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Sample records for secondary ligands isokinetic

  1. Entangled zinc-ditetrazolate frameworks involving in situ ligand synthesis and topological modulation by various secondary N-donor ligands

    International Nuclear Information System (INIS)

    Li Yunwu; Chen Weilin; Wang Yonghui; Li Yangguang; Wang Enbo

    2009-01-01

    The introduction of various secondary N-donor ligands into an in situ ditetrazolate-ligand synthesis system of terephthalonitrile, NaN 3 and ZnCl 2 led to the formation of three new entangled frameworks Zn(pdtz)(4,4'-bipy).3H 2 O (1), [Zn(pdtz)(bpp)] 2 .3H 2 O (2) and Zn(pdtz) 0.5 (N 3 )(2,2'-bipy) (3) (4,4'-bipy=4,4'-bipyridine; bpp=1,3-bis(4-pyridyl)propane; 2,2'-bipy=2,2'-bipyridine; H 2 pdtz=5,5'-1,4-phenylene-ditetrazole). The formation of pdtz 2- ligand involves the Sharpless [2+3] cycloaddition reaction between terephthalonitrile and NaN 3 in the presence of Zn 2+ ion as a Lewis-acid catalyst under hydrothermal conditions. Compound 1 exhibits a fivefold interpenetrating 3D framework based on the diamondoid topology. Compound 2 displays a twofold parallel interpenetrating framework based on the wavelike individual network. Compound 3 possesses a 2D puckered network. These new Zn-ditetrazolate frameworks are highly dependent on the modulation of different secondary N-donor ligands. Their luminescent properties were investigated. - Graphical abstract: Three new entangled frameworks were prepared by an in situ ditetrazolate-ligand synthesis system assisted with various auxiliary N-donor ligands. The entangled structures can be modulated by different secondary ligands.

  2. Secondary ligand-directed assembly of Co(II) coordination polymers based on a pyridine carboxylate ligand

    International Nuclear Information System (INIS)

    Cao, Ke-Li; Zhang, Yi-Ping; Cai, Yi-Ni; Xu, Xiao-Wei; Feng, Yun-Long

    2014-01-01

    To investigate the influence of hydrogen bonds and secondary ligands on the structures and properties of the resulting frameworks, five new Co(II) compounds have been synthesized by the reactions of Co(II) salts and 3,5-bis(pyridin-4-ylmethoxy)benzoic acid (HL) with four rationally selected dicarboxylic acid ligands. Without secondary ligand, we got one compound [CoL 2 (H 2 O) 2 ] n ·2nH 2 O (1), which possesses a 1D chain structure. In the presence of ancillary ligands, namely, 1,3-adamantanedicarboxylic acid (H 2 adbc), terephthalic acid (H 2 tpa), thiophene-2,5-dicarboxylic acid (H 2 tdc) and 1,4-benzenedithioacetic acid (H 2 bdtc), four 3D structures [Co 2 L 2 (adbc)] n ·nH 2 O (2), [Co 2 L 2 (tpa)] n (3), [Co 2 L 2 (tdc)] n (4), [Co 2 L 2 (bdtc)(H 2 O)] n (5) were obtained, respectively. It can be observed from the architectures of 1–5 that hydrogen bonds and secondary ligands both have great effects on the spatial connective fashions, resulting in the formation of various dimensional compounds. The XRPD, TGA data of title polymers and the magnetic properties for 2 and 5 have also been investigated. - Graphical abstract: The structural differences show that the ancillary ligands have great effects on the spatial connective fashions, resulting in the formation of various dimensional compounds. - Highlights: • Five new Co(II) coordination polymers have been synthesized by solvothermal reactions based on 3,5-bis(pyridin-4-ylmethoxy)benzoic acid (HL). • The long-flexible ligand (HL) is a good candidate to produce interpenetrating architectures. • The secondary dicarboxylic acid ligands play important roles in the spatial connective fashions and the formation of various dimensional compounds. • The magnetism studies show that both 2 and 5 exhibit antiferromagnetic interactions

  3. Isokinetic sampler; Amostrador isocinetico

    Energy Technology Data Exchange (ETDEWEB)

    Andrade, Luis Cesar C. de; Santos, Antonio Carlos dos [PETROBRAS Transporte S.A. (TRANSPETRO), Rio de Janeiro, RJ (Brazil); Barrio, Lara B.A. del [AZ Armaturen do Brasil Ltda., Itatiba, SP (Brazil); Silva, Claudio B. da C. e; Silva, Ricardo R. da [PETROBRAS, Rio de Janeiro, RJ (Brazil). Centro de Pesquisas

    2005-07-01

    The Center of Research Leopoldo A. Miguez de Melo - CENPES - in association with AZ Armaturen Company do Brasil and TRANSPETRO developed and tested an Isokinetic sampler. This work presents the sampling principles and the results and performance of the tests realized in the 'Sitio de Testes de Atalaia' and in one of the terminals of bunker transfer of TRANSPETRO - 'Terminal Aquaviario da Baia de Guanabara'. In the 'Sitio de Testes' the products used were oil and water with BSW from 5% to 97% and in the terminal were tested samplings of bunker with ranges viscosities between (MF 180 to 380). (author)

  4. Secbase: database module to retrieve secondary structure elements with ligand binding motifs.

    Science.gov (United States)

    Koch, Oliver; Cole, Jason; Block, Peter; Klebe, Gerhard

    2009-10-01

    Secbase is presented as a novel extension module of Relibase. It integrates the information about secondary structure elements into the retrieval facilities of Relibase. The data are accessible via the extended Relibase user interface, and integrated retrieval queries can be addressed using an extended version of Reliscript. The primary information about alpha-helices and beta-sheets is used as provided by the PDB. Furthermore, a uniform classification of all turn families, based on recent clustering methods, and a new helix assignment that is based on this turn classification has been included. Algorithms to analyze the geometric features of helices and beta-strands were also implemented. To demonstrate the performance of the Secbase implementation, some application examples are given. They provide new insights into the involvement of secondary structure elements in ligand binding. A survey of water molecules detected next to the N-terminus of helices is analyzed to show their involvement in ligand binding. Additionally, the parallel oriented NH groups at the alpha-helix N-termini provide special binding motifs to bind particular ligand functional groups with two adjacent oxygen atoms, e.g., as found in negatively charged carboxylate or phosphate groups, respectively. The present study also shows that the specific structure of the first turn of alpha-helices provides a suitable explanation for stabilizing charged structures. The magnitude of the overall helix macrodipole seems to have no or only a minor influence on binding. Furthermore, an overview of the involvement of secondary structure elements with the recognition of some important endogenous ligands such as cofactors shows some distinct preference for particular binding motifs and amino acids.

  5. Chiral ligands derived from monoterpenes: application in the synthesis of optically pure secondary alcohols via asymmetric catalysis.

    Science.gov (United States)

    El Alami, Mohammed Samir Ibn; El Amrani, Mohamed Amin; Agbossou-Niedercorn, Francine; Suisse, Isabelle; Mortreux, André

    2015-01-19

    The preparation of optically pure secondary alcohols in the presence of catalysts based on chiral ligands derived from monoterpenes, such as pinenes, limonenes and carenes, is reviewed. A wide variety of these ligands has been synthesized and used in several catalytic reactions, including hydrogen transfer, C-C bond formation via addition of organozinc compounds to aldehydes, hydrosilylation, and oxazaborolidine reduction, leading to high activities and enantioselectivities. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  6. The reliabilty of isokinetic strength measurement

    OpenAIRE

    Kadlec, Miroslav

    2011-01-01

    Title: Reliability of isometric and isokinetic strength testing in the knee flexion and extension Objectives: To compare the reliability of isometric and isokinetic testing of the knee strength in flexion and extension Methods: I used intraclass correlation coefficient and Pearson's correlation coefficient. Results: I have discovered that the reliability measured on isokinetic and isometric dynamometer is high. Furthermore the reliability of the maximum strength measurement was higher with-us...

  7. Structure and properties of silver sulfate complexes derived from dipyridyl methylthio ligands with secondary donor site

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Wen-Hua; Yan, Hao-Jie; Chen, Hui; Liu, Rui-Heng; Li, Ai-Min; Wang, Guo [Beijing Key Laboratory for Optical Materials and Photonic Devices, Department of Chemistry, Capital Normal University, Beijing 100048 (China); Wan, Chong-Qing, E-mail: wancq@cnu.edu.cn [Beijing Key Laboratory for Optical Materials and Photonic Devices, Department of Chemistry, Capital Normal University, Beijing 100048 (China); State Key Laboratory of Structural Chemistry in China, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian 350002 (China)

    2017-06-15

    Dipyridyl sulphide ligands 4-(pyridin-4-ylmethylthio)pyridine (abbreviated as L1) and 3-(pyridin-4-ylmethylthio)pyridine (abbreviated as L2) have been designed and used as μ-{sub N},{sub N}-bridging linkages to construct coordination polymers with free –S–CH{sub 2}– groups as secondary donor sites. By use solvent control method, coordination polymers ([Ag{sub 3}SO{sub 4}(L1){sub 3}](Cl)·4.5H{sub 2}O){sub ∞}(1), ([Ag{sub 2}SO{sub 4}(L1){sub 2}]·6H{sub 2}O·2CH{sub 3}OH){sub ∞}(2), ([Ag{sub 2}SO{sub 4}(L2){sub 2}]·H{sub 2}O){sub ∞}(3) and ([Ag{sub 4}(SO{sub 4}){sub 2}(L2){sub 4}]·5H{sub 2}O){sub ∞}(4) with different architectures were obtained. Complexes 1, 3 and 4 feature 1D channel with different sizes and structures. Complex 1 exhibits guest exchange by THF and 1,4-dioxane, and Hg{sup 2+} sorption ability from solution due to its relative larger channel and available bonding sites of –S– exposed to the channel region. All complexes have been characterized through single-crystal and powder X-ray diffraction (PXRD), FT-IR spectra, X-ray photoelectron spectroscopy (XPS), elemental and thermogravimetric analyses. The guest exchange and Hg{sup 2+} sorption were monitored and identified, and the structure-property relationship of coordination polymers 1–4 are discussed. - Graphical abstract: Coordination polymers of silver(I) sulfate with secondary donor sites are shown guest exchange property and Hg{sup 2+} absorb ability from solution. This work provides a new method to construct functional materials with potential application. - Highlights: • New example of constructing functional coordination polymer with secondary donor methylthio group. • Guest exchange and interesting Hg(II) absorb ability from solution are investigated. • New method to construct functional materials with potential application.

  8. Polymorphism of Ag29(BDT)12(TPP)43- cluster: interactions of secondary ligands and their effect on solid state luminescence.

    Science.gov (United States)

    Nag, Abhijit; Chakraborty, Papri; Bodiuzzaman, Mohammad; Ahuja, Tripti; Antharjanam, Sudhadevi; Pradeep, Thalappil

    2018-05-31

    We present the first example of polymorphism (cubic & trigonal) in single crystals of an atomically precise monolayer protected cluster, Ag29(BDT)12(TPP)43-. We demonstrate that C-Hπ interactions of the secondary ligands (TPP) are dominant in a cubic lattice compared to a trigonal lattice, resulting in a greater rigidity of the structure, which in turn, results in a higher luminescence efficiency in it.

  9. INTERSESSION RELIABILITY OF UPPER EXTREMITY ISOKINETIC PUSH-PULL TESTING.

    Science.gov (United States)

    Riemann, Bryan L; Davis, Sarah E; Huet, Kevin; Davies, George J

    2016-02-01

    Based on the frequency pushing and pulling patterns are used in functional activities, there is a need to establish an objective method of quantifying the muscle performance characteristics associated with these motions, particularly during the later stages of rehabilitation as criteria for discharge. While isokinetic assessment offers an approach to quantifying muscle performance, little is known about closed kinetic chain (CKC) isokinetic testing of the upper extremity (UE). To determine the intersession reliability of isokinetic upper extremity measurement of pushing and pulling peak force and average power at slow (0.24 m/s), medium (0.43 m/s) and fast (0.61 m/s) velocities in healthy young adults. The secondary purpose was to compare pushing and pulling peak force (PF) and average power (AP) between the upper extremity limbs (dominant, non-dominant) across the three velocities. Twenty-four physically active men and women completed a test-retest (>96 hours) protocol in order to establish isokinetic UE CKC reliability of PF and AP during five maximal push and pull repetitions at three velocities. Both limb and speed orders were randomized between subjects. High test-retest relative reliability using intraclass correlation coefficients (ICC2, 1) were revealed for PF (.91-.97) and AP (.85-.95) across velocities, limbs and directions. PF typical error (% coefficient of variation) ranged from 6.1% to 11.3% while AP ranged from 9.9% to 26.7%. PF decreased significantly (p pushing were significantly greater than pulling at all velocities, however the push-pull differences in PF became less as velocity increased. There were no significant differences identified between the dominant and nondominant limbs. Isokinetically derived UE CKC push-pull PF and AP are reliable measures. The lack of limb differences in healthy normal participants suggests that clinicians can consider bilateral comparisons when interpreting test performance. The increase in pushing PF and

  10. Stability Constants of Mixed Ligand Complexes of Transition Metal(II Ions with Salicylidene-4-methoxyaniline as Primary Ligand and 5-Bromosalicylidene-4-nitroaniline as Secondary Ligand

    Directory of Open Access Journals (Sweden)

    N. G. Nadkarni

    2011-01-01

    Full Text Available Binary and ternary complexes of the type M-Y and M-X-Y [M = Mn(II, Ni(II, Cu(II and Zn(II; X = salicylidene-4-methoxyaniline and Y=5-bromosalicylidene-4-nitroaniline] have been examined pH-metrically at 27±0.5 °C and at constant ionic strength, μ= 0.1 M (KCl in 75 : 25(v/v 1,4-dioxne-water medium. The stability constants for binary (M-Y and ternary (M-X-Y systems were calculated. The relative stability (Δ log KT values of the ternary complexes with corresponding binary complexes for all the metal(II ions in the present study found to be negative indicating that ternary 1:1:1 (M-X-Y complexes are less stable than binary 1:1 (M-Y complexes. In the ternary system studied, the order of stability constants of mixed ligand complexes with respect to the metal ions was found to be Cu(II > NI(II > Mn(II > Zn(II; which is same as in the corresponding binary (M-Y systems.

  11. Binary and ternary chelates of Sc(III), Y(III) and La(III) with ethylenediamine tetraacetic acid as primary ligand and substituted salicylic acids as secondary ligands

    Energy Technology Data Exchange (ETDEWEB)

    Pandey, A K; Chandra, M; Agarwala, B V; Dey, A K [Allahabad Univ. (India). Chemical Labs.

    1980-02-01

    Study of ternary complex formation of several tripositive metal ions viz. Sc(III), Y(III) and La(III) with ethylenediamine tetraacetic acid (EDTA) as a primary ligand and 5-chlorosalicylic acid (CSA) or 3,5-dibromosalicylic acid (DBSA) as secondary ligands by pH-metric titration technique is reported. The stability order of metal chelates with respect to ligands is observed to be DBSA>CSA and with respect to metal ions Sc(III)>Y(III)>La(III).

  12. Synthesis, spectroscopic, DFT calculations and biological activity studies of ruthenium carbonyl complexes with 2-picolinic acid and a secondary ligand

    Science.gov (United States)

    Shohayeb, Shahera M.; Mohamed, Rania G.; Moustafa, H.; El-Medani, Samir M.

    2016-09-01

    Thermal reaction of [Ru3(CO)12] with 2-picolinic acid (Hpic) in the absence and presence of a secondary ligand (pyridine, Py, bipyridine, Bipy, or thiourea, Tu) was investigated. Four complexes with molecular formulae: [Ru(CO)3(Hpic)], 1, [Ru2(CO)5(Hpic)(Py)], 2, [Ru2(CO)5(Hpic)(Tu)], 3 and [Ru2(CO)4(Hpic)(Bipy)], 4, were isolated. All complexes were characterized based on elemental analyses, IR, 1H NMR, magnetic studies, mass spectrometry and thermal analysis. The ligand and its complexes have been screened for antibacterial activities. Density Functional Theory (DFT) calculations at the B3LYP/6-311G (d,p)_ level of theory have been carried out to investigate the equilibrium geometry of the ligands. The optimized geometry parameters of the complexes were evaluated using B3LYP method and LANL2DZ basis set. The extent of natural charge population (core, valence and rydberg), exact electronic configuration, total Lewis and total non-Lewis are estimated and discussed in terms of natural bond orbitals (NBO) analysis.

  13. Selected isokinetic tests in knee injury prevention

    Directory of Open Access Journals (Sweden)

    W Pilis

    2010-03-01

    Full Text Available Ensuing from isokinetic measurements, the conventional Hcon/Qcon ratio of muscle balance is used as an index for comparing proper relations between the values of strength of knee flexors and extensor muscle. Its abnormal values might indicate pathology of the musculotendinous complex. The aim of the study was to present the possibility of using this ratio as one of the objective identifiers enabling the assessment of knee injury risk in sports. All participants (n=48 were divided into 3 groups: group A (n=16, healthy competitors, group B (n=16, athletes with minor injuries, group C (n=16, competitors with serious injuries, depending on the degree of knee injury. All subjects performed an isokinetic test for knee extensors and flexors at angular velocities of 60°/s and 120°/s. Average peak torque (APT value of knee flexors and extensors, and the value of Hcon/Qcon ratio was analyzed. Both values were calculated in relation to body mass (Nm/kg. Bilateral comparison of isokinetic test parameters confirmed the decrease of quadriceps muscle strength values for the injured extremity in groups B and C. Statistically significant difference was noted for Hcon/Qcon ratio between group A and C, as well as B and C. Hence, the value of conventional Hcon/Qcon ratio can be used for the prevention of sports related injuries.

  14. Rapid synthesis of an electron-deficient t-BuPHOX ligand: cross-coupling of aryl bromides with secondary phosphine oxides

    KAUST Repository

    McDougal, Nolan T.

    2010-10-01

    Herein an efficient and direct copper-catalyzed coupling of oxazoline-containing aryl bromides with electron-deficient secondary phosphine oxides is reported. The resulting tertiary phosphine oxides can be reduced to prepare a range of PHOX ligands. The presented strategy is a useful alternative to known methods for constructing PHOX derivatives.

  15. Rapid synthesis of an electron-deficient t-BuPHOX ligand: cross-coupling of aryl bromides with secondary phosphine oxides

    KAUST Repository

    McDougal, Nolan T.; Streuff, Jan; Mukherjee, Herschel; Virgil, Scott C.; Stoltz, Brian M.

    2010-01-01

    Herein an efficient and direct copper-catalyzed coupling of oxazoline-containing aryl bromides with electron-deficient secondary phosphine oxides is reported. The resulting tertiary phosphine oxides can be reduced to prepare a range of PHOX ligands. The presented strategy is a useful alternative to known methods for constructing PHOX derivatives.

  16. Combined effects of myofeedback and isokinetic training on hand ...

    African Journals Online (AJOL)

    Combined effects of myofeedback and isokinetic training on hand function in spastic hemiplegic children. ... Both groups received a designed physical therapy program with isokinetic training for the triceps brachii muscle for 60 min, in addition group B received myofeedback training. Results: The post treatment results ...

  17. In silico profiling for secondary metabolites from Lepidium meyenii (maca) by the pharmacophore and ligand-shape-based joint approach.

