Elsevier B.V. All rights reserved.

  5. The Models of Relationship between Training and Psyche development in Cultural-historical and Activity Approaches

    Directory of Open Access Journals (Sweden)

    Pogozhina I.N.,

    2016-12-01

    Full Text Available The possibility of referring of the psychological theories studying interrelation of training and mental development processes to this or that stage of scientific knowledge formation on the basis of studied objects types and corresponded determination systems as a basic criterion distinguishing the ideals of scientific rationality is justified. General characteristics of classical, non-classical and post-non-classical models, determination of the mechanisms of dissipative systems, requirements for learning and development model building in the context of post-non-classic science paradigm on the criterion of the system features of the object of cognition are described. Domestic psychological school models are compared with associanism, behaviorism, gestalt psychology and Piaget determination models on the number of options allocated to these determinants, types of causal chains and types of links between causal chains. It is shown that cultural-historical approach is situated intermediately between post-non-classical and non-classical models, while activity approach corresponds to post-non-classical understanding of the object of study as complicated self-developing "man-size" system. Determination relationships models developed by L.V.Vygotskii, S.L. Rubinstein, A.N. Leont’ev continue to play the heuristic role at the present stage of scientific development.

  6. Structure-Activity Relationship of the Antimalarial Ozonide Artefenomel (OZ439).

    Science.gov (United States)

    Dong, Yuxiang; Wang, Xiaofang; Kamaraj, Sriraghavan; Bulbule, Vivek J; Chiu, Francis C K; Chollet, Jacques; Dhanasekaran, Manickam; Hein, Christopher D; Papastogiannidis, Petros; Morizzi, Julia; Shackleford, David M; Barker, Helena; Ryan, Eileen; Scheurer, Christian; Tang, Yuanqing; Zhao, Qingjie; Zhou, Lin; White, Karen L; Urwyler, Heinrich; Charman, William N; Matile, Hugues; Wittlin, Sergio; Charman, Susan A; Vennerstrom, Jonathan L

    2017-04-13

    Building on insights gained from the discovery of the antimalarial ozonide arterolane (OZ277), we now describe the structure-activity relationship (SAR) of the antimalarial ozonide artefenomel (OZ439). Primary and secondary amino ozonides had higher metabolic stabilities than tertiary amino ozonides, consistent with their higher pK a and lower log D 7.4 values. For primary amino ozonides, addition of polar functional groups decreased in vivo antimalarial efficacy. For secondary amino ozonides, additional functional groups had variable effects on metabolic stability and efficacy, but the most effective members of this series also had the highest log D 7.4 values. For tertiary amino ozonides, addition of polar functional groups with H-bond donors increased metabolic stability but decreased in vivo antimalarial efficacy. Primary and tertiary amino ozonides with cycloalkyl and heterocycle substructures were superior to their acyclic counterparts. The high curative efficacy of these ozonides was most often associated with high and prolonged plasma exposure, but exposure on its own did not explain the presence or absence of either curative efficacy or in vivo toxicity.

  7. Compound toxicity screening and structure-activity relationship modeling in Escherichia coli.

    Science.gov (United States)

    Planson, Anne-Gaëlle; Carbonell, Pablo; Paillard, Elodie; Pollet, Nicolas; Faulon, Jean-Loup

    2012-03-01

    Synthetic biology and metabolic engineering are used to develop new strategies for producing valuable compounds ranging from therapeutics to biofuels in engineered microorganisms. When developing methods for high-titer production cells, toxicity is an important element to consider. Indeed the production rate can be limited due to toxic intermediates or accumulation of byproducts of the heterologous biosynthetic pathway of interest. Conversely, highly toxic molecules are desired when designing antimicrobials. Compound toxicity in bacteria plays a major role in metabolic engineering as well as in the development of new antibacterial agents. Here, we screened a diversified chemical library of 166 compounds for toxicity in Escherichia coli. The dataset was built using a clustering algorithm maximizing the chemical diversity in the library. The resulting assay data was used to develop a toxicity predictor that we used to assess the toxicity of metabolites throughout the metabolome. This new tool for predicting toxicity can thus be used for fine-tuning heterologous expression and can be integrated in a computational-framework for metabolic pathway design. Many structure-activity relationship tools have been developed for toxicology studies in eukaryotes [Valerio (2009), Toxicol Appl Pharmacol, 241(3): 356-370], however, to the best of our knowledge we present here the first E. coli toxicity prediction web server based on QSAR models (EcoliTox server: http://www.issb.genopole.fr/∼faulon/EcoliTox.php). Copyright © 2011 Wiley Periodicals, Inc.