    Science.gov (United States)

    Yi, Fan; Tan, Xiao-Lei; Yan, Xin; Liu, Hai-Bo

    2016-01-01

    Lepidium meyenii Walpers (maca) is an herb known as a traditional nutritional supplement and widely used in Peru, North America, and Europe to enhance human fertility and treat osteoporosis. The secondary metabolites of maca, namely, maca alkaloids, macaenes, and macamides, are bioactive compounds, but their targets are undefined. The pharmacophore-based PharmaDB targets database screening joint the ligand shape similarity-based WEGA validation approach is proposed to predict the targets of these unique constituents and was performed using Discovery Studio 4.5 and PharmaDB. A compounds-targets-diseases network was established using Cytoscape 3.2. These suitable targets and their genes were calculated and analyzed using ingenuity pathway analysis and GeneMANIA. Certain targets were identified in osteoporosis (8 targets), prostate cancer (9 targets), and kidney diseases (11 targets). This was the first study to identify the targets of these bioactive compounds in maca for cardiovascular diseases (29 targets). The compound with the most targets (46) was an amide alkaloid (MA-24). In silico target fishing identified maca's traditional effects on treatment and prevention of osteoporosis, prostate cancer, and kidney diseases, and its potential function of treating cardiovascular diseases, as the most important of this herb's possible activities.

  18. A meta-selective C-H borylation directed by a secondary interaction between ligand and substrate

    Science.gov (United States)

    Kuninobu, Yoichiro; Ida, Haruka; Nishi, Mitsumi; Kanai, Motomu

    2015-09-01

    Regioselective C-H bond transformations are potentially the most efficient method for the synthesis of organic molecules. However, the presence of many C-H bonds in organic molecules and the high activation barrier for these reactions make these transformations difficult. Directing groups in the reaction substrate are often used to control regioselectivity, which has been especially successful for the ortho-selective functionalization of aromatic substrates. Here, we describe an iridium-catalysed meta-selective C-H borylation of aromatic compounds using a newly designed catalytic system. The bipyridine-derived ligand that binds iridium contains a pendant urea moiety. A secondary interaction between this urea and a hydrogen-bond acceptor in the substrate places the iridium in close proximity to the meta-C-H bond and thus controls the regioselectivity. 1H NMR studies and control experiments support the participation of hydrogen bonds in inducing regioselectivity. Reversible direction of the catalyst through hydrogen bonds is a versatile concept for regioselective C-H transformations.

  19. Isokinetic muscle strength and readiness to return to sport following anterior cruciate ligament reconstruction: is there an association? A systematic review and a protocol recommendation.

    Science.gov (United States)

    Undheim, Marit Baste; Cosgrave, Ciaran; King, Enda; Strike, Siobhán; Marshall, Brendan; Falvey, Éanna; Franklyn-Miller, Andrew

    2015-10-01

    Following anterior cruciate ligament reconstruction (ACLR), strength is a key variable in regaining full function of the knee. Isokinetic strength is commonly used as part of the return to sport (RTS) criteria. We systematically reviewed the isokinetic strength evaluation protocols that are currently being used following ACLR. A secondary aim was to suggest an isokinetic protocol that could meet RTS criteria. Articles were searched using ScienceDirect, PubMed and Sage Journals Online, combined with cross-checked reference lists of the publications. Protocol data and outcome measurements and RTS criteria were extracted from each article included in the review. 39 studies met the inclusion criteria and reported their isokinetic strength evaluation protocol following ACLR. The variables that were most commonly used were concentric/concentric mode of contraction (31 studies), angular velocity of 60°/s (29 studies), 3-5 repetitions (24 studies), range of motion of 0-90° (6 studies), and using gravity correction (9 studies). 8 studies reported strength limb symmetry index scores as part of their RTS criteria. There was no standardised isokinetic protocol following ACLR; isokinetic strength measures have not been validated as useful predictors of successful RTS. We propose a standard protocol to allow consistency of testing and accurate comparison of future research. Published by the BMJ Publishing Group Limited. For permission to use (where not already granted under a licence) please go to http://group.bmj.com/group/rights-licensing/permissions.

  20. Isokinetic knee strength qualities as predictors of jumping performance in high-level volleyball athletes: multiple regression approach.

    Science.gov (United States)

    Sattler, Tine; Sekulic, Damir; Spasic, Miodrag; Osmankac, Nedzad; Vicente João, Paulo; Dervisevic, Edvin; Hadzic, Vedran

    2016-01-01

    Previous investigations noted potential importance of isokinetic strength in rapid muscular performances, such as jumping. This study aimed to identify the influence of isokinetic-knee-strength on specific jumping performance in volleyball. The secondary aim of the study was to evaluate reliability and validity of the two volleyball-specific jumping tests. The sample comprised 67 female (21.96±3.79 years; 68.26±8.52 kg; 174.43±6.85 cm) and 99 male (23.62±5.27 years; 84.83±10.37 kg; 189.01±7.21 cm) high- volleyball players who competed in 1st and 2nd National Division. Subjects were randomly divided into validation (N.=55 and 33 for males and females, respectively) and cross-validation subsamples (N.=54 and 34 for males and females, respectively). Set of predictors included isokinetic tests, to evaluate the eccentric and concentric strength capacities of the knee extensors, and flexors for dominant and non-dominant leg. The main outcome measure for the isokinetic testing was peak torque (PT) which was later normalized for body mass and expressed as PT/Kg. Block-jump and spike-jump performances were measured over three trials, and observed as criteria. Forward stepwise multiple regressions were calculated for validation subsamples and then cross-validated. Cross validation included correlations between and t-test differences between observed and predicted scores; and Bland Altman graphics. Jumping tests were found to be reliable (spike jump: ICC of 0.79 and 0.86; block-jump: ICC of 0.86 and 0.90; for males and females, respectively), and their validity was confirmed by significant t-test differences between 1st vs. 2nd division players. Isokinetic variables were found to be significant predictors of jumping performance in females, but not among males. In females, the isokinetic-knee measures were shown to be stronger and more valid predictors of the block-jump (42% and 64% of the explained variance for validation and cross-validation subsample, respectively

  1. The Effects of Multiple-Joint Isokinetic Resistance Training on Maximal Isokinetic and Dynamic Muscle Strength and Local Muscular Endurance.

    Science.gov (United States)

    Ratamess, Nicholas A; Beller, Noah A; Gonzalez, Adam M; Spatz, Gregory E; Hoffman, Jay R; Ross, Ryan E; Faigenbaum, Avery D; Kang, Jie

    2016-03-01

    The transfer of training effects of multiple-joint isokinetic resistance training to dynamic exercise performance remain poorly understood. Thus, the purpose of the present study was to investigate the magnitude of isokinetic and dynamic one repetition-maximum (1RM) strength and local muscular endurance increases after 6 weeks of multiple-joint isokinetic resistance training. Seventeen women were randomly assigned to either an isokinetic resistance training group (IRT) or a non-exercising control group (CTL). The IRT group underwent 6 weeks of training (2 days per week) consisting of 5 sets of 6-10 repetitions at 75-85% of subjects' peak strength for the isokinetic chest press and seated row exercises at an average linear velocity of 0.15 m s(-1) [3-sec concentric (CON) and 3-sec eccentric (ECC) phases]. Peak CON and ECC force during the chest press and row, 1RM bench press and bent-over row, and maximum number of modified push-ups were assessed pre and post training. A 2 x 2 analysis of variance with repeated measures and Tukey's post hoc tests were used for data analysis. The results showed that 1RM bench press (from 38.6 ± 6.7 to 43.0 ± 5.9 kg), 1RM bent-over row (from 40.4 ± 7.7 to 45.5 ± 7.5 kg), and the maximal number of modified push-ups (from 39.5 ± 13.6 to 55.3 ± 13.1 repetitions) increased significantly only in the IRT group. Peak isokinetic CON and ECC force in the chest press and row significantly increased in the IRT group. No differences were shown in the CTL group for any measure. These data indicate 6 weeks of multiple-joint isokinetic resistance training increases dynamic muscle strength and local muscular endurance performance in addition to specific isokinetic strength gains in women. Key pointsMultiple-joint isokinetic resistance training increases dynamic maximal muscular strength, local muscular endurance, and maximal isokinetic strength in women.Multiple-joint isokinetic resistance training increased 1RM strength in the bench press (by

  2. The Effects of Multiple-Joint Isokinetic Resistance Training on Maximal Isokinetic and Dynamic Muscle Strength and Local Muscular Endurance

    Science.gov (United States)

    Ratamess, Nicholas A.; Beller, Noah A.; Gonzalez, Adam M.; Spatz, Gregory E.; Hoffman, Jay R.; Ross, Ryan E.; Faigenbaum, Avery D.; Kang, Jie

    2016-01-01

    The transfer of training effects of multiple-joint isokinetic resistance training to dynamic exercise performance remain poorly understood. Thus, the purpose of the present study was to investigate the magnitude of isokinetic and dynamic one repetition-maximum (1RM) strength and local muscular endurance increases after 6 weeks of multiple-joint isokinetic resistance training. Seventeen women were randomly assigned to either an isokinetic resistance training group (IRT) or a non-exercising control group (CTL). The IRT group underwent 6 weeks of training (2 days per week) consisting of 5 sets of 6-10 repetitions at 75-85% of subjects’ peak strength for the isokinetic chest press and seated row exercises at an average linear velocity of 0.15 m s-1 [3-sec concentric (CON) and 3-sec eccentric (ECC) phases]. Peak CON and ECC force during the chest press and row, 1RM bench press and bent-over row, and maximum number of modified push-ups were assessed pre and post training. A 2 x 2 analysis of variance with repeated measures and Tukey’s post hoc tests were used for data analysis. The results showed that 1RM bench press (from 38.6 ± 6.7 to 43.0 ± 5.9 kg), 1RM bent-over row (from 40.4 ± 7.7 to 45.5 ± 7.5 kg), and the maximal number of modified push-ups (from 39.5 ± 13.6 to 55.3 ± 13.1 repetitions) increased significantly only in the IRT group. Peak isokinetic CON and ECC force in the chest press and row significantly increased in the IRT group. No differences were shown in the CTL group for any measure. These data indicate 6 weeks of multiple-joint isokinetic resistance training increases dynamic muscle strength and local muscular endurance performance in addition to specific isokinetic strength gains in women. Key points Multiple-joint isokinetic resistance training increases dynamic maximal muscular strength, local muscular endurance, and maximal isokinetic strength in women. Multiple-joint isokinetic resistance training increased 1RM strength in the bench press

  3. Isokinetic Testing in Evaluation Rehabilitation Outcome After ACL Reconstruction

    OpenAIRE

    Cvjetkovic, Dragana Dragicevic; Bijeljac, Sinisa; Palija, Stanislav; Talic, Goran; Radulovic, Tatjana Nozica; Kosanovic, Milkica Glogovac; Manojlovic, Slavko

    2015-01-01

    Introduction: Numerous rehab protocols have been used in rehabilitation after ACL reconstruction. Isokinetic testing is an objective way to evaluate dynamic stability of the knee joint that estimates the quality of rehabilitation outcome after ACL reconstruction. Our investigation goal was to show importance of isokinetic testing in evaluation thigh muscle strength in patients which underwent ACL reconstruction and rehabilitation protocol. Subjects and methods: In prospective study, we evalua...

  4. Isokinetic Testing in Evaluation Rehabilitation Outcome After ACL Reconstruction.

    Science.gov (United States)

    Cvjetkovic, Dragana Dragicevic; Bijeljac, Sinisa; Palija, Stanislav; Talic, Goran; Radulovic, Tatjana Nozica; Kosanovic, Milkica Glogovac; Manojlovic, Slavko

    2015-02-01

    Numerous rehab protocols have been used in rehabilitation after ACL reconstruction. Isokinetic testing is an objective way to evaluate dynamic stability of the knee joint that estimates the quality of rehabilitation outcome after ACL reconstruction. Our investigation goal was to show importance of isokinetic testing in evaluation thigh muscle strength in patients which underwent ACL reconstruction and rehabilitation protocol. In prospective study, we evaluated 40 subjects which were divided into two groups. Experimental group consisted of 20 recreational males which underwent ACL reconstruction with hamstring tendon and rehabilitation protocol 6 months before isokinetic testing. Control group (20 subjects) consisted of healthy recreational males. In all subjects knee muscle testing was performed on a Biodex System 4 Pro isokinetic dynamo-meter et velocities of 60°/s and 180°/s. We followed average peak torque to body weight (PT/BW) and classic H/Q ratio. In statistical analysis Student's T test was used. There were statistically significant differences between groups in all evaluated parameters except of the mean value of PT/BW of the quadriceps et velocity of 60°/s (p>0.05). Isokinetic testing of dynamic stabilizers of the knee is need in diagnostic and treatment thigh muscle imbalance. We believe that isokinetic testing is an objective parameter for return to sport activities after ACL reconstruction.

  5. The Effects of Multiple-Joint Isokinetic Resistance Training on Maximal Isokinetic and Dynamic Muscle Strength and Local Muscular Endurance

    Directory of Open Access Journals (Sweden)

    Nicholas A. Ratamess, Noah A. Beller, Adam M. Gonzalez, Gregory E. Spatz, Jay R. Hoffman, Ryan E. Ross, Avery D. Faigenbaum, Jie Kang

    2016-03-01

    Full Text Available The transfer of training effects of multiple-joint isokinetic resistance training to dynamic exercise performance remain poorly understood. Thus, the purpose of the present study was to investigate the magnitude of isokinetic and dynamic one repetition-maximum (1RM strength and local muscular endurance increases after 6 weeks of multiple-joint isokinetic resistance training. Seventeen women were randomly assigned to either an isokinetic resistance training group (IRT or a non-exercising control group (CTL. The IRT group underwent 6 weeks of training (2 days per week consisting of 5 sets of 6-10 repetitions at 75-85% of subjects’ peak strength for the isokinetic chest press and seated row exercises at an average linear velocity of 0.15 m s-1 [3-sec concentric (CON and 3-sec eccentric (ECC phases]. Peak CON and ECC force during the chest press and row, 1RM bench press and bent-over row, and maximum number of modified push-ups were assessed pre and post training. A 2 x 2 analysis of variance with repeated measures and Tukey’s post hoc tests were used for data analysis. The results showed that 1RM bench press (from 38.6 ± 6.7 to 43.0 ± 5.9 kg, 1RM bent-over row (from 40.4 ± 7.7 to 45.5 ± 7.5 kg, and the maximal number of modified push-ups (from 39.5 ± 13.6 to 55.3 ± 13.1 repetitions increased significantly only in the IRT group. Peak isokinetic CON and ECC force in the chest press and row significantly increased in the IRT group. No differences were shown in the CTL group for any measure. These data indicate 6 weeks of multiple-joint isokinetic resistance training increases dynamic muscle strength and local muscular endurance performance in addition to specific isokinetic strength gains in women.

  6. Single-Leg Hop Test Performance and Isokinetic Knee Strength After Anterior Cruciate Ligament Reconstruction in Athletes.

    Science.gov (United States)

    Sueyoshi, Ted; Nakahata, Akihiro; Emoto, Gen; Yuasa, Tomoki

    2017-11-01

    Isokinetic strength and hop tests are commonly used to assess athletes' readiness to return to sport after knee surgery. The purpose of this study was to investigate the results of single-leg hop and isokinetic knee strength testing in athletes who underwent anterior cruciate ligament reconstruction (ACLR) upon returning to sport participation as well as to study the correlation between these 2 test batteries. The secondary purpose was to compare the test results by graft type (patellar tendon or hamstring). It was hypothesized that there would be no statistically significant limb difference in either isokinetic knee strength or single-leg hop tests, that there would be a moderate to strong correlation between the 2 test batteries, and that there would be no significant difference between graft types. Cross-sectional study; Level of evidence, 3. Twenty-nine high school and collegiate athletes who underwent ACLR participated in this study. At the time of return to full sport participation, a series of hop tests and knee extension/flexion isokinetic strength measurements were conducted. The results were analyzed using analysis of variance and Pearson correlation ( r ). The timed 6-m hop test was the only hop test that showed a significant difference between the involved and uninvolved limbs (2.3 and 2.2 seconds, respectively; P = .02). A significant difference between limbs in knee strength was found for flexion peak torque/body weight at 180 deg/s ( P = .03), flexion total work/body weight at 180 deg/s ( P = .04), and flexion peak torque/body weight at 300 deg/s ( P = .03). The strongest correlation between the hop tests and knee strength was found between the total distance of the hop tests and flexion total work/body weight at 300 deg/s ( r = 0.69) and between the timed 6-m hop test and flexion peak torque/body weight at 300 deg/s ( r = -0.54). There was no statistically significant difference in hop test performance or isokinetic knee strength between graft types

  7. Enthalpy-entropy compensation and the isokinetic temperature in ...

    Indian Academy of Sciences (India)

    Enthalpy-entropy compensation supposes that differences in activation enthalpy delta-H-++ for different reactions (or, typically inbiochemistry, the same reaction catalysed by enzymes obtained from different species) may be compensated for bydifferences in activation entropy delta-S-++. At the isokinetic temperature the ...

  8. Isokinetic hamstring and quadriceps muscle strength profiles of elite ...

    African Journals Online (AJOL)

    Football players are at risk of lower limb injuries, specifically hamstring muscle strains and ACL injuries due to muscle imbalances. This was a descriptive study assessing the isokinetic hamstring and quadriceps muscle strength and endurance in 28 elite, male, South African football players. Muscle strength was tested at 60 ...

  9. Combined effects of myofeedback and isokinetic training on hand ...

    African Journals Online (AJOL)

    Khaled A. Olama

    2012-04-25

    Apr 25, 2012 ... Subjects and methods: Thirty spastic hemiplegic children from both sexes ranging in age from ... physical therapy program with isokinetic training for the triceps brachii muscle for 60 min, in ... The Egyptian Journal of Medical Human Genetics ... than a third of all cases of CP, and the resulting impairments.

  10. Thoracic posture, shoulder muscle activation patterns and isokinetic ...

    African Journals Online (AJOL)

    Background. Shoulder injuries are the most severe injuries in rugby union players, accounting for almost 20% of injuries related to the sport and resulting in lost playing hours. Objective. To profile the thoracic posture, scapular muscle activation patterns and rotator cuff muscle isokinetic strength of semi-professional

  11. Posture and isokinetic shoulder strength in female water polo players

    African Journals Online (AJOL)

    Background: Being overhead athletes, water polo players can present with muscular imbalances of the shoulder, between the internal rotators (IR) and external rotators (ER), leading to changes in posture and an increased risk of injury. Objectives: To assess posture and isokinetic shoulder strength of female club-level ...

  12. Influence of visual feedback on knee extensor isokinetic concentric ...

    African Journals Online (AJOL)

    Isokinetic normative data can be invaluable in identifying an individual's strengths and weaknesses, and thus lead to a more effective use of the individual's time to minimise or overcome his weaknesses while maintaining or improving existing strength. However, visual feedback (VF) may significantly affect the result of ...

  13. The reliability of data produced by isokinetic dynamometry (IKD) of ...

    African Journals Online (AJOL)

    To investigate the feasibility of using isolated knee performance to measure the f-v profile of human muscle in vivo, we were using isokinetic dynamometry (IKD) technique that span the entire f-v profile of skeletal muscle. With institutional ethics approval, eleven healthy males (mean ± SD: age, 24.9 ± 3.1 years; body mass, ...