  8. Quantitative structure-activity relationships for green algae growth inhibition by polymer particles.

    Science.gov (United States)

    Nolte, Tom M; Peijnenburg, Willie J G M; Hendriks, A Jan; van de Meent, Dik

    2017-07-01

    After use and disposal of chemical products, many types of polymer particles end up in the aquatic environment with potential toxic effects to primary producers like green algae. In this study, we have developed Quantitative Structure-Activity Relationships (QSARs) for a set of highly structural diverse polymers which are capable to estimate green algae growth inhibition (EC50). The model (N = 43, R 2  = 0.73, RMSE = 0.28) is a regression-based decision tree using one structural descriptor for each of three polymer classes separated based on charge. The QSAR is applicable to linear homo polymers as well as copolymers and does not require information on the size of the polymer particle or underlying core material. Highly branched polymers, non-nitrogen cationic polymers and polymeric surfactants are not included in the model and thus cannot be evaluated. The model works best for cationic and non-ionic polymers for which cellular adsorption, disruption of the cell wall and photosynthesis inhibition were the mechanisms of action. For anionic polymers, specific properties of the polymer and test characteristics need to be known for detailed assessment. The data and QSAR results for anionic polymers, when combined with molecular dynamics simulations indicated that nutrient depletion is likely the dominant mode of toxicity. Nutrient depletion in turn, is determined by the non-linear interplay between polymer charge density and backbone flexibility. Copyright © 2017 Elsevier Ltd. All rights reserved.

  9. Structure-Activity Relationships for Rates of Aromatic Amine Oxidation by Manganese Dioxide.

    Science.gov (United States)

    Salter-Blanc, Alexandra J; Bylaska, Eric J; Lyon, Molly A; Ness, Stuart C; Tratnyek, Paul G

    2016-05-17

    New energetic compounds are designed to minimize their potential environmental impacts, which includes their transformation and the fate and effects of their transformation products. The nitro groups of energetic compounds are readily reduced to amines, and the resulting aromatic amines are subject to oxidation and coupling reactions. Manganese dioxide (MnO2) is a common environmental oxidant and model system for kinetic studies of aromatic amine oxidation. In this study, a training set of new and previously reported kinetic data for the oxidation of model and energetic-derived aromatic amines was assembled and subjected to correlation analysis against descriptor variables that ranged from general purpose [Hammett σ constants (σ(-)), pKas of the amines, and energies of the highest occupied molecular orbital (EHOMO)] to specific for the likely rate-limiting step [one-electron oxidation potentials (Eox)]. The selection of calculated descriptors (pKa, EHOMO, and Eox) was based on validation with experimental data. All of the correlations gave satisfactory quantitative structure-activity relationships (QSARs), but they improved with the specificity of the descriptor. The scope of correlation analysis was extended beyond MnO2 to include literature data on aromatic amine oxidation by other environmentally relevant oxidants (ozone, chlorine dioxide, and phosphate and carbonate radicals) by correlating relative rate constants (normalized to 4-chloroaniline) to EHOMO (calculated with a modest level of theory).