  14. Isokinetic Leg Strength and Power in Elite Handball Players

    Science.gov (United States)

    González-Ravé, José M.; Juárez, Daniel; Rubio-Arias, Jacobo A.; Clemente-Suarez, Vicente J; Martinez-Valencia, María A; Abian-Vicen, Javier

    2014-01-01

    Isokinetic strength evaluation of the knee flexion and extension in concentric mode of contraction is an important part of the comprehensive evaluation of athletes. The aims of this study were to evaluate the isokinetic knee peak torque in both the extension and flexion movement in the dominant and non-dominant leg, and the relationship with jumping performance. Twelve elite male handball players from the top Spanish handball division voluntary participated in the study (age 27.68 ± 4.12 years; body mass 92.89 ± 12.34 kg; body height 1.90 ± 0.05 m). The knee extensor and flexor muscle peak torque of each leg were concentrically measured at 60º/s and 180º/s with an isokinetic dynamometer. The Squat Jump and Countermovement Jump were performed on a force platform to determine power and vertical jump height. Non-significant differences were observed between legs in the isokinetic knee extension (dominant= 2.91 ± 0.53 Nm/kg vs non-dominant = 2.70 ± 0.47 Nm/kg at 60º/s; dominant = 1.90 ± 0.31 Nm/kg vs non-dominant = 1.83 ± 0.29 Nm/kg at 180º/s) and flexion peak torques (dominant = 1.76 ± 0.29 Nm/kg vs non-dominant = 1.72 ± 0.39 Nm/kg at 60º/s; dominant = 1.30 ± 0.23 Nm/kg vs non-dominant = 1.27 ± 0.35 Nm/kg at 180º/s). Low and non-significant correlation coefficients were found between the isokinetic peak torques and vertical jumping performance (SJ = 31.21 ± 4.32 cm; CMJ = 35.89 ± 4.20 cm). Similar isokinetic strength was observed between the legs; therefore, no relationship was found between the isokinetic knee flexion and extension peak torques as well as vertical jumping performance in elite handball players. PMID:25114749

  15. Isokinetic leg strength and power in elite handball players.

    Science.gov (United States)

    González-Ravé, José M; Juárez, Daniel; Rubio-Arias, Jacobo A; Clemente-Suarez, Vicente J; Martinez-Valencia, María A; Abian-Vicen, Javier

    2014-06-28

    Isokinetic strength evaluation of the knee flexion and extension in concentric mode of contraction is an important part of the comprehensive evaluation of athletes. The aims of this study were to evaluate the isokinetic knee peak torque in both the extension and flexion movement in the dominant and non-dominant leg, and the relationship with jumping performance. Twelve elite male handball players from the top Spanish handball division voluntary participated in the study (age 27.68 ± 4.12 years; body mass 92.89 ± 12.34 kg; body height 1.90 ± 0.05 m). The knee extensor and flexor muscle peak torque of each leg were concentrically measured at 60º/s and 180º/s with an isokinetic dynamometer. The Squat Jump and Countermovement Jump were performed on a force platform to determine power and vertical jump height. Non-significant differences were observed between legs in the isokinetic knee extension (dominant= 2.91 ± 0.53 Nm/kg vs non-dominant = 2.70 ± 0.47 Nm/kg at 60º/s; dominant = 1.90 ± 0.31 Nm/kg vs non-dominant = 1.83 ± 0.29 Nm/kg at 180º/s) and flexion peak torques (dominant = 1.76 ± 0.29 Nm/kg vs non-dominant = 1.72 ± 0.39 Nm/kg at 60º/s; dominant = 1.30 ± 0.23 Nm/kg vs non-dominant = 1.27 ± 0.35 Nm/kg at 180º/s). Low and non-significant correlation coefficients were found between the isokinetic peak torques and vertical jumping performance (SJ = 31.21 ± 4.32 cm; CMJ = 35.89 ± 4.20 cm). Similar isokinetic strength was observed between the legs; therefore, no relationship was found between the isokinetic knee flexion and extension peak torques as well as vertical jumping performance in elite handball players.

  16. [Changes in the secondary and tertiary structure of serum albumin in interactions with ligands of various structures].

    Science.gov (United States)

    Trinus, F P; Braver-Chernobul'skaia, B S; Luĭk, A I; Boldeskul, A E; Velichko, A N

    1984-01-01

    High affinity interactions between blood serum albumin and five substances of various chemical structure, exhibiting distinct physiological activity, were accompanied by alterations in the protein tertiary structure, while the albumin secondary structure was involved in conformational transformation after less effective affinity binding.

  17. Isokinetic evaluation of knee muscles in soccer players: discriminant analysis

    Directory of Open Access Journals (Sweden)

    Bruno Fles Mazuquin

    2015-10-01

    Full Text Available ABSTRACTIntroduction:Muscle activity in soccer players can be measured by isokinetic dynamometer, which is a reliable tool for assessing human performance.Objectives:To perform isokinetic analyses and to determine which variables differentiate the under-17 (U17 soccer category from the professional (PRO.Methods:Thirty four players were assessed (n=17 for each category. The isokinetic variables used for the knee extension-flexion analysis were: peak torque (Nm, total work (J, average power (W, angle of peak torque (deg., agonist/ antagonist ratio (%, measured for three velocities (60°/s, 120°/s and 300°/s, with each series containing five repetitions. Three Wilks' Lambda discriminant analyses were performed, to identify which variables were more significant for the definition of each of the categories.Results:The discriminative variables at 60°/s in the PRO category were: extension peak torque, flexion total work, extension average power and agonist/antagonist ratio; and for the U17s were: extension total work, flexion peak torque and flexion average power. At 120°/s for the PRO category the discriminant variables were: flexion peak torque and extension average power; for the U17s they were: extension total work and flexion average power. Finally at 300°/s, the variables found in the PRO and U17 categories respectively were: extension average power and extension total work.Conclusion:Isokinetic variables for flexion and extension knee muscles were able to significantly discriminate between PRO and U17 soccer players.

  18. THE EFFECT OF CREATINE SUPPLEMENTATION ON ATHLETE ISOKINETIC PERFORMANCE

    OpenAIRE

    Erkan Faruk ŞİRİN; Suzan YALÇIN

    2009-01-01

    The purpose of this study is to find the effects of Creatin Monohydrate (CrH2O) on athlete performance (isokinetic power measured as a total workout) used as an ergojenic aid in long-term (6 weeks) supplementation. There are 38 participants willing to join to the study. Their ages are between 20 and 27. All of them are choosed from active athletes. From the findings of this study; all the participants’ in the creatin group have increased the total workout production in all cycles of isokineti...

  19. Isokinetic Strength Profile of Elite Female Handball Players

    Directory of Open Access Journals (Sweden)

    Xaverova Zuzana

    2015-12-01

    Full Text Available Systematic assessment of muscle strength of the lower extremities throughout the annual training cycle in athletes is crucial from a performance perspective for the optimization of the training process, as well as a health perspective with regard to injury prevention. The main aim of the present study was to determine isokinetic muscle strength of the knee flexors and extensors in female handball players at the beginning of a preparatory period and to assess whether there were any differences between players of different performance levels. The performance level was expressed by means of membership of the Women’s Junior National Handball Team (JNT, n=8 or the Women’s National Handball Team (NT, n=9. The isokinetic peak torque during concentric and eccentric single-joint knee flexion and extension was measured at angular velocities of 60, 180, 240°/s (concentric and 60°/s (eccentric. The Mann- Whitney test showed no significant differences in the peak torques or ipsilateral ratios between the two groups. The bilateral force deficit (BFD for concentric extension at 240°/s was significantly higher in the JNT compared with the NT (p=0.04; d=1.02. However, the results of individual evaluation show that the BFD was more frequent in the NT in most measurements. A high BFD was evident in the eccentric mode in both groups highlighting a need for particular strengthening. With regard to low strength ratios a prevention programme should be suggested for both observed groups of professional female handball players to reduce the risk of injury.

  20. Isokinetic Strength Profile of Elite Female Handball Players.

    Science.gov (United States)

    Xaverova, Zuzana; Dirnberger, Johannes; Lehnert, Michal; Belka, Jan; Wagner, Herbert; Orechovska, Karolina

    2015-12-22

    Systematic assessment of muscle strength of the lower extremities throughout the annual training cycle in athletes is crucial from a performance perspective for the optimization of the training process, as well as a health perspective with regard to injury prevention. The main aim of the present study was to determine isokinetic muscle strength of the knee flexors and extensors in female handball players at the beginning of a preparatory period and to assess whether there were any differences between players of different performance levels. The performance level was expressed by means of membership of the Women's Junior National Handball Team (JNT, n=8) or the Women's National Handball Team (NT, n=9). The isokinetic peak torque during concentric and eccentric single-joint knee flexion and extension was measured at angular velocities of 60, 180, 240°/s (concentric) and 60°/s (eccentric). The Mann-Whitney test showed no significant differences in the peak torques or ipsilateral ratios between the two groups. The bilateral force deficit (BFD) for concentric extension at 240°/s was significantly higher in the JNT compared with the NT (p=0.04; d=1.02). However, the results of individual evaluation show that the BFD was more frequent in the NT in most measurements. A high BFD was evident in the eccentric mode in both groups highlighting a need for particular strengthening. With regard to low strength ratios a prevention programme should be suggested for both observed groups of professional female handball players to reduce the risk of injury.

  1. Shoulder rotator isokinetic strength profile in young swimmers

    Directory of Open Access Journals (Sweden)

    Nuno Miguel Prazeres Batalha

    2012-08-01

    Full Text Available DOI: http://dx.doi.org/10.5007/1980-0037.2012v14n5p545  Considering that some studies suggest that shoulder rotators muscle imbal­ances are related to joint pain and injury, and that there are no normative data for young swimmers, the aim of this study was: i to describe the muscle balance, fatigue and isokinetic strength profile of the shoulder rotators in young swimmers; ii to compare the results between swimmers and a group of young non-practitioners; iii to contribute to the acquisition of normative data of unilateral ratios of shoulder rotators. We evaluated the shoulder rotators concentric strength and unilateral ratios (ratio between torque of external and internal rotators of 60 swimmers (age: 14.55 ± 0.5 years old; body mass: 61.16 ± 7.08 kg and 60 non-practitioners (age: 14.62 ± 0.49 years old; body mass: 60.22 ± 10.01 kg. The evaluation was performed in the sitting position (90° abduction and elbow flexion at 60º.s-1 and 180º.s-1 angular speeds using an isokinetic dynamometer (Biodex System 3. The results of the fatigue ratios revealed no differences between the groups. Swimmers showed unilateral ratios of 73.39 ± 17.26% in the dominant limb (DL and 77.89 ± 15,23% in the non-dominant limb (NDL for assessments at 60º.s-1. At 180º.s-1, ratios were 74.77± 13.99% for DL and 70.11 ± 14.57% for NDL. Swimmers presented greater muscle imbalance, and differed from non-practitioners in the ability to produce power with the internal rotators, which was significantly higher in the former group.

  2. Neural and morphological adaptations of vastus lateralis and vastus medialis muscles to isokinetic eccentric training

    Directory of Open Access Journals (Sweden)

    Rodrigo de Azevedo Franke

    2014-09-01

    Full Text Available Vastus lateralis (VL and vastus medialis (VM are frequently targeted in conditioning/rehabilitation programs due to their role in patellar stabilization during knee extension. This study assessed neural and muscular adaptations in these two muscles after an isokinetic eccentric training program. Twenty healthy men underwent a four-week control period followed by a 12-week period of isokinetic eccentric training. Ultrasound evaluations of VL and VM muscle thickness at rest and electromyographic evaluations during maximal isometric tests were used to assess the morphological and neural properties, respectively. No morphological and neural changes were found throughout the control period, whereas both muscles showed significant increases in thickness (VL = 6.9%; p .05 post-training. Isokinetic eccentric training produces neural and greater morphological adaptations in VM compared to VL, which shows that synergistic muscles respond differently to an eccentric isokinetic strength training program

  3. The Effects of Isokinetic Strength Training on Strength at Different Angular Velocities: a Pilot Study

    Directory of Open Access Journals (Sweden)

    Tuğba Kocahan

    2017-09-01

    Conclusion: It was shown that angular velocity is important in isokinetic training, and that training at high angular velocities provides strength increases at lower angular velocities, but would not increase strength at angular velocities above the training level. For this reason, it is thought that in the preparation of an isokinetic strength training protocol, angular velocities need to be taken into account. For any athlete, the force at the angular velocity required in her/his sports branch needs to be considered.

  4. Effects of the bilateral isokinetic strengthening training on functional parameters, gait, and the quality of life in patients with stroke

    OpenAIRE

    Büyükvural Şen, Sıdıka; Özbudak Demir, Sibel; Ekiz, Timur; Özgirgin, Neşe

    2015-01-01

    Objective: To evaluate the effects of the bilateral isokinetic strengthening training applied to knee and ankle muscles on balance, functional parameters, gait, and the quality of in stroke patients. Methods: Fifty patients (33 M, 17 F) with subacute-chronic stroke and 30 healthy subjects were included. Stroke patients were allocated into isokinetic and control groups. Conventional rehabilitation program was applied to all cases; additionally maximal concentric isokinetic strengthening traini...

  5. The LISST-SL streamlined isokinetic suspended-sediment profiler

    Science.gov (United States)

    Gray, John R.; Agrawal, Yogesh C.; Pottsmith, H. Charles

    2004-01-01

    The new manually deployed Laser In Situ Scattering Transmissometer-StreamLined profiler (LISST-SL) represents a major technological advance for suspended-sediment measurements in rivers. The LISST-SL is being designed to provide real-time data on sediment concentrations and particle-size distributions. A pressure sensor and current meter provide real-time depth and ambient velocity data, respectively. The velocity data are also used to control pumpage across an internal laser so that the intake velocity is constantly adjusted to match the ambient stream velocity. Such isokinetic withdrawal is necessary for obtaining representative sedimentary measurements in streamflow, and ensures compliance with established practices. The velocity and sediment-concentration data are used to compute fluxes for up to 32 particle-size classes at points, verticals, or in the entire stream cross section. All data are stored internally, as well as transmitted via a 2-wire conductor to the operator using a specially developed communication protocol. The LISST-SL's performance will be measured and compared to published sedimentological accuracy criteria, and a performance summary will be placed on-line.

  6. Isokinetic Extension Strength Is Associated With Single-Leg Vertical Jump Height.

    Science.gov (United States)

    Fischer, Felix; Blank, Cornelia; Dünnwald, Tobias; Gföller, Peter; Herbst, Elmar; Hoser, Christian; Fink, Christian

    2017-11-01

    Isokinetic strength testing is an important tool in the evaluation of the physical capacities of athletes as well as for decision making regarding return to sports after anterior cruciate ligament (ACL) reconstruction in both athletes and the lay population. However, isokinetic testing is time consuming and requires special testing equipment. A single-jump test, regardless of leg dominance, may provide information regarding knee extension strength through the use of correlation analysis of jump height and peak torque of isokinetic muscle strength. Cross-sectional study; Level of evidence, 3. A total of 169 patients who underwent ACL reconstruction were included in this study. Isokinetic testing was performed on the injured and noninjured legs. Additionally, a single-leg countermovement jump was performed to assess jump height using a jump accelerometer sensor. Extension strength values were used to assess the association between isokinetic muscle strength and jump height. The sample consisted of 60 female (mean age, 20.8 ± 8.3 years; mean weight, 61.7 ± 6.5 kg; mean height, 167.7 ± 5.3 cm) and 109 male (mean age, 23.2 ± 7.7 years; mean weight, 74.6 ± 10.2 kg; mean height, 179.9 ± 6.9 cm) patients. Bivariate correlation analysis showed an association ( r = 0.56, P jump height and isokinetic extension strength on the noninvolved side as well as an association ( r = 0.52, P jump height (beta = 0.49, P jump height having the strongest impact (beta = 0.49, P jump height. The study population encompassed various backgrounds, skill levels, and activity profiles, which might have affected the outcome. Even after controlling for age and sex, isokinetic strength was still moderately associated with jump height. Therefore, the jump technique and type of sport should be considered in future research.

  7. Isokinetic Strength and Endurance Tests used Pre- and Post-Spaceflight: Test-Retest Reliability

    Science.gov (United States)

    Laughlin, Mitzi S.; Lee, Stuart M. C.; Loehr, James A.; Amonette, William E.

    2009-01-01

    To assess changes in muscular strength and endurance after microgravity exposure, NASA measures isokinetic strength and endurance across multiple sessions before and after long-duration space flight. Accurate interpretation of pre- and post-flight measures depends upon the reliability of each measure. The purpose of this study was to evaluate the test-retest reliability of the NASA International Space Station (ISS) isokinetic protocol. Twenty-four healthy subjects (12 M/12 F, 32.0 +/- 5.6 years) volunteered to participate. Isokinetic knee, ankle, and trunk flexion and extension strength as well as endurance of the knee flexors and extensors were measured using a Cybex NORM isokinetic dynamometer. The first weekly session was considered a familiarization session. Data were collected and analyzed for weeks 2-4. Repeated measures analysis of variance (alpha=0.05) was used to identify weekly differences in isokinetic measures. Test-retest reliability was evaluated by intraclass correlation coefficients (ICC) (3,1). No significant differences were found between weeks in any of the strength measures and the reliability of the strength measures were all considered excellent (ICC greater than 0.9), except for concentric ankle dorsi-flexion (ICC=0.67). Although a significant difference was noted in weekly endurance measures of knee extension (p less than 0.01), the reliability of endurance measure by week were considered excellent for knee flexion (ICC=0.97) and knee extension (ICC=0.96). Except for concentric ankle dorsi-flexion, the isokinetic strength and endurance measures are highly reliable when following the NASA ISS protocol. This protocol should allow accurate interpretation isokinetic data even with a small number of crew members.

  8. Effect of isokinetic training on strength, functionality and proprioception in athletes with functional ankle instability.

    Science.gov (United States)

    Sekir, Ufuk; Yildiz, Yavuz; Hazneci, Bulent; Ors, Fatih; Aydin, Taner

    2007-05-01

    The purpose of this study was to investigate the effects of isokinetic exercise on strength, joint position sense and functionality in recreational athletes with functional ankle instability (FAI). Strength, proprioception and balance of 24 recreational athletes with unilateral FAI were evaluated by using isokinetic muscle strength measurement, ankle joint position sense and one leg standing test. The functional ability was evaluated using five different tests. These were; single limb hopping course (SLHC), one legged and triple legged hop for distance (OLHD-TLHD), and six and cross six meter hop for time (SMHT-CSMHT). Isokinetic peak torque of the ankle invertor and evertor muscles were assessed eccentrically and concentrically at test speeds of 120 degrees /s. Isokinetic exercise protocol was carried out at an angular velocity of 120 degrees /s. The exercise session was repeated three times a week and lasted after 6 weeks. At baseline, concentric invertor strength was found to be significantly lower in the functionally unstable ankles compared to the opposite healthy ankles (p 0.05). Ankle joint position sense in the injured ankles declined significantly from 2.35 +/- 1.16 to 1.33 +/- 0.62 degrees for 10 degrees of inversion angle (p isokinetic exercise. One leg standing test score decreased significantly from 15.17 +/- 8.50 to 11.79 +/- 7.81 in the injured ankles (p isokinetic exercise protocol, all of the worsened functional test scores in the injured ankles as compared to the opposite healthy ankles displayed a significant improvement (p isokinetic exercise program used in this study had a positive effect on these parameters.

  9. Interseason variability in isokinetic strength and poor correlation with Nordic hamstring eccentric strength in football players.

    Science.gov (United States)

    van Dyk, N; Witvrouw, E; Bahr, R

    2018-04-25

    In elite sport, the use of strength testing to establish muscle function and performance is common. Traditionally, isokinetic strength tests have been used, measuring torque during concentric and eccentric muscle action. A device that measures eccentric hamstring muscle strength while performing the Nordic hamstring exercise is now also frequently used. The study aimed to investigate the variability of isokinetic muscle strength over time, for example, between seasons, and the relationship between isokinetic testing and the new Nordic hamstring exercise device. All teams (n = 18) eligible to compete in the premier football league in Qatar underwent a comprehensive strength assessment during their periodic health evaluation at Aspetar Orthopaedic and Sports Medicine Hospital in Qatar. Isokinetic strength was investigated for measurement error, and correlated to Nordic hamstring exercise strength. Of the 529 players included, 288 players had repeated tests with 1/2 seasons between test occasions. Variability (measurement error) between test occasions was substantial, as demonstrated by the measurement error (approximately 25 Nm, 15%), whether separated by 1 or 2 seasons. Considering hamstring injuries, the same pattern was observed among injured (n = 60) and uninjured (n = 228) players. A poor correlation (r = .35) was observed between peak isokinetic hamstring eccentric torque and Nordic hamstring exercise peak force. The strength imbalance between limbs calculated for both test modes was not correlated (r = .037). There is substantial intraindividual variability in all isokinetic test measures, whether separated by 1 or 2 seasons, irrespective of injury. Also, eccentric hamstring strength and limb-to-limb imbalance were poorly correlated between the isokinetic and Nordic hamstring exercise tests. © 2018 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

  10. Relation between isokinetic muscle strength and functional capacity in recreational athletes with chondromalacia patellae.

    Science.gov (United States)

    Yildiz, Y; Aydin, T; Sekir, U; Cetin, C; Ors, F; Alp Kalyon, T

    2003-12-01

    To investigate the effects of isokinetic exercise on pain and functional test scores of recreational athletes with chondromalacia patellae (CMP) and to examine the correlation between isokinetic parameters and functional tests or pain score. The functional ability of 30 recreational athletes with unilateral CMP was evaluated using six different tests. Pain scores were assessed during daily activities before and after the treatment protocol. Isokinetic exercise sessions were carried out at angular velocities of 60 degrees /s (25-90 degrees range of flexion) and 180 degrees /s (full range). These sessions were repeated three times a week for six weeks. Quadriceps and hamstring peak torque, total work, and endurance ratios had improved significantly after the treatment, as did the functional parameters and pain scores. There was a poor correlation between the extensor endurance ratio and one leg standing test. A moderate correlation between the visual analogue scale and the extensor endurance ratio or flexion endurance ratio was also found. The isokinetic exercise programme used in this study had a positive effect on muscle strength, pain score, and functional ability of knees with CMP. The improvement in the functional capacity did not correlate with the isokinetic parameters.

  11. Effects of Motor Learning on Clinical Isokinetic Test Performance in Knee Osteoarthritis Patients

    Directory of Open Access Journals (Sweden)

    José Messias Rodrigues-da-Silva

    Full Text Available OBJECTIVES: To analyze the effects of motor learning on knee extension-flexion isokinetic performance in knee osteoarthritis patients. METHODS: One hundred and thirty-six middle-aged and older sedentary individuals (111 women, 64.3±9.9 years with knee osteoarthritis (130 patients with bilateral and who had never performed isokinetic testing underwent two bilateral knee extension-flexion (concentric-concentric isokinetic evaluations (5 repetitions at 60°/sec. The tests were first performed on the dominant leg with 2 min of recovery between test, and following a standardized warm-up that included 3 submaximal isokinetic repetitions. The same procedure was repeated on the non-dominant leg. The peak torque, peak torque adjusted for the body weight, total work, coefficient of variation and agonist/antagonist ratio were compared between tests. RESULTS: Patients showed significant improvements in test 2 compared to test 1, including higher levels of peak torque, peak torque adjusted for body weight and total work, as well as lower coefficients of variation. The agonist/antagonist relationship did not significantly change between tests. No significant differences were found between the right and left legs for all variables. CONCLUSION: The results suggest that performing two tests with a short recovery (2 min between them could be used to reduce motor learning effects on clinical isokinetic testing of the knee joint in knee osteoarthritis patients.

  12. Efficacy of isokinetic exercise on functional capacity and pain in patellofemoral pain syndrome.

    Science.gov (United States)

    Alaca, Ridvan; Yilmaz, Bilge; Goktepe, A Salim; Mohur, Haydar; Kalyon, Tunc Alp

    2002-11-01

    To assess the effect of an isokinetic exercise program on symptoms and functions of patients with patellofemoral pain syndrome. A total of 22 consecutive patients with the complaint of anterior knee pain who met the inclusion criteria were recruited to assess the efficacy of isokinetic exercise on functional capacity, isokinetic parameters, and pain scores in patients with patellofemoral pain syndrome. A total of 37 knees were examined. Six-meter hopping, three-step hopping, and single-limb hopping course tests were performed for each patient with the measurements of the Lysholm scale and visual analog scale. Tested parameters were peak torque, total work, average power, and endurance ratios. Statistical analyses revealed that at the end of the 6-wk treatment period, functional and isokinetic parameters improved significantly, as did pain scores. There was not statistically significant correlation between different groups of parameters. The isokinetic exercise treatment program used in this study prevented the extensor power loss due to patellofemoral pain syndrome, but the improvement in the functional capacity was not correlated with the gained power.

  13. Reliability of Concentric, Eccentric and Isometric Knee Extension and Flexion when using the REV9000 Isokinetic Dynamometer

    DEFF Research Database (Denmark)

    de Carvalho Froufe Andrade, Alberto César Pereira; Caserotti, Paolo; de Carvalho, Carlos Manuel Pereira

    2013-01-01

    The aim of this study was to assess the reliability of isokinetic and ISO knee extensor and flexor muscle strength when using the REV9000 (Technogym) isokinetic dynamometer. Moreover, the reliability of several strength imbalance indices and bilateral ratios were also examined. Twenty-four physic...

  14. Effects of the bilateral isokinetic strengthening training on functional parameters, gait, and the quality of life in patients with stroke.

    Science.gov (United States)

    Büyükvural Şen, Sıdıka; Özbudak Demir, Sibel; Ekiz, Timur; Özgirgin, Neşe

    2015-01-01

    To evaluate the effects of the bilateral isokinetic strengthening training applied to knee and ankle muscles on balance, functional parameters, gait, and the quality of in stroke patients. Fifty patients (33 M, 17 F) with subacute-chronic stroke and 30 healthy subjects were included. Stroke patients were allocated into isokinetic and control groups. Conventional rehabilitation program was applied to all cases; additionally maximal concentric isokinetic strengthening training was applied to the knee-ankle muscles bilaterally to the isokinetic group 5 days a week for 3 weeks. Biodex System 3 Pro Multijoint System isokinetic dynamometer was used for isokinetic evaluation. The groups were assessed by Functional Independence Measure, Stroke Specific Quality of Life Scale, Timed 10-Meter Walk Test, Six-Minute Walk Test, Stair-Climbing Test, Timed up&go Test, Berg Balance Scale, and Rivermead Mobility Index. Compared with baseline, the isokinetic PT values of the knee and ankle on both sides significantly increased in all cases. PT change values were significantly higher in the isokinetic group than the control group (Pisokinetic group (Pisokinetic strengthening training in addition to conventional rehabilitation program after stroke seems to be effective on strengthening muscles on both sides, improving functional parameters, gait, balance and life quality.

  15. Isokinetic Evaluation of the Hip Flexor and Extensor Muscles: A Systematic Review.

    Science.gov (United States)

    Zapparoli, Fabricio Yuri; Riberto, Marcelo

    2017-11-01

    Isokinetic dynamometry testing is a safe and reliable method accepted as the "gold standard" in the evaluation of muscle strength in the open kinetic chain. Isokinetic hip examinations face problems in the standardization of the position of the equipment axis, in the individual being examined, and in the adjustment of the lever arm and in stabilization strategies for the patients during the tests. Identification of the methodologic procedures with best reproducibility is also needed. To review the literature to evaluate the parameters used for the isokinetic evaluation of the hip flexor and extensor muscles and its reproducibility. This is a systematic literature review of the Cochrane, LILACS, PEDro, PubMed, and SciELO databases. The inclusion criteria were articles on the evaluation of hip flexor and/or extensor muscular strength with an isokinetic dynamometer and articles that analyzed the ICC or Pearson's reproducibility. The information extracted was positioning of the patient; positioning of the dynamometer axis; positioning of the lever arm; angular speed; sample size, pathology; type of contraction; and ICC and Pearson's results. 204 articles were found, from which 14 were selected that evaluated hip flexor and extensor muscles, involving 550 individuals who were submitted to an isokinetic hip evaluation. Five articles obtained the best result in reproducibility and had their methodology analyzed. To obtain better reproducibility of the isokinetic evaluation of the hip flexor and extensor muscles, the following recommendations must be followed: the individual must be positioned in the supine position and the dynamometer axis must be aligned with the greater trochanter of the femur. The positioning of the lever arm must be in the most distal region of the thigh possible. The angular speed used to analyze torque peak and muscle work was 60°/s, and to evaluate the muscle power it was 180°/s, with concentric and eccentric contractions being analyzed.

  16. THE EFFECTS OF ISOKINETIC KNEE STRENGTH ON THE PROMPTNESS OF SOCCER PLAYERS

    OpenAIRE

    Ali Kerim Yilmaz; Menderes Kabadayi; Muhammet Hakan Mayda; Murşit Ceyhun Birinci; Mustafa Özdal

    2017-01-01

    The purpose of this study is to examine the effects of isokinetic knee strength on promptness. 15 soccer players with an average age of 22,80±2,14 years and 15 controls with an average age of 21,60±1,40 years participated in the study. Body composition, isokinetic knee strength measurement at angular speeds of 60o, 180o, 240o and 10 m sprint test were conducted respectively in the study. General warm-up procedure was carried out on the groups before measurements. In statistical analyses, Shap...

  17. Isokinetic and isometric muscle strength combined with transcutaneous electrical muscle stimulation in primary fibromyalgia syndrome

    DEFF Research Database (Denmark)

    Jacobsen, Søren; Wildschiødtz, Gordon; Danneskiold-Samsøe, B

    1991-01-01

    Twenty women with primary fibromyalgia syndrome and 20 age matched healthy women were investigated. The subjects performed maximum voluntary isokinetic contractions of the right quadriceps in an isokinetic dynamometer. Maximum voluntary isometric contractions of the right quadriceps were performed...... of superimposed twitches was 65% in the patient group and 15% in the control group (p = 0.003). Patients with primary fibromyalgia have a lower maximum voluntary muscle strength than expected. The increased presence of superimposed electrically elicited twitches during maximum voluntary contraction indicates...... submaximal force application in primary fibromyalgia syndrome....

  18. [Progress in isokinetic technology in testing and training for assessment of muscle function].

    Science.gov (United States)

    Huang, Ting-Ting; Fan, Li-Hua; Gao, Dong; Xia, Qing; Zhang, Min

    2013-02-01

    Isokinetic technology in testing and training is the most advanced practical technique in the evaluation of muscle function. This method is a continuous dynamic test in the full range of the joint motion which has strong pertinence at the aspect of assessing muscle strength, and is an objective and quantitative method for reflecting each point's muscle strength in the range of the joint motion. This article reviews the key concepts, brief history of development and influencing factors of isokinetic technology in testing and training, introduces the progress in the field of rehabilitation medicine and sport science, etc., and discusses the future exploration in forensic science.

  19. A Comparison of Isotonic, Isokinetic, and Plyometric Training Methods for Vertical Jump Improvement.

    Science.gov (United States)

    Miller, Christine D.

    This annotated bibliography documents three training methods used to develop vertical jumping ability and power: isotonic, isokinetics, and plyometric training. Research findings on all three forms of training are summarized and compared. A synthesis of conclusions drawn from the annotated writings is presented. The report includes a glossary of…

  20. Use of isokinetic muscle strength as a measure of severity of rheumatoid arthritis

    DEFF Research Database (Denmark)

    Schiøttz-Christensen, Berit; Lyngberg, K; Keiding, N

    2001-01-01

    The aim of this study was to study the association between isokinetic muscle strength (IMS) and other clinical indicators of disability and disease activity in patients with rheumatoid arthritis (RA). A cohort of 36 RA patients was followed over a 1-year period with five measurements of disease...

  1. Relative differences in strength and power from slow to fast isokinetic velocities may reflect dynapenia.

    Science.gov (United States)

    Jenkins, Nathaniel D M; Housh, Terry J; Palmer, Ty B; Cochrane, Kristen C; Bergstrom, Haley C; Johnson, Glen O; Schmidt, Richard J; Cramer, Joel T

    2015-07-01

    We compared absolute and normalized values for peak torque (PT), mean power (MP), rate of velocity development, and electromyography (EMG) amplitude during maximal isometric and concentric isokinetic leg extension muscle actions, as well as the %decrease in PT and %increase in MP from 1.05 to 3.14 rad·s(-1) in younger versus older men. Measurements were performed twice for reliability. Isokinetic measurements were normalized to the isometric muscle actions. Absolute isometric PT, isokinetic PT and MP, and EMG amplitudes at 1.05 and 3.14 rad·s(-1) were greater in the younger men, although normalizing to isometric PT eliminated the age differences. The older men exhibited greater %decrease in PT (37.2% vs. 31.3%) and lower %increase in MP (87.6% vs. 126.4%) regardless of normalization. Normalization eliminated absolute differences in isokinetic strength and power, but the relative differences from slow to fast velocities may reflect dynapenia characterized by age-related decreases in fast-twitch fiber function. © 2014 Wiley Periodicals, Inc.

  2. Identification of cardiac repercussions after intense and prolonged concentric isokinetic exercise in young sedentary people.

    Science.gov (United States)

    Le Goff, Caroline; Kaux, Jean-François; Couffignal, Vincent; Coubard, Romain; Mélon, Pierre; Cavalier, Etienne; Croisier, Jean-Louis

    2015-09-01

    Cardiopathies are the world's leading cause of mortality and morbidity. Although rare, cardiovascular accidents can occur during intense and infrequent sporting activity, particularly among those who are unaware of their heart condition. The development of cardiospecific biochemical markers has led to a reconsideration of the role of biology in the diagnosis of cardiovascular illnesses. The aim of this study therefore was, through the use of cardiac biomarker assays, to highlight the impact of sustained physical effort in the form of intense and prolonged concentric isokinetic exercise and to research potential cardiovascular risks. Eighteen subjects participated in a maximal concentric isokinetic exercise involving 30 knee flexion-extensions for each leg. Five blood tests were taken to study the kinetics of the cardiac biomarkers. Haemodynamic parameters were measured continuously using a Portapres, and respiratory parameters were measured using a Sensormedics Vmax 29C. The results showed significant increases in the creatine kinase, myoglobin, homocysteine and haemoglobin cardiac markers. Evolutionary trends were also observed for the following biomarkers: NT-proBNP, myeloperoxydase and C-reactive protein. All the physiological parameters measured presented statistically significant changes. Isokinetic effort leads to the release of cardiac markers in the blood, but these do not exceed the reference values in healthy subjects. Maximal concentric isokinetic exercise does not, therefore, lead to an increased risk of cardiovascular pathologies. © 2014 Scandinavian Society of Clinical Physiology and Nuclear Medicine. Published by John Wiley & Sons Ltd.

  3. Assessment of isokinetic knee strength in elite young female basketball players: correlation with vertical jump.

    Science.gov (United States)

    Rouis, M; Coudrat, L; Jaafar, H; Filliard, J-R; Vandewalle, H; Barthelemy, Y; Driss, T

    2015-12-01

    To explore the isokinetic concentric strength of the knee muscle groups, and the relationship between the isokinetic knee extensors strength and the vertical jump performance in young elite female basketball players. Eighteen elite female basketball players performed a countermovement jump, and an isokinetic knee test using a Biodex dynamometer. The maximal isokinetic peak torque of the knee extensor and flexor muscles was recorded at four angular velocities (90°/s, 180°/s, 240°/s and 300°/s) for the dominant and non-dominant legs. The conventional hamstring/quadriceps ratio (H/Q) was assessed at each angular velocity for both legs. There was no significant difference between dominant and non-dominant leg whatever the angular velocity (all P>0.05). However, the H/Q ratio enhanced as the velocity increased from 180°/s to 300°/s (Pvertical jump height. The highest one was found for the knee extensors peak torque at a velocity of 240°/s (r=0.88, Pvertical jump height. Interestingly, the H/Q ratio of the young elite female basketball players in the present study was unusual as it was close to that generally observed in regular sportsmen.

  4. Isokinetic trunk muscle performance in pre-teens and teens with and without back pain.

    Science.gov (United States)

    Bernard, J-C; Boudokhane, S; Pujol, A; Chaléat-Valayer, E; Le Blay, G; Deceuninck, J

    2014-02-01

    To assess with an isokinetic dynamometer the force and endurance of the spinal flexor and extensor muscles in pre-teens or teens aged 11 to 13 and 14 to 16 years with and without low back pain (LBP). The control group and the LBP group were homogeneous in terms of age, weight, height and Body Mass Index (BMI). Assessment was carried out with the isokinetic dynamometer Cybex Norm®. The spinal flexors and extensors were explored concentrically at speeds of 60°, 90° and 120°/sec. The parameters chosen were: maximal moment of force (MMF), mean power (MP), total work (TW), F/E ratios (between the flexors and the extensors for the aforesaid parameters). In the LBP groups, clinical information (pain, extensibility of the spinal and sub-pelvic muscles, sports practice) and sagittal radiological data were all measured. While no significant difference in isokinetic performance was found between asymptomatic and LBP children in the 11-to-13-year-old group, the isokinetic performances of the LBP children were influenced positively by BMI value, number of hours of physical activity and radiologic value of the lumbar lordosis. As regards these pre-teens, assessment with an isokinetic dynamometer does not highlight muscle characteristics that might explain LBP occurrence. As regards the 14-to-16-year-old group, muscle strength has been found to be correlated with age. LBP teens were showed to have weaker extensors and stronger flexors than the healthy teens. It is with regard to this age group that assessment with an isokinetic dynamometer clearly yields interesting results. Since we have yet to standardize our evaluation criteria (working speed, number of trials…), it is difficult to compare our results with those reported in the literature. This is a preliminary study involving a relatively low number of patients. That said, given the fact that numerous parameters are connected with the age and height of the subjects, assessment with an isokinetic dynamometer can be

  5. Comparison of isokinetic and isometric strength training effects on hamstring and quadriceps torques and physical function in knee pain

    International Nuclear Information System (INIS)

    Masood, T.; Khan, H.M.M.H.

    2017-01-01

    To compare the effects of isokinetic and isometric strength trainings on hamstring and quadriceps average-peak-torques, physical performance, and pain. Methodology: Twenty athletes with knee pain were randomly assigned to two equal groups: Isokinetic training and isometric training. Both groups were trained on Biodex System 3 Pro for 10 sessions. Isokinetic-group received isokinetic training on 5 different velocities while isometric-group performed isometric contractions at 3 knee joint angles. Results: Hamstring isokinetic average-peak-torque was significantly higher at all velocities without significant improvement in quadriceps average-peak-torque except for at the slowest velocity. Isometric training did not cause significant change in isometric average-peak-torque at any knee angle for either hamstring or quadriceps. Agility, elastic leg strength, and pain improved significantly in both groups with no significant between-group differences. No significant statistical correlation was observed between pain and any other parameter after either type of training. Conclusions: Athletes participating in sports requiring dynamic hamstring strength should prefer isokinetic strength training for physical rehabilitation of knee pain. However, physical performance and pain can be improved with both isometric and isokinetic strength training. (author)

  6. RELATIONSHIP BETWEEN ISOKINETIC KNEE STRENGTH AND JUMP CHARACTERISTICS FOLLOWING ANTERIOR CRUCIATE LIGAMENT RECONSTRUCTION.

    Science.gov (United States)

    Laudner, Kevin; Evans, Daniel; Wong, Regan; Allen, Aaron; Kirsch, Tom; Long, Brian; Meister, Keith

    2015-06-01

    Clinicians are often challenged when making return-to-play decisions following anterior cruciate ligament reconstruction (ACL-R). Isokinetic strength and jump performance testing are common tools used to make this decision. Unfortunately, vertical jump performance standards have not been clearly established and many clinicians do not have access to isokinetic testing equipment. To establish normative jump and strength characteristics in ACL-R patients cleared by an orthopedic physician to return-to-play and to determine if relationships exist between knee isokinetic strength measurements and jump characteristics described using an electronic jump map system. Descriptive laboratory study. Thirty-three ACL-R patients who had been cleared to return to athletic competition participated in this study. Twenty-six of these ACL-R participants were also matched to 26 asymptomatic athletes based on sex, limb, height, and mass to determine isokinetic strength and jump characteristic differences between groups. Jump tests consisted of single leg vertical, double leg vertical, and a 4-jump single leg vertical jump assessed using an electronic jump mat system. Independent t-tests were used to determine differences between groups and multiple regression analyses were used to identify any relationships between jump performance and knee strength (pjump capabilities and some bilateral knee strength deficiencies compared to the matched control group. The ACL-R group also showed several moderate-to-strong positive relationships for both knee extension and flexion strength with several jump performance characteristics, such as single and double leg vertical jump height. The current results indicate that ACL-R patients present with several knee strength and vertical jump differences compared to a matched control group at the time of return-to-play. Also, ACL-R patient's performance on an electronic jump mat system is strongly related to isokinetic knee strength measures. 2b.