  10. Structure-Activity Relationships for Rates of Aromatic Amine Oxidation by Manganese Dioxide

    International Nuclear Information System (INIS)

    Salter-Blanc, Alexandra J.; Lyon, Molly A.; Science University, Portland, OR; Ness, Stuart C.; Science University, Portland, OR; Tratnyek, Paul G.; Science University, Portland, OR

    2016-01-01

    New energetic compounds are designed to minimize their potential environmental impacts, which includes their transformation and the fate and effects of their transformation products. The nitro groups of energetic compounds are readily reduced to amines, and the resulting aromatic amines are subject to oxidation and coupling reactions. Manganese dioxide (MnO 2 ) is a common environmental oxidant and model system for kinetic studies of aromatic amine oxidation. Here in this study, a training set of new and previously reported kinetic data for the oxidation of model and energetic-derived aromatic amines was assembled and subjected to correlation analysis against descriptor variables that ranged from general purpose [Hammett σ constants (σ − ), pK a s of the amines, and energies of the highest occupied molecular orbital (E HOMO )] to specific for the likely rate-limiting step [one-electron oxidation potentials (E ox )]. The selection of calculated descriptors (pK a ), E HOMO , and E ox ) was based on validation with experimental data. All of the correlations gave satisfactory quantitative structure-activity relationships (QSARs), but they improved with the specificity of the descriptor. The scope of correlation analysis was extended beyond MnO 2 to include literature data on aromatic amine oxidation by other environmentally relevant oxidants (ozone, chlorine dioxide, and phosphate and carbonate radicals) by correlating relative rate constants (normalized to 4-chloroaniline) to E HOMO (calculated with a modest level of theory).

  11. A categorical structure-activity relationship analysis of the developmental toxicity of antithyroid drugs.

    Science.gov (United States)

    Cunningham, Albert R; Carrasquer, C Alex; Mattison, Donald R

    2009-01-01

    The choice of therapeutic strategies for hyperthyroidism during pregnancy is limited. Surgery and radioiodine are typically avoided, leaving propylthiouracil and methimazole in the US. Carbimazole, a metabolic precursor of methimazole, is available in some countries outside of the US. In the US propylthiouracil is recommended because of concern about developmental toxicity from methimazole and carbimazole. Despite this recommendation, the data on developmental toxicity of all three agents are extremely limited and insufficient to support a policy given the broad use of methimazole and carbimazole around the world. In the absence of new human or animal data we describe the development of a new structure-activity relationship (SAR) model for developmental toxicity using the cat-SAR expert system. The SAR model was developed from data for 323 compounds evaluated for human developmental toxicity with 130 categorized as developmental toxicants and 193 as nontoxicants. Model cross-validation yielded a concordance between observed and predicted results between 79% to 81%. Based on this model, propylthiouracil, methimazole, and carbimazole were observed to share some structural features relating to human developmental toxicity. Thus given the need to treat women with Graves's disease during pregnancy, new molecules with minimized risk for developmental toxicity are needed. To help meet this challenge, the cat-SAR method would be a useful in screening new drug candidates for developmental toxicity as well as for investigating their mechanism of action.

  12. A Categorical Structure-Activity Relationship Analysis of the Developmental Toxicity of Antithyroid Drugs

    Directory of Open Access Journals (Sweden)

    Cunningham AlbertR

    2009-11-01

    Full Text Available The choice of therapeutic strategies for hyperthyroidism during pregnancy is limited. Surgery and radioiodine are typically avoided, leaving propylthiouracil and methimazole in the US. Carbimazole, a metabolic precursor of methimazole, is available in some countries outside of the US. In the US propylthiouracil is recommended because of concern about developmental toxicity from methimazole and carbimazole. Despite this recommendation, the data on developmental toxicity of all three agents are extremely limited and insufficient to support a policy given the broad use of methimazole and carbimazole around the world. In the absence of new human or animal data we describe the development of a new structure-activity relationship (SAR model for developmental toxicity using the cat-SAR expert system. The SAR model was developed from data for 323 compounds evaluated for human developmental toxicity with 130 categorized as developmental toxicants and 193 as nontoxicants. Model cross-validation yielded a concordance between observed and predicted results between 79% to 81%. Based on this model, propylthiouracil, methim