  7. The isokinetic strength profile of elite soccer players according to playing position.

    Directory of Open Access Journals (Sweden)

    Robert Śliwowski

    Full Text Available The aim of this study was to compare isokinetic strength performance profiles in elite soccer players across different field positions. A total of 111 elite international players of Polish Ekstraklasa (the top division in Poland were examined during the 2010-2015 seasons. The players were classified into six positional roles: central defenders (CD, external defenders (ED, central midfielders (CM, external midfielders (EM, forwards (F, and goalkeepers (G. The concentric isokinetic strength (peak torque [PT] of quadriceps and hamstrings, H/Q ratios was calculated for the dominant leg and the non-dominant leg at angular velocity of 1.05 rad ·s-1, whereas to assess isokinetic muscle endurance, the total work [TW] at angular velocity of 4.19 rad ·s-1, was taken into consideration. The results showed that isokinetic strength performance varies significantly among players in different playing positions. The analysis of PT for quadriceps (PT-Q and hamstrings (PT-H generally showed that the goalkeepers and central midfielders had lower strength levels compared to other playing positions. In the case of PT-H and hamstring/quadricep (H/Q peak torque ratios, statistically significant differences were also noted for the legs, where mean values noted for the dominant leg were higher than for the non-dominant leg. For TW for quadriceps (TW-Q and hamstrings (TW-H, statistically significant differences were noted only between playing positions. TW-Q values for goalkeepers were lower than for central defenders and external midfielders. TW-H values for goalkeepers were lower than for central midfielders, central defenders and external midfielders. This study showed that specific functional activity of players in individual positions on the field influences the varied profile of isokinetic strength performance.

  8. Isometric and isokinetic hip strength and agonist/antagonist ratios in symptomatic femoroacetabular impingement.

    Science.gov (United States)

    Diamond, Laura E; Wrigley, Tim V; Hinman, Rana S; Hodges, Paul W; O'Donnell, John; Takla, Amir; Bennell, Kim L

    2016-09-01

    This study investigated isometric and isokinetic hip strength in individuals with and without symptomatic femoroacetabular impingement (FAI). The specific aims were to: (i) determine whether differences exist in isometric and isokinetic hip strength measures between groups; (ii) compare hip strength agonist/antagonist ratios between groups; and (iii) examine relationships between hip strength and self-reported measures of either hip pain or function in those with FAI. Cross-sectional. Fifteen individuals (11 males; 25±5 years) with symptomatic FAI (clinical examination and imaging (alpha angle >55° (cam FAI), and lateral centre edge angle >39° and/or positive crossover sign (combined FAI))) and 14 age- and sex-matched disease-free controls (no morphological FAI on magnetic resonance imaging) underwent strength testing. Maximal voluntary isometric contraction strength of hip muscle groups and isokinetic hip internal (IR) and external rotation (ER) strength (20°/s) were measured. Groups were compared with independent t-tests and Mann-Whitney U tests. Participants with FAI had 20% lower isometric abduction strength than controls (p=0.04). There were no significant differences in isometric strength for other muscle groups or peak isokinetic ER or IR strength. The ratio of isometric, but not isokinetic, ER/IR strength was significantly higher in the FAI group (p=0.01). There were no differences in ratios for other muscle groups. Angle of peak IR torque was the only feature correlated with symptoms. Individuals with symptomatic FAI demonstrate isometric hip abductor muscle weakness and strength imbalance in the hip rotators. Strength measurement, including agonist/antagonist ratios, may be relevant for clinical management of FAI. Copyright © 2015 Sports Medicine Australia. Published by Elsevier Ltd. All rights reserved.

  9. Ligand-bound Structures and Site-directed Mutagenesis Identify the Acceptor and Secondary Binding Sites of Streptomyces coelicolor Maltosyltransferase GlgE*

    Science.gov (United States)

    Syson, Karl; Stevenson, Clare E. M.; Miah, Farzana; Barclay, J. Elaine; Tang, Minhong; Gorelik, Andrii; Rashid, Abdul M.; Lawson, David M.; Bornemann, Stephen

    2016-01-01

    GlgE is a maltosyltransferase involved in α-glucan biosynthesis in bacteria that has been genetically validated as a target for tuberculosis therapies. Crystals of the Mycobacterium tuberculosis enzyme diffract at low resolution so most structural studies have been with the very similar Streptomyces coelicolor GlgE isoform 1. Although the donor binding site for α-maltose 1-phosphate had been previously structurally defined, the acceptor site had not. Using mutagenesis, kinetics, and protein crystallography of the S. coelicolor enzyme, we have now identified the +1 to +6 subsites of the acceptor/product, which overlap with the known cyclodextrin binding site. The sugar residues in the acceptor subsites +1 to +5 are oriented such that they disfavor the binding of malto-oligosaccharides that bear branches at their 6-positions, consistent with the known acceptor chain specificity of GlgE. A secondary binding site remote from the catalytic center was identified that is distinct from one reported for the M. tuberculosis enzyme. This new site is capable of binding a branched α-glucan and is most likely involved in guiding acceptors toward the donor site because its disruption kinetically compromises the ability of GlgE to extend polymeric substrates. However, disruption of this site, which is conserved in the Streptomyces venezuelae GlgE enzyme, did not affect the growth of S. venezuelae or the structure of the polymeric product. The acceptor subsites +1 to +4 in the S. coelicolor enzyme are well conserved in the M. tuberculosis enzyme so their identification could help inform the design of inhibitors with therapeutic potential. PMID:27531751

  10. Isometric and isokinetic muscle strength in patients with fibrositis syndrome. New characteristics for a difficult definable category of patients

    DEFF Research Database (Denmark)

    Jacobsen, Søren; Danneskiold-Samsøe, B

    1987-01-01

    A common complaint among patients with fibrositis syndrome is exhaustion and fatique. It was therefore felt desirable to evaluate the muscle strength of these patients compared with normal subjects. Maximum isometric and isokinetic strength of knee extension was measured in 15 patients and 15...... healthy matched subjects, using an isokinetic dynamometer (Cybex II). Maximum isometric strength at various knee extension angles (90 degrees, 60 degrees and 30 degrees degrees) was significantly (p less than 0.001) lower in the fibrositis group than in controls, a reduction of approximately 58......-66%. Maximum isokinetic strength at various knee extension velocities (30-240 degrees per second) was also significantly (p less than 0.01) lower in the fibrositis group than in controls, the reduction being approximately 41-51%. In conclusion, isometric and isokinetic muscle strength is found to be lower...

  11. Experimental verification of air flow rate measurement for representative isokinetic air sampling in ventilation stacks

    International Nuclear Information System (INIS)

    Okruhlica, P.; Mrtvy, M.; Kopecky, Z.

    2009-01-01

    Nuclear facilities are obliged to monitor their discharge's influence on environment. Main monitored factions in NPP's ventilation stacks are usually noble gasses, particulates and iodine. These factions are monitored in air sampled from ventilation stack by means of sampling rosette and bypass followed with on-line measuring monitors and balance sampling devices with laboratory evaluations. Correct air flow rate measurement and representative iso-kinetic air sampling system is essential for physical correct and metrological accurate evaluation of discharge influence on environment. Pairs of measuring sensors (Anemometer, pressure gauge, thermometer and humidity meter) are symmetrically placed in horizontal projection of stack on positions based on measured air flow velocity distribution characteristic, Analogically diameter of sampling rosette nozzles and their placement in the middle of 6 - 7 annuluses are calculated for assurance of representative iso-kinetic sampling. (authors)

  12. Experimental verification of air flow rate measurement for representative isokinetic air sampling in ventilation stacks

    International Nuclear Information System (INIS)

    Okruhlica, P.; Mrtvy, M.; Kopecky, Z.

    2008-01-01

    Nuclear facilities are obliged to monitor their discharge's influence on environment. Main monitored factions in NPP's ventilation stacks are usually noble gasses, particulates and iodine. These factions are monitored in air sampled from ventilation stack by means of sampling rosette and bypass followed with on-line measuring monitors and balance sampling devices with laboratory evaluations. Correct air flow rate measurement and representative iso-kinetic air sampling system is essential for physical correct and metrological accurate evaluation of discharge influence on environment. Pairs of measuring sensors (Anemometer, pressure gauge, thermometer and humidity meter) are symmetrically placed in horizontal projection of stack on positions based on measured air flow velocity distribution characteristic, Analogically diameter of sampling rosette nozzles and their placement in the middle of 6- 7 annuluses are calculated for assurance of representative iso-kinetic sampling. (authors)

  13. Association with isokinetic ankle strength measurements and normal clinical muscle testing in sciatica patients.

    Science.gov (United States)

    Ustun, N; Erol, O; Ozcakar, L; Ceceli, E; Ciner, O Akar; Yorgancioglu, Z R

    2013-01-01

    Sensitive muscle strength tests are needed to measure muscle strength in the diagnosis and management of sciatica patients. The aim of this study was to assess the isokinetic muscle strength in sciatica patients' and control subjects' ankles that exhibited normal ankle muscle strength when measured clinically. Forty-six patients with L5 and/or S1 nerve compression, and whose age, sex, weight, and height matched 36 healthy volunteers, were recruited to the study. Heel-walking, toe-walking, and manual muscle testing were used to perform ankle dorsiflexion and plantar flexion strengths in clinical examination. Patients with normal ankle dorsiflexion and plantar flexion strengths assessed by manual muscle testing and heel-and toe-walking tests were included in the study. Bilateral isokinetic (concentric/concentric) ankle plantar-flexion-dorsiflexion measurements of the patients and controls were performed within the protocol of 30°/sec (5 repetitions). Peak torque and peak torque/body weight were obtained for each ankle motion of the involved limb at 30°/s speed. L5 and/or S1 nerve compression was evident in 46 patients (76 injured limbs). Mean disease duration was two years. The plantar flexion muscle strength of the patients was found to be lower than that of the controls (p=0.036). The dorsiflexion muscle strength of the patients was found to be the same as that of the controls (p=0.211). Isokinetic testing is superior to clinical muscle testing when evaluating ankle plantar flexion torque in sciatica patients. Therefore, isokinetic muscle testing may be helpful when deciding whether to place a patient into a focused rehabilitation program.

  14. Test-Retest Reliability of Isokinetic Knee Strength Measurements in Children Aged 8 to 10 Years.

    Science.gov (United States)

    Fagher, Kristina; Fritzson, Annelie; Drake, Anna Maria

    Isokinetic dynamometry is a useful tool to objectively assess muscle strength of children and adults in athletic and rehabilitative settings. This study examined test-retest reliability of isokinetic knee strength measurements in children aged 8 to 10 years and defined limits for the minimum difference (MD) in strength that indicates a clinically important change. Isokinetic knee strength measurements (using the Biodex System 4) in children will provide reliable results. Descriptive laboratory study. In 22 healthy children, 5 maximal concentric (CON) knee extensor (KE) and knee flexor (KF) contractions at 2 angular velocities (60 deg/s and 180 deg/s) and 5 maximal eccentric (ECC) KE/KF contractions at 60 deg/s were assessed 7 days apart. The intraclass correlation coefficient (ICC 2.1 ) was used to examine relative reliability, and the MD was calculated on the basis of standard error of measurement. ICCs for CON KE/KF peak torque measurements were fair to excellent (range, 0.49-0.81). The MD% values for CON KE and KF ranged from 31% to 37% at 60 deg/s and from 34% to 39% at 180 deg/s. ICCs in the ECC mode were good (range, 0.60-0.70), but associated MD% values were high (>50%). There was no systematic error for CON KE/KF and ECC KE strength measurements at 60 deg/s, but systematic error was found for all other measurements. The dynamometer provides a reliable analysis of isokinetic CON knee strength measurements at 60 deg/s in children aged 8 to 10 years. Measurements at 180 deg/s and in the ECC mode were not reliable, indicating a need for more familiarization prior to testing. The MD values may help clinicians to determine whether a change in knee strength is due to error or intervention.

  15. Isokinetic strength testing does not predict hamstring injury in Australian Rules footballers

    OpenAIRE

    Bennell, K.; Wajswelner, H.; Lew, P.; Schall-Riaucour, A.; Leslie, S.; Plant, D.; Cirone, J.

    1998-01-01

    OBJECTIVE: To determine the relation of hamstring and quadriceps muscle strength and imbalance to hamstring injury using a prospective observational cohort study METHOD: A total of 102 senior male Australian Rules footballers aged 22.2 (3.6) years were tested at the start of a football season. Maximum voluntary concentric and eccentric torque of the hamstring and quadriceps muscles of both legs was assessed using a Kin-Com isokinetic dynamometer at angular velocities of 60 and 180 degre...

  16. Isokinetic and isometric strength in osteoarthrosis of the knee. A comparative study with healthy women.

    Science.gov (United States)

    Tan, J; Balci, N; Sepici, V; Gener, F A

    1995-01-01

    Dynamic stability of the knee joint depends on the appropriate strength ratio of quadriceps and hamstring muscles. The purpose of this investigation was to determine the maximum peak torque (MPT) and MPT ratios of hamstrings to quadriceps (H/Q) muscles in patients with knee osteoarthritis (OA). Two groups of patients were included in the study. The first group consisted of 30 patients (Group A) with the clinical and radiologic findings of knee OA. The second group consisted of 30 patients (Group B) exhibiting knee joint pain without roentgenologic findings of knee OA. The findings of two patient groups were compared with each other and also with 30 healthy subjects (Group C). Isokinetic (at 60 degrees/s and at 180 degrees/s) and isometric (at 30 degrees and at 60 degrees of knee flexion) tests were performed by the rate-limiting isokinetic dynamometer system. Isokinetic and isometric MPT loss of knee flexors and extensors was found in both patient groups with respect to controls, but MPT ratios of H/Q muscles did not show a statistically significant difference compared with the control group. This may be related to the equal strength loss of knee flexors and knee extensors in patients with knee OA. It is concluded that strengthening exercises of hamstring muscles is as important as quadriceps strengthening in rehabilitation of knee OA.

  17. Results and Conclusions from the NASA Isokinetic Total Water Content Probe 2009 IRT Test

    Science.gov (United States)

    Reehorst, Andrew; Brinker, David

    2010-01-01

    The NASA Glenn Research Center has developed and tested a Total Water Content Isokinetic Sampling Probe. Since, by its nature, it is not sensitive to cloud water particle phase nor size, it is particularly attractive to support super-cooled large droplet and high ice water content aircraft icing studies. The instrument comprises the Sampling Probe, Sample Flow Control, and Water Vapor Measurement subsystems. Results and conclusions are presented from probe tests in the NASA Glenn Icing Research Tunnel (IRT) during January and February 2009. The use of reference probe heat and the control of air pressure in the water vapor measurement subsystem are discussed. Several run-time error sources were found to produce identifiable signatures that are presented and discussed. Some of the differences between measured Isokinetic Total Water Content Probe and IRT calibration seems to be caused by tunnel humidification and moisture/ice crystal blow around. Droplet size, airspeed, and liquid water content effects also appear to be present in the IRT calibration. Based upon test results, the authors provide recommendations for future Isokinetic Total Water Content Probe development.

  18. Neuromuscular and muscle-tendon system adaptations to isotonic and isokinetic eccentric exercise.

    Science.gov (United States)

    Guilhem, G; Cornu, C; Guével, A

    2010-06-01

    To present the properties of an eccentric contraction and compare neuromuscular and muscle-tendon system adaptations induced by isotonic and isokinetic eccentric trainings. An eccentric muscle contraction is characterized by the production of muscle force associated to a lengthening of the muscle-tendon system. This muscle solicitation can cause micro lesions followed by a regeneration process of the muscle-tendon system. Eccentric exercise is commonly used in functional rehabilitation for its positive effect on collagen synthesis but also for resistance training to increase muscle strength and muscle mass in athletes. Indeed, eccentric training stimulates muscle hypertrophy, increases the fascicle pennation angle, fascicles length and neural activation, thus inducing greater strength gains than concentric or isometric training programs. Eccentric exercise is commonly performed either against a constant external load (isotonic) or at constant velocity (isokinetic), inducing different mechanical constraints. These different mechanical constraints could induce structural and neural adaptive strategies specific to each type of exercise. The literature tends to show that isotonic mode leads to a greater strength gain than isokinetic mode. This observation could be explained by a greater neuromuscular activation after IT training. However, the specific muscle adaptations induced by each mode remain difficult to determine due to the lack of standardized, comparative studies. 2010 Elsevier Masson SAS. All rights reserved.

  19. Isokinetic analysis of ankle and ground reaction forces in runners and triathletes

    Directory of Open Access Journals (Sweden)

    Natália Mariana Silva Luna

    2012-09-01

    Full Text Available OBJECTIVE: To analyze and compare the vertical component of ground reaction forces and isokinetic muscle parameters for plantar flexion and dorsiflexion of the ankle between long-distance runners, triathletes, and nonathletes. METHODS: Seventy-five males with a mean age of 30.26 (±6.5 years were divided into three groups: a triathlete group (n=26, a long-distance runner group (n = 23, and a non-athlete control group. The kinetic parameters were measured during running using a force platform, and the isokinetic parameters were measured using an isokinetic dynamometer. RESULTS: The non-athlete control group and the triathlete group exhibited smaller vertical forces, a greater ground contact time, and a greater application of force during maximum vertical acceleration than the long-distance runner group. The total work (180º/s was greater in eccentric dorsiflexion and concentric plantar flexion for the non-athlete control group and the triathlete group than the long-distance runner group. The peak torque (60º/s was greater in eccentric plantar flexion and concentric dorsiflexion for the control group than the athlete groups. CONCLUSIONS: The athlete groups exhibited less muscle strength and resistance than the control group, and the triathletes exhibited less impact and better endurance performance than the runners.

  20. Muscle recruitment patterns of the subscapularis, serratus anterior and other shoulder girdle muscles during isokinetic internal and external rotations.

    Science.gov (United States)

    Gaudet, Sylvain; Tremblay, Jonathan; Begon, Mickael

    2018-05-01

    The aims of this study were to investigate the differences in peak muscle activity and recruitment patterns during high- and low-velocity, concentric and eccentric, internal and external isokinetic shoulder rotations. Electromyographic activity of the rotator cuff and eight superficial muscles of the shoulder girdle was recorded on 25 healthy adults during isokinetic internal and external shoulder rotation at 60°/s and 240°/s. Peak muscle activity, electromyographic envelopes and peak isokinetic moments were analyzed using three-factor ANOVA and statistical parametric mapping. The subscapularis and serratus anterior showed moderate to high peak activity levels during each conditions, while the middle and posterior deltoids, upper, middle and lower trapezius, infraspinatus and supraspinatus showed higher peak activity levels during external rotations (+36.5% of maximum voluntary activation (MVA)). The pectoralis major and latissimus dorsi were more active during internal rotations (+40% of MVA). Only middle trapezius and pectoralis major electromyographic activity decreased with increasing velocity. Peak muscle activity was similar or lower during eccentric contractions, although the peak isokinetic moment increased by 35% on average. The subscapularis and serratus anterior appear to be important stabilizers of the glenohumeral joint and scapula. Isokinetic eccentric training at high velocities may allow for faster recruitment of the shoulder girdle muscles, which could improve joint stability during shoulder internal and external rotations.

  1. Dynamics of muscle strength improvement during isokinetic rehabilitation of athletes with ACL rupture and chondromalacia patellae.

    Science.gov (United States)

    Desnica Bakrac, N

    2003-03-01

    To assess quantitatively dynamics and extent of the increase in muscle strength during isokinetic rehabilitation. daily measurements of muscle strength; detailed testing at the beginning and at the end of rehabilitation. Cybex Rehabilitation Center, Zagreb. 44 athletes (31 m, 13 F, age 16-35), 3 injury-defined groups: athletes with ACL rupture (non-reconstructed and reconstructed) and chondromalacia patellae. all subjects underwent isokinetic rehabilitation on Cybex Orthotron KT2 device, using individually designed protocols (extension and flexion exercises, concentric muscle contractions, 15 treatments). monitoring of daily progress on rehabilitation device and detailed testing on diagnostic device. All patients showed considerable improvement. Muscle strength improved on average 141% (SD=110) in ACL-reconstructed group, 144% (SD=130) for chondromalacia patellae group and 150% (SD=74) for ACL-non-reconstructed group, comparing to initial strength. Dynamic status tested on Cybex Otrhotron diagnostic device prior and after rehabilitation strongly correlated with final progress monitored on the rehabilitation device. Isokinetic rehabilitation is a quick and effective method in treating knee injuries in athletes. Both types of objective criteria have shown significant increase in muscle strength. The improvement of muscle strength was on the average 149% (SD=101), which is about 10% daily for 15 treatments. The greatest progress, 19% per day, occurred during first five days. The athletes were able to resume their sport activities as follows: patients from chondromalacia patellae group, and most of them from the non-reconstructed ACL group were back in competition within a month, while 75% from the ACL reconstructed group came back within 3 months, and the rest of them within 5 months.

  2. Shoulder isokinetic profile of male handball players of the Brazilian National Team

    Science.gov (United States)

    Andrade, Marília S.; Vancini, Rodrigo L.; de Lira, Claudio A. B.; Mascarin, Naryana C.; Fachina, Rafael J. F. G.; da Silva, Antonio C.

    2013-01-01

    Background Data obtained on an isokinetic dynamometer are useful to characterize muscle status and have been reported in muscle imbalance studies in different types of sport. However, few studies have assessed elite handball players to establish reference values. Objective The purpose of this study was to compare, for the dominant (D) and non-dominant (ND) side, the isokinetic profile of shoulder rotator muscle strength between male handball players (H) and asymptomatic non-athletes (NA). Method Isokinetic concentric and eccentric strength tests for D upper limbs were performed by the H group (n=20) and the NA group (n=12). Internal and external rotator muscle peak torque in concentric action was assessed at 60°/s and 300°/s and in eccentric action at 300°/s. We also calculated conventional balance (the ratio of external rotator peak torque to internal rotator peak torque in concentric action) and functional balance (the ratio of external rotator peak torque in eccentric action to internal rotator peak torque in concentric action). Results In the H group, dominant limbs were stronger in concentric action for external rotation at 60 and 300°/s. The conventional balance ratio for the D side was significantly lower at 60 and 300°/s for H compared to NA. The functional ratio for the D side was significantly lower at 300º/s for H compared to NA. Conclusions Compared to asymptomatic non-athletes, handball players presented significant muscular imbalance resulting from daily sports practice, a known risk factor for shoulder injuries. PMID:24271090

  3. Isokinetic strength of shoulder internal and external rotators in cricket bowlers

    Directory of Open Access Journals (Sweden)

    X.M. Mabasa

    2002-02-01

    Full Text Available The strength of the shoulder internal and external rotators incricket bowlers, may not be sufficient to cope with the demands of bowling.As very little research has been done on cricketers, this study was done to establish the isokinetic strength profile of the shoulder internal andexternal rotators in cricket bowlers.Isokinetic, shoulder rotational strength was evaluated in thirty malecricket volunteers with a mean age of 23.9 years and mean body weight of 70.3 kgs. The Cybex 340 dynamometer multi joint system was used to collect data on shoulder rotation strength in a standing neutral position. Data were collected at four different speeds (60,90,180 and 300deg/sec and were computed for peak torque values for internal and external ratios for both dominant and non dominant shoulders.The results showed no statistically significant difference in the mean shoulder rotational torque between the bowlingand non-bowling shoulders for external rotation (p>0.05, and indicated statistically significant differences in themean shoulder rotational torque between the bowling and non-bowling shoulders for internal rotation (p<0.05. Therewas a significant decrease in isokinetic peak torque production for the external/internal rotator muscles as the speedof contraction increased (p<0.05. The peak torque ratio for the external/internal rotator muscles of the bowling armwere significantly less than of the non-bowling arm (p<0.05. These findings suggest that the strength ratios of thebowling arm need to be considered when managing young cricketers and their injuries.

  4. Isokinetic strength effects of FIFA'a "The 11+" injury prevention training programme

    DEFF Research Database (Denmark)

    Brito, João; Figueiredo, Pedro; Fernandes, Luís

    2010-01-01

    The purpose of this study was to evaluate whether FIFA's Medical Assessment and Research Centre (F-MARC) injury prevention programme, "The 11+", improves isokinetic strength of the knee extensor and flexor muscles in sub-elite soccer players. Twenty players aged 22.3 ± 4.2 yr performed "The 11+" 3...... significantly improved the conventional H/Q ratio at 60°/s by 14.8{\\%} and the DCR by 13.8% in the non-dominant limb (pknee joint....

  5. Isokinetic muscle performance of the hip and ankle muscles in women with fibromyalgia.

    Science.gov (United States)

    Yetişgin, Alparslan; Tiftik, Tülay; Kara, Murat; Karabay, İlkay; Akkuş, Selami; Ersöz, Murat

    2016-06-01

    To compare isokinetic muscle performances of a proximal (hip) and a distal (ankle) muscle of fibromyalgia syndrome (FMS) patients with those of age- and body mass index (BMI)-matched healthy subjects. Thirty female patients with FMS (mean age: 41.5 ± 6.7 years [range, 27-54]) and 30 age- (mean age: 40.6 ± 6.0 years [range, 27-54]) and BMI-matched female healthy controls were consecutively enrolled. Demographic and clinical characteristics of the subjects were recorded. Isokinetic measurements of hip and ankle flexion and extension at angular velocities of 60°/s and 180°/s, peak torques, flexor-extensor torque ratios, muscle fatigue resistance values and average power were obtained. Mean disease duration of FMS patients was 2.4 ± 1.9 years. Mean weight, height and BMI values were 70.4 ± 12.5 kg, 159.5 ± 6.0 cm and 27.7 ± 4.7 kg/m² (FMS patients) and 69.3 ± 10.1 kg, 161.7 ± 6.2 cm and 26.6 ± 4.3 kg/m² (control subjects), respectively (all P > 0.05). All isokinetic values were statistically decreased in the FMS group when compared with the control group, except for the peak torques at angular velocity of 180°/s on flexion of the hip and extension of the ankle and the total work and average power on extension of the ankle. We did not find any correlation between isokinetic values and disease related parameters of FMS patients. In the light of our results, we may conclude that muscle strength and muscle fatigue seem to decrease in FMS patients' both proximal and distal lower extremity muscles. © 2013 Asia Pacific League of Associations for Rheumatology and Wiley Publishing Asia Pty Ltd.

  6. The Advantages of Normalizing Electromyography to Ballistic Rather than Isometric or Isokinetic Tasks.

    Science.gov (United States)

    Suydam, Stephen M; Manal, Kurt; Buchanan, Thomas S

    2017-07-01

    Isometric tasks have been a standard for electromyography (EMG) normalization stemming from anatomic and physiologic stability observed during contraction. Ballistic dynamic tasks have the benefit of eliciting maximum EMG signals for normalization, despite having the potential for greater signal variability. It is the purpose of this study to compare maximum voluntary isometric contraction (MVIC) to nonisometric tasks with increasing degrees of extrinsic variability, ie, joint range of motion, velocity, rate of contraction, etc., to determine if the ballistic tasks, which elicit larger peak EMG signals, are more reliable than the constrained MVIC. Fifteen subjects performed MVIC, isokinetic, maximum countermovement jump, and sprint tasks while EMG was collected from 9 muscles in the quadriceps, hamstrings, and lower leg. The results revealed the unconstrained ballistic tasks were more reliable compared to the constrained MVIC and isokinetic tasks for all triceps surae muscles. The EMG from sprinting was more reliable than the constrained cases for both the hamstrings and vasti. The most reliable EMG signals occurred when the body was permitted its natural, unconstrained motion. These results suggest that EMG is best normalized using ballistic tasks to provide the greatest within-subject reliability, which beneficially yield maximum EMG values.

  7. Validity of trunk extensor and flexor torque measurements using isokinetic dynamometry.

    Science.gov (United States)

    Guilhem, Gaël; Giroux, Caroline; Couturier, Antoine; Maffiuletti, Nicola A

    2014-12-01

    This study aimed to evaluate the validity and test-retest reliability of trunk muscle strength testing performed with a latest-generation isokinetic dynamometer. Eccentric, isometric, and concentric peak torque of the trunk flexor and extensor muscles was measured in 15 healthy subjects. Muscle cross sectional area (CSA) and surface electromyographic (EMG) activity were respectively correlated to peak torque and submaximal isometric torque for erector spinae and rectus abdominis muscles. Reliability of peak torque measurements was determined during test and retest sessions. Significant correlations were consistently observed between muscle CSA and peak torque for all contraction types (r=0.74-0.85; Ptorque (r ⩾ 0.99; Ptorque between test and retest ranged from -3.7% to 3.7% with no significant mean directional bias. Overall, our findings establish the validity of torque measurements using the tested trunk module. Also considering the excellent test-retest reliability of peak torque measurements, we conclude that this latest-generation isokinetic dynamometer could be used with confidence to evaluate trunk muscle function for clinical or athletic purposes. Copyright © 2014 Elsevier Ltd. All rights reserved.

  8. Comparison of isokinetic muscle strength and muscle power by types of warm-up.

    Science.gov (United States)

    Sim, Young-Je; Byun, Yong-Hyun; Yoo, Jaehyun

    2015-05-01

    [Purpose] The purpose of this study was to clarify the influence of static stretching at warm-up on the isokinetic muscle torque (at 60°/sec) and muscle power (at 180°/sec) of the flexor muscle and extensor muscle of the knee joint. [Subjects and Methods] The subjects of this study were 10 healthy students with no medically specific findings. The warm-up group and warm-up with stretching group performed their respective warm-up prior to the isokinetic muscle torque evaluation of the knee joint. One-way ANOVA was performed by randomized block design for each variable. [Results] The results were as follows: First, the flexor peak torque and extensor peak torque of the knee joint tended to decrease at 60°/sec in the warm-up with stretching group compared with the control group and warm-up group, but without statistical significance. Second, extensor power at 180°/sec was also not statistically significant. However, it was found that flexor power increased significantly in the warm-up with stretching group at 180°/sec compared with the control group and warm-up group in which stretching was not performed. [Conclusion] Therefore, it is considered that in healthy adults, warm-up including two sets of stretching for 20 seconds per muscle group does not decrease muscle strength and muscle power.

  9. Gas exchange kinetics following concentric-eccentric isokinetic arm and leg exercise.

    Science.gov (United States)

    Drescher, U; Mookerjee, S; Steegmanns, A; Knicker, A; Hoffmann, U

    2017-06-01

    To evaluate the effects of exercise velocity (60, 150, 240deg∙s -1 ) and muscle mass (arm vs leg) on changes in gas exchange and arterio-venous oxygen content difference (avDO 2 ) following high-intensity concentric-eccentric isokinetic exercise. Fourteen subjects (26.9±3.1years) performed a 3×20-repetition isokinetic exercise protocol. Recovery beat-to-beat cardiac output (CO) and breath-by-breath gas exchange were recorded to determine post-exercise half-time (t 1/2 ) for oxygen uptake (V˙O 2 pulm), carbon dioxide output (V˙CO 2 pulm), and ventilation (V˙ E ). Significant differences of the t 1/2 values were identified between 60 and 150deg∙s -1 . Significant differences in the t 1/2 values were observed between V˙O 2 pulm and V˙CO 2 pulm and between V˙CO 2 pulm and V˙ E . The time to attain the first avDO 2 -peak showed significant differences between arm and leg exercise. The present study illustrates, that V˙O 2 pulm kinetics are distorted due to non-linear CO dynamics. Therefore, it has to be taken into account, that V˙O 2 pulm may not be a valuable surrogate for muscular oxygen uptake kinetics in the recovery phases. Copyright © 2017 Elsevier B.V. All rights reserved.

  10. Reduction of dinitrogen ligands

    International Nuclear Information System (INIS)

    Richards, R.L.

    1983-01-01

    Processes of dinitrogen ligand reduction in complexes of transition metals are considered. The basic character of the dinitrogen ligand is underlined. Data on X-ray photoelectronic spectroscopy and intensities of bands ν (N 2 ) in IR-spectra of nitrogen complexes are given. The mechanism of protonation of an edge dinitrogen ligand is discussed. Model systems and mechanism of nitrogenogenase are compared

  11. Ligands in PSI structures

    International Nuclear Information System (INIS)

    Kumar, Abhinav; Chiu, Hsiu-Ju; Axelrod, Herbert L.; Morse, Andrew; Elsliger, Marc-André; Wilson, Ian A.; Deacon, Ashley

    2010-01-01

    A survey of the types and frequency of ligands that are bound to PSI structures is analyzed as well as their utility in functional annotation of previously uncharacterized proteins. Approximately 65% of PSI structures report some type of ligand(s) that is bound in the crystal structure. Here, a description is given of how such ligands are handled and analyzed at the JCSG and a survey of the types, variety and frequency of ligands that are observed in the PSI structures is also compiled and analyzed, including illustrations of how these bound ligands have provided functional clues for annotation of proteins with little or no previous experimental characterization. Furthermore, a web server was developed as a tool to mine and analyze the PSI structures for bound ligands and other identifying features

  12. Learning effect of isokinetic measurements in healthy subjects, and reliability and comparability of Biodex and Lido dynamometers

    DEFF Research Database (Denmark)

    Lund, Hans; Søndergaard, K; Zachariassen, T

    2005-01-01

    The aim of this study was to examine the learning effect during a set of isokinetic measurements, to evaluate the reliability of the Biodex System 3 PRO dynamometer, and to compare the Biodex System 3 PRO and the Lido Active dynamometers on both extension and flexion over the elbow and the knee a...

  13. Efficacy of kinesio taping on isokinetic quadriceps torque in knee osteoarthritis: a double blinded randomized controlled study.

    Science.gov (United States)

    Anandkumar, Sudarshan; Sudarshan, Shobhalakshmi; Nagpal, Pratima

    2014-08-01

    Double blind pre-test post-test control group design. To compare the isokinetic quadriceps torque, standardized stair-climbing task (SSCT) and pain during SSCT between subjects diagnosed with knee osteoarthritis pre and post kinesio tape (KT) application with and without tension. Strength of the quadriceps and torque producing capability is frequently found to be compromised in knee osteoarthritis. The efficacy of KT in improving isokinetic quadriceps torque in knee osteoarthritis is unknown, forming the basis for this study. Forty subjects were randomly allocated to either the experimental (therapeutic KT with tension) or control group (sham KT without tension) with the allocation being concealed. Pre and post test measurements of isokinetic quadriceps torque, SSCT and pain during SSCT were carried out by a blinded assessor. A large effect size with significant improvements in the peak quadriceps torque (concentric and eccentric at angular velocities of 90° per second and 120° per second), SSCT and pain were obtained in the experimental group when compared to the control group. Application of therapeutic KT is effective in improving isokinetic quadriceps torque, SSCT and reducing pain in knee osteoarthritis.

  14. Reliability of a device for the knee and ankle isometric and isokinetic strength testing in older adults.

    Science.gov (United States)

    Bergamin, Marco; Gobbo, Stefano; Bullo, Valentina; Vendramin, Barbara; Duregon, Federica; Frizziero, Antonio; Di Blasio, Andrea; Cugusi, Lucia; Zaccaria, Marco; Ermolao, Andrea

    2017-01-01

    Lower extremity muscle mass, strength, power, and physical performance are critical determinants of independent functioning in later life. Isokinetic dynamometers are becoming very common in assessing different features of muscle strength, in both research and clinical practice; however, reliability studies are still needed to support the extended use of those devices. The purpose of this study is to assess the test-retest reliability of knee and ankle isokinetic and isometric strength testing protocols in a sample of older healthy subjects, using a new and untested isokinetic multi-joint evaluation system. Sixteen male and fourteen female older adults (mean age 65.2 ± 4.6 years) were assessed in two testing sessions. Each participant performed a randomized testing procedure that includes different isometric and isokinetic tests for knee and ankle joints. All participants concluded the trial safety and no subject reported any discomfort throughout the overall assessment. Coefficients of correlation between measures were calculated showing moderate to strong effects among all test-retest assessments and paired-sample t test showed only one significant difference (pisometric strength provided reliable test-retest measures in healthy older adults. Ib.

  15. Absolute and relative reliability of isokinetic and isometric trunk strength testing using the IsoMed-2000 dynamometer.

    Science.gov (United States)

    Roth, Ralf; Donath, Lars; Kurz, Eduard; Zahner, Lukas; Faude, Oliver

    2017-03-01

    The present study aimed to assess the between day reliability of isokinetic and isometric peak torque (PT) during trunk measurement on an isokinetic device (IsoMed 2000). Test-retest-protocol on five separate days. Fifteen healthy sport students (8 female and 7 male) aged 21 to 26. PT was assessed in isometric back extension and flexion as well as right and left rotation. Isokinetic strength was captured at a speed of 60°/s and 150°/s for all tasks. For none of the assessed parameters a meaningful variation in PT during test days was observed. Relative reliability (ICC = 0.85-0.96) was excellent for all tasks. Estimates of absolute reliability as Coefficient of Variation (CoV) and Standard Error of Measurement (SEM in Nm/kg lean body mass) remained stable for isometric (6.9% strength measurement in flexion and extension or trunk rotation in either isometric or isokinetic condition is highly reliable. Therefore, it seems possible to elucidate changes which are smaller than 10% due to intervention programs when a preceding familiarization condition was applied. Copyright © 2016 Elsevier Ltd. All rights reserved.

  16. Hamstring and Quadriceps Isokinetic Strength Deficits Are Weak Risk Factors for Hamstring Strain Injuries: A 4-Year Cohort Study

    NARCIS (Netherlands)

    van Dyk, Nicol; Bahr, Roald; Whiteley, Rodney; Tol, Johannes L.; Kumar, Bhavesh D.; Hamilton, Bruce; Farooq, Abdulaziz; Witvrouw, Erik

    2016-01-01

    A hamstring strain injury (HSI) has become the most common noncontact injury in soccer. Isokinetic muscle strength deficits are considered a risk factor for HSIs. However, underpowered studies with small sample sizes unable to determine small associations have led to inconclusive results regarding

  17. At return to play following hamstring injury the majority of professional football players have residual isokinetic deficits

    NARCIS (Netherlands)

    Tol, Johannes L.; Hamilton, Bruce; Eirale, Cristiano; Muxart, Patrice; Jacobsen, Philipp; Whiteley, Rod

    2014-01-01

    There is an ongoing debate regarding the optimal criteria for return to sport after an acute hamstring injury. Less than 10% isokinetic strength deficit is generally recommended but this has never been documented in professional football players after rehabilitation. Our aim was to evaluate

  18. Isometric and isokinetic muscle strength in the upper extremity can be reliably measured in persons with chronic stroke.

    Science.gov (United States)

    Ekstrand, Elisabeth; Lexell, Jan; Brogårdh, Christina

    2015-09-01

    To evaluate the test-retest reliability of isometric and isokinetic muscle strength measurements in the upper extremity after stroke. A test-retest design. Forty-five persons with mild to moderate paresis in the upper extremity > 6 months post-stroke. Isometric arm strength (shoulder abduction, elbow flexion), isokinetic arm strength (elbow extension/flexion) and isometric grip strength were measured with electronic dynamometers. Reliability was evaluated with intra-class correlation coefficients (ICC), changes in the mean, standard error of measurements (SEM) and smallest real differences (SRD). Reliability was high (ICCs: 0.92-0.97). The absolute and relative (%) SEM ranged from 2.7 Nm (5.6%) to 3.0 Nm (9.4%) for isometric arm strength, 2.6 Nm (7.4%) to 2.9 Nm (12.6%) for isokinetic arm strength, and 22.3 N (7.6%) to 26.4 N (9.2%) for grip strength. The absolute and relative (%) SRD ranged from 7.5 Nm (15.5%) to 8.4 Nm (26.1%) for isometric arm strength, 7.1 Nm (20.6%) to 8.0 Nm (34.8%) for isokinetic arm strength, and 61.8 N (21.0%) to 73.3 N (25.6%) for grip strength. Muscle strength in the upper extremity can be reliably measured in persons with chronic stroke. Isometric measurements yield smaller measurement errors than isokinetic measurements and might be preferred, but the choice depends on the research question.

  19. Effects of isokinetic calf muscle exercise program on muscle strength and venous function in patients with chronic venous insufficiency.

    Science.gov (United States)

    Ercan, Sabriye; Çetin, Cem; Yavuz, Turhan; Demir, Hilmi M; Atalay, Yurdagül B

    2018-05-01

    Objective The aim of this study was to observe the change of the ankle joint range of motion, the muscle strength values measured with an isokinetic dynamometer, pain scores, quality of life scale, and venous return time in chronic venous insufficiency diagnosed patients by prospective follow-up after 12-week exercise program including isokinetic exercises. Methods The patient group of this study comprised 27 patients (23 female, 4 male) who were diagnosed with chronic venous insufficiency. An exercise program including isokinetic exercise for the calf muscle was given to patients three days per week for 12 weeks. At the end of 12 weeks, five of the patients left the study due to inadequate compliance with the exercise program. As a result, control data of 22 patients were included. Ankle joint range of active motion, isokinetic muscle strength, pain, quality of life, and photoplethysmography measurements were assessed before starting and after the exercise program. Results Evaluating changes of the starting and control data depending on time showed that all isokinetic muscle strength measurement parameters, range of motion, and overall quality of life values of patients improved. Venous return time values have also increased significantly ( p < 0.05). Conclusion In conclusion, increase in muscle strength has been provided with exercise therapy in patients with chronic venous insufficiency. It has been determined that the increase in muscle strength affected the venous pump and this ensured improvement in venous function and range of motion of the ankle. In addition, it has been detected that pain reduced and quality of life improved after the exercise program.

  20. Isokinetic eccentric resistance training prevents loss in mechanical muscle function after running

    DEFF Research Database (Denmark)

    Oliveira, Anderson S. C.; Caputo, Fabrizio; Aagaard, Per

    2013-01-01

    session, subjects performed treadmill running (~35 min) and the previously mentioned measurements were repeated immediately after running. Subsequently, subjects were randomized to training (n = 12) consisting of 24 sessions of maximal IERT knee extensors actions at 180° s(-1), or served as controls (n...... damages. However, IERT may not avoid reductions in explosive muscle actions. In turn, this may allow more intense training sessions to be performed, facilitating the adaptive response to running training.......The aim of the study was to verify whether 8 weeks of resistance training employing maximal isokinetic eccentric (IERT) knee extensor actions would reduce the acute force loss observed after high-intensity treadmill running exercise. It was hypothesized that specific IERT would induce protective...

  1. Tennis players show a lower coactivation of the elbow antagonist muscles during isokinetic exercises.

    Science.gov (United States)

    Bazzucchi, Ilenia; Riccio, Maria Elena; Felici, Francesco

    2008-10-01

    Previous studies have suggested that muscle coactivation could be reduced by a recurrent activity (training, daily activities). If this was correct, skilled athletes should show a specific muscle activation pattern with a low level of coactivation of muscles which are typically involved in their discipline. In particular, the aim of this study was to verify the hypothesis that the amount of antagonist activation of biceps brachii (BB) and triceps brachii (TB) is different between tennis players and non-players individuals during maximal isokinetic contractions. Ten young healthy men and eight male tennis players participated in the study. The surface electromyographic signals (sEMG) were recorded from the BB and TB muscles during three maximal voluntary isometric contractions (MVC) of elbow flexors and extensors and a set of three maximal elbow flexions and extensions at 15 degrees , 30 degrees , 60 degrees , 120 degrees , 180 degrees and 240 degrees /s. Normalized root mean square (RMS) of sEMG was calculated as an index of sEMG amplitude. Antagonist activation (%RMSmax) of TB was significantly lower in tennis players (from 14.0+/-7.9% at MVC to 16.3+/-8.9% at 240 degrees /s) with respect to non-players (from 27.7+/-19.7% at MVC to 38.7+/-17.6% at 240 degrees /s) at all angular velocities. Contrary to non-players, tennis players did not show any difference in antagonist activation between BB and TB muscles. Tennis players, with a constant practice in controlling forces around the elbow joint, learn how to reduce coactivation of muscles involved in the control of this joint. This has been shown by the lower antagonist muscular activity of triceps brachii muscle during isokinetic elbow flexion found in tennis players with respect to non-players.

  2. Analysis of isokinetic muscle function and postural control in individuals with intermittent claudication

    Directory of Open Access Journals (Sweden)

    Morgan Lanzarin

    2016-02-01

    Full Text Available BACKGROUND: Intermittent claudication (IC is a debilitating condition that mostly affects elderly people. IC is manifested by a decrease in ambulatory function. Individuals with IC present with motor and sensory nerve dysfunction in the lower extremities, which may lead to deficits in balance. OBJECTIVE: This study aimed to measure postural control and isokinetic muscle function in individuals with intermittent claudication. METHOD: The study included 32 participants of both genders, 16 IC participants (mean age: 64 years, SD=6 and 16 healthy controls (mean age: 67 years, SD=5, which were allocated into two groups: intermittent claudication group (ICG and control group (CG. Postural control was assessed using the displacement and velocity of the center of pressure (COP during the sensory organization test (SOT and the motor control test (MCT. Muscle function of the flexor and extensor muscles of the knee and ankle was measured by an isokinetic dynamometer. Independent t tests were used to calculate the between-group differences. RESULTS: The ICG presented greater displacement (p =0.027 and speed (p =0.033 of the COP in the anteroposterior direction (COPap during the MCT, as well as longer latency (p =0.004. There were no between-group differences during the SOT. The ICG showed decreased muscle strength and power in the plantar flexors compared to the CG. CONCLUSION: Subjects with IC have lower values of strength and muscle power of plantiflexores, as well as changes in postural control in dynamic conditions. These individuals may be more vulnerable to falls than healthy subjects.

  3. A Comparison of Isokinetic Knee Strength and Power Output Ratios Between Female Basketball and Volleyball Players

    Directory of Open Access Journals (Sweden)

    Kabaciński Jarosław

    2017-09-01

    Full Text Available Purpose. Tests such as the counter movement jump (CMJ and squat jump (SJ allow for determining the ratio of maximal power output generated during SJ to CMJ (S/C. The isokinetic peak torque ratio of the hamstrings contracting eccentrically to the quadriceps contracting concentrically (H/Q is defined as functional H/Q. The purpose of this study was to compare the S/C and functional H/Q between female basketball and volleyball players. Methods. The total of 14 female basketball players (age, 19.8 ± 1.4 years and 12 female volleyball players (age, 22.3 ± 4.2 years participated in the study. A piezoelectric force platform was used for the CMJ and SJ. Moreover, isokinetic tests of the hamstrings and quadriceps muscle torque during eccentric and concentric contraction were performed. Results. The results of the S/C and functional H/Q at 90 deg · s-1/60 deg · s-1 velocities were higher in basketball players (87.3 ± 9.1% and 91.4 ± 9.3%, respectively than in volleyball players (83.1 ± 9.8% and 83.6 ± 16.5%, respectively. No significant differences in S/C or functional H/Q values between the two groups were found (p > 0.05. Conclusions. Decreasing the S/C may result from an improvement in the power output during CMJ and a better utilization of the stretch-shortening cycle effect. Balancing the functional H/Q through increasing the eccentric hamstrings strength can provide dynamic knee joint stabilization.

  4. Isokinetic strength and endurance after percutaneous and open surgical repair of Achilles tendon ruptures.

    Science.gov (United States)

    Goren, David; Ayalon, Moshe; Nyska, Meir

    2005-04-01

    Reports on complete spontaneous Achilles tendon ruptures and associated treatment have become more frequent in the literature in the past two decades, as has the request for treatments that enable the finest possible functional recovery. The best available treatment is a matter of considerable controversy in the literature. The purpose of this study was to compare the isokinetic strength and endurance of the plantarflexor muscle-tendon unit in subjects who sustained rupture of the Achilles tendon and underwent either open surgery or closed percutaneous repair of the Achilles tendon. Twenty patients (18 males, 2 females) with spontaneous ruptures of the Achilles tendon were included in this study. Ten patients were treated by open surgery, and 10 patients were treated percutaneously. All patients had ruptured their Achilles tendon more than 6 months before the study, and all of the ruptures occurred 3.5 years or less before the day of the testing. All patients underwent an oriented physical examination. An isokinetic Biodex dynamometer (Biodex Medical System, Shirley, NY) was used to measure ankle joint angle, and in plantarflexion to calculate the torque at the ankle joint (Newton/meter), and the average work (jouls) for both maximal power and endurance. Each measurement was compared to the normal ankle. Biodex dynamometer evaluations at 90 deg/sec demonstrated a significant difference of maximal voluntary plantarflexor torque, endurance performance and range of motion at the ankle joint between the involved and uninvolved sides in patients treated by either mode of treatment. Yet, no statistically significant differences were revealed for the parameters mentioned above between the subjects that were treated either percutaneously or by an open surgery. In functional terms, the biomechanical outcomes of open surgery and percutaneous repair for acute ruptures of the Achilles tendon are both effective.

  5. Effects of photobiomodulation on the fatigue level in elderly women: an isokinetic dynamometry evaluation.

    Science.gov (United States)

    Vassão, P G; Toma, R L; Antunes, H K M; Tucci, H T; Renno, A C M

    2016-02-01

    Aging is responsible by a series of morphological and functional modifications that lead to a decline of muscle function, particularly in females. Muscle tissue in elderly people is more susceptible to fatigue and, consequently, to an increased inability to maintain strength and motor control. In this context, therapeutic approaches able of attenuating muscle fatigue have been investigated. Among these, the photobiomodulation demonstrate positive results to interacts with biological tissues, promoting the increase in cell energy production. Thus, the aim of this study was to investigate the effects of photobiomodulation (808 nm, 250 J/cm(2), 100 mW, 7 J each point) in the fatigue level and muscle performance in elderly women. Thirty subjects entered a crossover randomized double-blinded placebo-controlled trial. Photobiomodulation was delivered on the rectus femoris muscle of the dominant limb immediately before the fatigue protocol. In both sessions, peripheral muscle fatigue was analyzed by surface electromyography (EMG) and blood lactate analysis. Muscle performance was evaluated using an isokinetic dynamometer. The results showed that photobiomodulation was able of reducing muscle fatigue by a significant increase of electromyographic fatigue index (EFI) (p = 0.047) and decreasing significantly lactate concentration 6 min after the performance of the fatigue protocol (p = 0. 0006) compared the placebo laser session. However, the photobiomodulation was not able of increasing muscle performance measured by the isokinetic dynamometer. Thus, it can be conclude that the photobiomodulation was effective in reducing fatigue levels. However, no effects of photobiomodulation on muscle performance was observed.

  6. Hyperventilation-induced respiratory alkalosis falls short of countering fatigue during repeated maximal isokinetic contractions.

    Science.gov (United States)

    Sakamoto, Akihiro; Naito, Hisashi; Chow, Chin Moi

    2015-07-01

    Hyperventilation, implemented during recovery of repeated maximal sprints, has been shown to attenuate performance decrement. This study evaluated the effects of hyperventilation, using strength exercises, on muscle torque output and EMG amplitude. Fifteen power-trained athletes underwent maximal isokinetic knee extensions consisting of 12 repetitions × 8 sets at 60°/s and 25 repetitions × 8 sets at 300°/s. The inter-set interval was 40 s for both speeds. For the control condition, subjects breathed spontaneously during the interval period. For the hyperventilation condition, subjects hyperventilated for 30 s before each exercise set (50 breaths/min, PETCO2: 20-25 mmHg). EMG was recorded from the vastus medialis and lateralis muscles to calculate the mean amplitude for each contraction. Hyperventilation increased blood pH by 0.065-0.081 and lowered PCO2 by 8.3-10.3 mmHg from the control values (P < 0.001). Peak torque declined with repetition and set numbers for both speeds (P < 0.001), but the declining patterns were similar between conditions. A significant, but small enhancement in peak torque was observed with hyperventilation at 60°/s during the initial repetition phase of the first (P = 0.032) and fourth sets (P = 0.040). EMG amplitude also declined with set number (P < 0.001) for both speeds and muscles, which was, however, not attenuated by hyperventilation. Despite a minor ergogenic effect in peak torque at 60°/s, hyperventilation was not effective in attenuating the decrement in torque output at 300°/s and decrement in EMG amplitude at both speeds during repeated sets of maximal isokinetic knee extensions.

  7. 3D strength surfaces for ankle plantar- and dorsi-flexion in healthy adults: an isometric and isokinetic dynamometry study

    Directory of Open Access Journals (Sweden)

    Sara J. Hussain

    2016-11-01

    Full Text Available Abstract Background The ankle is an important component of the human kinetic chain, and deficits in ankle strength can negatively impact functional tasks such as balance and gait. While peak torque is influenced by joint angle and movement velocity, ankle strength is typically reported for a single angle or movement speed. To better identify deficits and track recovery of ankle strength after injury or surgical intervention, ankle strength across a range of movement velocities and joint angles in healthy adults is needed. Thus, the primary goals of this study were to generate a database of strength values and 3-dimensional strength surface models for plantarflexion (PF and dorsiflexion (DF ankle strength in healthy men and women. Secondary goals were to develop a means to estimate ankle strength percentiles as well as examine predictors of maximal ankle strength in healthy adults. Methods Using an isokinetic dynamometer, we tested PF and DF peak torques at five joint angles (−10° [DF], 0° [neutral], 10° [PF], 20° [PF] and 30° [PF] and six velocities (0°/s, 30°/s, 60°/s, 90°/s, 120°/s and 180°/s in 53 healthy adults. These data were used to generate 3D plots, or “strength surfaces”, for males and females for each direction; surfaces were fit using a logistic equation. We also tested predictors of ankle strength, including height, weight, sex, and self-reported physical activity levels. Results Torque-velocity and torque-angle relationships at the ankle interact, indicating that these relationships are interdependent and best modeled using 3D surfaces. Sex was the strongest predictor of ankle strength over height, weight, and self-reported physical activity levels. 79 to 97 % of the variance in mean peak torque was explained by joint angle and movement velocity using logistic equations, for men and women and PF and DF directions separately. Conclusions The 3D strength data and surface models provide a more comprehensive dataset

  8. 3D strength surfaces for ankle plantar- and dorsi-flexion in healthy adults: an isometric and isokinetic dynamometry study.

    Science.gov (United States)

    Hussain, Sara J; Frey-Law, Laura

    2016-01-01

    The ankle is an important component of the human kinetic chain, and deficits in ankle strength can negatively impact functional tasks such as balance and gait. While peak torque is influenced by joint angle and movement velocity, ankle strength is typically reported for a single angle or movement speed. To better identify deficits and track recovery of ankle strength after injury or surgical intervention, ankle strength across a range of movement velocities and joint angles in healthy adults is needed. Thus, the primary goals of this study were to generate a database of strength values and 3-dimensional strength surface models for plantarflexion (PF) and dorsiflexion (DF) ankle strength in healthy men and women. Secondary goals were to develop a means to estimate ankle strength percentiles as well as examine predictors of maximal ankle strength in healthy adults. Using an isokinetic dynamometer, we tested PF and DF peak torques at five joint angles (-10° [DF], 0° [neutral], 10° [PF], 20° [PF] and 30° [PF]) and six velocities (0°/s, 30°/s, 60°/s, 90°/s, 120°/s and 180°/s) in 53 healthy adults. These data were used to generate 3D plots, or "strength surfaces", for males and females for each direction; surfaces were fit using a logistic equation. We also tested predictors of ankle strength, including height, weight, sex, and self-reported physical activity levels. Torque-velocity and torque-angle relationships at the ankle interact, indicating that these relationships are interdependent and best modeled using 3D surfaces. Sex was the strongest predictor of ankle strength over height, weight, and self-reported physical activity levels. 79 to 97 % of the variance in mean peak torque was explained by joint angle and movement velocity using logistic equations, for men and women and PF and DF directions separately. The 3D strength data and surface models provide a more comprehensive dataset of ankle strength in healthy adults than previously reported. These

  9. Schiff base ligand

    Indian Academy of Sciences (India)

    Unknown

    Low-temperature stoichiometric Schiff base reaction in air in 3 : 1 mole ratio between benz- aldehyde and triethylenetetramine (trien) in methanol yields a novel tetraaza µ-bis(bidentate) acyclic ligand L. It was .... electrochemical work was performed as reported in ..... change in ligand shape through change in oxidation.

  10. Isokinetic force of under-twenties soccer players: comparison of players in different field positions

    Directory of Open Access Journals (Sweden)

    Raphael Mendes Ritti Dias

    2007-06-01

    Full Text Available During a soccer match, countless movements involving muscular force are performed. While some studies have analyzed the force exerted by soccer players, their results have been divergent, particularly when force has been analyzed with respect to fi eld positions. The objective of this study was to compare peak torque, total muscular work, maximum power and isokinetic fatigue index of the knee fl exor and extensor muscles of soccer players in a variety of fi eld positions. Seventy-eight under-twenty soccer players were classifi ed according to the position they play: goalkeepers (n=7, full backs (n=14, wingers (n=16, defensive midfi elders (n=11, center midfi elders (n=14 and forwards (n=16. The concentric isokinetic force of knee fl exor and extensor muscles was evaluated using an isokinetic dynamometer, Cybex® brand Norm™ 6000 model (CSMI, USA. Data was analyzed in terms of non-parametric statistics and results expressed in medians and semi-interquartile range. The Kruskal-Wallis test was applied and when results were signifi cant to pRESUMO Durante uma partida de futebol são realizados inúmeros movimentos que envolvem a força muscular. Embora alguns estudos tenham analisado a força de jogadores de futebol, os resultados encontrados têm sido controversos, principalmente quando analisada a força em função da posição de jogo. O objetivo deste estudo foi comparar o pico de torque, trabalho muscular total, potência máxima e índice de fadiga isocinético dos músculos fl exores e extensores de joelho de jogadores de futebol que atuam em diferentes posições de jogo. Foram incluídos 78 atletas de futebol, pertencentes à categoria Sub-20, foram agrupados de acordo com a posição em campo de jogo: goleiros (n=7, zagueiros (n=14, laterais (n=16, volantes (n=11, meio campo (n=14 e atacantes (n=16. Foi realizada avaliação da força isocinética concêntrica dos músculos fl exores e extensores de joelho em dinamômetro isocin

  11. BMD in elite female triathletes is related to isokinetic peak torque without any association to sex hormone concentrations

    DEFF Research Database (Denmark)

    Helge, Eva Wulff; Melin, Anna; Waaddegaard, Mette

    2012-01-01

    Female endurance athletes suffering from low energy availability and reproductive hormonal disorders are at risk of low BMD. Muscle forces acting on bone may have a reverse site-specific effect. Therefore we wanted to test how BMD in female elite triathletes was associated to isokinetic peak torque...... (IPT) and reproductive hormone concentrations (RHC). A possible effect of oral contraceptives (OCON's) is taken into consideration....

  12. The effect of peculiar complex core balance training on isokinetic muscle functions of the knee and lumbus

    OpenAIRE

    Lee, Myungsun; Han, Gunsoo

    2016-01-01

    [Purpose] This study aimed to investigate the effect of peculiar complex core balance training on the isokinetic muscle function of the knee joint and lumbus to provide fundamental data for establishing a training program that focuses on improving the performance and prevention of injury by developing the core and low extremity muscles. [Subjects and Methods] The participants in this study included a total of ten high school athletes involved in a throwing event for over five years. The subje...

  13. Knee-joint proprioception during 30-day 6 degrees head-down bed rest with isotonic and isokinetic exercise training

    Science.gov (United States)

    Bernauer, E. M.; Walby, W. F.; Ertl, A. C.; Dempster, P. T.; Bond, M.; Greenleaf, J. E.

    1994-01-01

    To determine if daily isotonic exercise or isokinetic exercise training coupled with daily leg proprioceptive training, would influence leg proprioceptive tracking responses during bed rest (BR), 19 men (36 +/- SD 4 years, 178 +/- 7 cm, 76.8 +/- 7.8 kg) were allocated into a no-exercise (NOE) training control group (n = 5), and isotonic exercise (ITE, n = 7) and isokinetic exercise (IKE, n = 7) training groups. Exercise training was conducted during BR for two 30-min periods.d-1, 5 d.week-1. Only the IKE group performed proprioceptive training using a new isokinetic procedure with each lower extremity for 2.5 min before and after the daily exercise training sessions; proprioceptive testing occurred weekly for all groups. There were no significant differences in proprioceptive tracking scores, expressed as a percentage of the perfect score of 100, in the pre-BR ambulatory control period between the three groups. Knee extension and flexion tracking responses were unchanged with NOE during BR, but were significantly greater (*p < 0.05) at the end of BR in both exercise groups when compared with NOE responses (extension: NOE 80.7 +/- 0.7%, ITE 82.9* +/- 0.6%, IKE 86.5* +/- 0.7%; flexion: NOE 77.6 +/- 1.5%, ITE 80.0 +/- 0.8% (NS), IKE 83.6* +/- 0.8%). Although proprioceptive tracking was unchanged during BR with NOE, both isotonic exercise training (without additional proprioceptive training) and especially isokinetic exercise training when combined with daily proprioceptive training, significantly improved knee proprioceptive tracking responses after 30 d of BR.

  14. Knee-Joint Proprioception During 30-Day 6 deg Head-Down Bed Rest with Isotonic and Isokinetic Exercise Training

    Science.gov (United States)

    Bernauer, E. M.; Walby, W. F.; Ertl, A. C.; Dempster, P. T.; Bond, M.; Greenleaf, J. E.

    1994-01-01

    To determine if daily isotonic exercise or isokinetic exercise training coupled with daily log proprioceptive training, would influence log proprioceptive tracking responses during Bed Rest (BR), 19 men (36 +/- SD 4 years, 178 +/- 7 cm, 76.8 +/- 7.8 kg) were allocated into a NO-Exercise (NOE) training control group (n = 5), and IsoTanic Exercise (ITE, n = 7) and IsoKinetic Exercise (IKE, n = 7) training groups. Exercise training was conducted during BR for two 30-min period / d, 5 d /week. Only the IKE group performed proprioceptive training using a now isokinetic procedure with each lower extremity for 2.5 min before and after the daily exercise training sessions; proprioceptive testing occurred weekly for all groups. There were no significant differences in proprioceptive tracking scores, expressed as a percentage of the perfect score of 100, in the pro-BR ambulatory control period between the three groups. Knee extension and flexion tracking responses were unchanged with NOE during BR, but were significantly greater (*p less than 0.05) at the end of BR in both exercise groups when compared with NOE responses (extension: NOE 80.7 +/- 0.7%, ITE 82.9 +/- 0.6%, IKE 86.5* +/- 0.7%; flexion: NOE 77.6 +/- 1.50, ITE 80.0 +/- 0.8% (NS), IKE 83.6* +/- 0.8%). Although proprioceptive tracking was unchanged during BR with NOE, both lsotonic exercise training (without additional propriaceptive training) and especially isokinetic exercise training when combined with daily proprioceptive training, significantly improved knee proprioceptive tracking responses after 30 d of BR.

  15. Ligand modeling and design

    Energy Technology Data Exchange (ETDEWEB)

    Hay, B.P. [Pacific Northwest National Lab., Richland, WA (United States)

    1997-10-01

    The purpose of this work is to develop and implement a molecular design basis for selecting organic ligands that would be used in the cost-effective removal of specific radionuclides from nuclear waste streams. Organic ligands with metal ion specificity are critical components in the development of solvent extraction and ion exchange processes that are highly selective for targeted radionuclides. The traditional approach to the development of such ligands involves lengthy programs of organic synthesis and testing, which in the absence of reliable methods for screening compounds before synthesis, results in wasted research effort. The author`s approach breaks down and simplifies this costly process with the aid of computer-based molecular modeling techniques. Commercial software for organic molecular modeling is being configured to examine the interactions between organic ligands and metal ions, yielding an inexpensive, commercially or readily available computational tool that can be used to predict the structures and energies of ligand-metal complexes. Users will be able to correlate the large body of existing experimental data on structure, solution binding affinity, and metal ion selectivity to develop structural design criteria. These criteria will provide a basis for selecting ligands that can be implemented in separations technologies through collaboration with other DOE national laboratories and private industry. The initial focus will be to select ether-based ligands that can be applied to the recovery and concentration of the alkali and alkaline earth metal ions including cesium, strontium, and radium.

  16. Myocellular enzyme leakage, polymorphonuclear neutrophil activation and delayed onset muscle soreness induced by isokinetic eccentric exercise.

    Science.gov (United States)

    Croisier, J L; Camus, G; Deby-Dupont, G; Bertrand, F; Lhermerout, C; Crielaard, J M; Juchmès-Ferir, A; Deby, C; Albert, A; Lamy, M

    1996-01-01

    To address the question of whether delayed onset muscular soreness (DOMS) following intense eccentric muscle contraction could be due to increased production of the arachidonic acid derived product prostaglandin E2 (PGE2). 10 healthy male subjects were submitted to eccentric and concentric isokinetic exercises on a Kin Trex device at 60 degrees/s angular velocity. Exercise consisted of 8 stages of 5 maximal contractions of the knee extensor and flexor muscle groups of both legs separated by 1 min rest phases. There was an interval of at least 30 days between eccentric and concentric testing, and the order of the two exercise sessions was randomly assigned. The subjective presence and intensity of DOMS was evaluated using a visual analogue scale, immediately, following 24 h and 48 h after each test. Five blood samples were drawn from an antecubital vein: at rest before exercise, immediately after, after 30 min recovery, 24 h and 48 h after the tests. The magnitude of the acute inflammatory response to exercise was assessed by measuring plasma levels of polymorphonuclear elastase ([EL]), myeloperoxidase ([MPO]) and PGE2 ([PGE2]). Using two way analysis of variance, it appeared that only eccentric exercise significantly increased [EL] and DOMS, especially of the hamstring muscles. Furthermore, a significant decrease in eccentric peak torque of this muscle group only was observed on day 2 after eccentric work (- 21%; P < 0.002). Serum activity of creatine kinase and serum concentration of myoglobin increased significantly 24 and 48 h after both exercise tests. However, these variables reached significantly higher values following eccentric contractions 48 h after exercise. Mean [PGE2] in the two exercise modes remained unchanged over time and were practically equal at each time point. On the basis of these findings, we conclude that the magnitude of polymorphonuclear (PMN) activation, muscle damage, and DOMS are greater after eccentric than after concentric muscle

  17. Seasonal variation in isokinetic strength of knee flexors and extensors in soccer players

    Directory of Open Access Journals (Sweden)

    Michal Lehnert

    2015-06-01

    Full Text Available BACKGROUND: Muscle strength is an important factor in soccer from the performance and health perspective. There is a lack of knowledge about changes in muscle strength of the knee flexors and extensors and their ratios during annual training cycle. OBJECTIVES: The aim of this study was to evaluate the seasonal variability of the observed parameters of isokinetic strength of the knee flexors and extensors in soccer players, U19, from the performance and health perspective. METHODS: The strength of the knee flexors and extensors was measured in players U19 category (n = 9; the average age 18.5 ±0.4 years on the isokinetic dynamometer IsoMed 2000 in angular velocity 60° × s-1. Measurement was performed in concentric/concentric and excentric/excentric mode of muscle action at the beginning of the winter preparatory period, at the end of the preparatory period and at the end of the spring competitive period. Monitored parameters were absolute peak torque (PT, conventional H/Q ratio (H/QCON, functional H/Q ratio (H/QFUN and functional H/Q ratio in range 10-30° of knee flexion (H/QFUN_10-30. RESULTS: Significant change in PT (p < .05 was noted only in cases of the knee extensors of the nondominant leg in the concentric mode. The evaluation of imbalance of the knee flexors and extensors by H/QCON and H/QFUN ratios did not show any significant changes, but there was found a significant decrease of the H/QFUN_10-30 ratio in the dominant leg between measurements at the beginning and at the end of the winter preparatory period. CONCLUSIONS: The results of the current study indicate that throughout the monitored periods of the annual training cycle desirable changes in knee flexors and extensors strength did not occur. The values suggest the disruption of the dynamic stabilization of the knee joint and increase in injury risk. Different dynamics of the three observed ratios confirmed that they provide different information about the physical fitness of

  18. Gender Differences in Isokinetic Strength after 60 and 90 d Bed Rest

    Science.gov (United States)

    English, K. L.; Ploutz-Snyder, R. J.; Cromwell, R. L.; Ploutz-Snyder, L. L.

    2010-01-01

    Recent reports suggest that changes in muscle strength following disuse may differ between males and females. PURPOSE: To examine potential gender differences in strength changes following 60 and 90 d of experimental bed rest. METHODS: Isokinetic extensor and flexor strength of the knee (60deg and 180deg/s, concentric only), ankle (30deg/s, concentric and eccentric), and trunk (60deg/s, concentric only) were measured following 60 d (males: n=4, 34.5+/-9.6 y; females: n=4, 35.5+/-8.2 y) and 90 d (males: n=10, 31.4+/-4.8 y; females: n=5, 37.6+/-9.9 y) of 6-degree head-down-tilt bed rest (BR; N=23). Subjects were fed a controlled diet (55%/15%/ 30%, CHO/PRO/FAT) that maintained body weight within 3% of the weight recorded on Day 3 of bed rest. After a familiarization session, testing was conducted 6 d before BR and 2 d after BR completion. Peak torque and total work were calculated for the tests performed. To allow us to combine data from both 60- and 90-d subjects, we used a mixed-model statistical analysis in which time and gender were fixed effects and bed rest duration was a random effect. Log-transformations of strength measures were utilized when necessary in order to meet statistical assumptions. RESULTS: Main effects were seen for both time and gender (p<0.05), showing decreased strength in response to bed rest for both males and females, and males stronger than females for most strength measures. Only one interaction effect was observed: females exhibited a greater loss of trunk extensor peak torque at 60 d versus pre-BR, relative to males (p=0.004). CONCLUSION: Sixty and 90 d of BR induced significant losses in isokinetic muscle strength of the locomotor and postural muscles of the knee, ankle, and trunk. Although males were stronger than females for most of the strength measures that we examined, only changes in trunk extensor peak torque were greater for females than males at day 60 of bed rest

  19. [Chronic chondromalacia of the patella: comparison of morphological (magnetic resonance) and functional findings (isokinetic parameters) after rehabilitation].

    Science.gov (United States)

    Felicetti, G; Avanza, F; Fiori, M; Brignoli, E; Rovescala, R

    1996-01-01

    The knee is a common site for injuries of the cartilage, capsule and ligament, which calls for the use of noninvasive techniques to assess injury severity properly and to plan adequate rehabilitation. Our study was aimed at comparing MR with isokinetic findings. To this purpose, 40 patients were examined; they were all affected with chondromalacia patellae, grades I-III, previously diagnosed at arthroscopy. Namely, 8 patients had grade I and 32 grades II and III chondromalacia. After MR and isokinetic exams, all patients were submitted to a standardized rehabilitation program. Our results indicate a marked decrease in quadriceps strength, especially in the most severe cases; in less severe cases, recovery was complete at 6 months, while the deficit remained in grades II and III injuries. MR yield was not relevant in 4 of 8 cases, while isokinetic findings were negative in one case. Both methods were positive in the most severe cases. At 6 months, both functional and MR findings were normal in grade I injuries, while some alterations remained in the others.

  20. Effects of the Competitive Season on the Isokinetic Muscle Parameters Changes in World-Class Handball Players.

    Science.gov (United States)

    Maurelli, Olivier; Bernard, Pierre L; Dubois, Romain; Ahmaidi, Said; Prioux, Jacques

    2018-05-25

    Maurelli, O, Bernard, PL, Dubois, R, Ahmaidi, S, and Prioux, J. Effects of the competitive season on the isokinetic muscle parameters changes in world-class handball players. J Strength Cond Res XX(X): 000-000, 2018-The aim of this study is to investigate the effects of the competitive season on isokinetic muscular parameters of the lower limbs in world-class handball players. Nineteen, male, world-class, handball players (age, 26.6 ± 5.4 years) participated in the study. Two bilateral isokinetic tests of knee joint flexors (H; hamstring) and extensors (Q; quadriceps) were performed in the beginning and end of the competitive season to determine the peak torque (PT), the mean power, and agonist-antagonist ratio, dominant-nondominant ratio (DNDR), and combined ratio. The results showed a significant decrease in PT values at low angular velocity (60°·s) in concentric mode for Q on dominant leg (p handball players. Accordingly, this study should help trainers to modify their planning to maximize strength and power qualities of the lower limbs of their players in addition to avoiding injuries.

  1. Poor correlation between handgrip strength and isokinetic performance of knee flexor and extensor muscles in community-dwelling elderly women.

    Science.gov (United States)

    Felicio, Diogo Carvalho; Pereira, Daniele Sirineu; Assumpção, Alexandra Miranda; de Jesus-Moraleida, Fabianna Resende; de Queiroz, Barbara Zille; da Silva, Juscelio Pereira; de Brito Rosa, Naysa Maciel; Dias, João Marcos Domingues; Pereira, Leani Souza Máximo

    2014-01-01

    To investigate the correlation between handgrip strength and performance of knee flexor and extensor muscles determined using an isokinetic dynamometer in community-dwelling elderly women. This was a cross-sectional study. Sample selection for the study was made by convenience, and 221 (71.07 ± 4.93 years) community-dwelling elderly women were included. Knee flexor and extensor muscle performance was measured using an isokinetic dynamometer Biodex System 3 Pro. The isokinetic variables chosen for analysis were peak torque, peak torque/bodyweight, total work/bodyweight, total work, average power, and agonist/antagonist ratio at the angular velocities of 60°/s and 180°/s. Assessment of handgrip strength was carried out using the Jamar dynamometer. Spearman's correlation coefficient was calculated to identify intervariable correlations. Only knee flexor peak torque (60°/s) and average power (60°/s), and knee extensor peak torque (180°/s) and total work (180°/s) were significantly (P women. © 2013 Japan Geriatrics Society.

  2. The effect of peculiar complex core balance training on isokinetic muscle functions of the knee and lumbus.

    Science.gov (United States)

    Lee, Myungsun; Han, Gunsoo

    2016-04-01

    [Purpose] This study aimed to investigate the effect of peculiar complex core balance training on the isokinetic muscle function of the knee joint and lumbus to provide fundamental data for establishing a training program that focuses on improving the performance and prevention of injury by developing the core and low extremity muscles. [Subjects and Methods] The participants in this study included a total of ten high school athletes involved in a throwing event for over five years. The subjects were randomly divided into two groups: The experimental group (N=5) and the control group (N=5). The experimental group underwent peculiar complex core balance training. [Results] According to the analysis of covariance, there was a significant effect of peculiar complex core balance training. Therefore, the isokinetic muscle function of the knee joint and lumbus in the experimental group participating in peculiar complex core balance training was significantly increased compared to the control group. [Conclusion] It is concluded that peculiar complex core balance training had a positive effect on the isokinetic muscle function of the knee and lumbus in throwing event athletes.

  3. Hamstring and Quadriceps Isokinetic Strength Deficits Are Weak Risk Factors for Hamstring Strain Injuries: A 4-Year Cohort Study.

    Science.gov (United States)

    van Dyk, Nicol; Bahr, Roald; Whiteley, Rodney; Tol, Johannes L; Kumar, Bhavesh D; Hamilton, Bruce; Farooq, Abdulaziz; Witvrouw, Erik

    2016-07-01

    A hamstring strain injury (HSI) has become the most common noncontact injury in soccer. Isokinetic muscle strength deficits are considered a risk factor for HSIs. However, underpowered studies with small sample sizes unable to determine small associations have led to inconclusive results regarding the role of isokinetic strength and strength testing in HSIs. To examine whether differences in isokinetic strength measures of knee flexion and extension represent risk factors for hamstring injuries in a large cohort of professional soccer players in an adequately powered study design. Cohort study; Level of evidence, 2. A total of 614 professional soccer players from 14 teams underwent isokinetic strength testing during preseason screening. Testing consisted of concentric knee flexion and extension at 60 deg/s and 300 deg/s and eccentric knee extension at 60 deg/s. A clustered multiple logistic regression analysis was used to identify variables associated with the risk of HSIs. Receiver operating characteristic (ROC) curves were calculated to determine sensitivity and specificity. Of the 614 players, 190 suffered an HSI during the 4 seasons. Quadriceps concentric strength at 60 deg/s (odds ratio [OR], 1.41; 95% CI, 1.03-1.92; P = .03) and hamstring eccentric strength at 60 deg/s (OR, 1.37; 95% CI, 1.01-1.85; P = .04) adjusted for bodyweight were independently associated with the risk of injuries. The absolute differences between the injured and uninjured players were 6.9 N·m and 9.1 N·m, with small effect sizes (d hamstring eccentric strength, respectively, indicating a failed combined sensitivity and specificity of the 2 strength variables identified in the logistic regression models. This study identified small absolute strength differences and a wide overlap of the absolute strength measurements at the group level. The small associations between lower hamstring eccentric strength and lower quadriceps concentric strength with HSIs can only be considered as weak

  4. Predictors of chronic ankle instability: Analysis of peroneal reaction time, dynamic balance and isokinetic strength.

    Science.gov (United States)

    Sierra-Guzmán, Rafael; Jiménez, Fernando; Abián-Vicén, Javier

    2018-05-01

    Previous studies have reported the factors contributing to chronic ankle instability, which could lead to more effective treatments. However, factors such as the reflex response and ankle muscle strength have not been taken into account in previous investigations. Fifty recreational athletes with chronic ankle instability and 55 healthy controls were recruited. Peroneal reaction time in response to sudden inversion, isokinetic evertor muscle strength and dynamic balance with the Star Excursion Balance Test and the Biodex Stability System were measured. The relationship between the Cumberland Ankle Instability Tool score and performance on each test was assessed and a backward multiple linear regression analysis was conducted. Participants with chronic ankle instability showed prolonged peroneal reaction time, poor performance in the Biodex Stability System and decreased reach distance in the Star Excursion Balance Test. No significant differences were found in eversion and inversion peak torque. Moderate correlations were found between the Cumberland Ankle Instability Tool score and the peroneal reaction time and performance on the Star Excursion Balance Test. Peroneus brevis reaction time and the posteromedial and lateral directions of the Star Excursion Balance Test accounted for 36% of the variance in the Cumberland Ankle Instability Tool. Dynamic balance deficits and delayed peroneal reaction time are present in participants with chronic ankle instability. Peroneus brevis reaction time and the posteromedial and lateral directions of the Star Excursion Balance Test were the main contributing factors to the Cumberland Ankle Instability Tool score. No clear strength impairments were reported in unstable ankles. Copyright © 2018 Elsevier Ltd. All rights reserved.

  5. Isokinetic profile of elbow flexion and extension strength in elite junior tennis players.

    Science.gov (United States)

    Ellenbecker, Todd S; Roetert, E Paul

    2003-02-01

    Descriptive study. To determine whether bilateral differences exist in concentric elbow flexion and extension strength in elite junior tennis players. The repetitive nature of tennis frequently produces upper extremity overuse injuries. Prior research has identified tennis-specific strength adaptation in the dominant shoulder and distal upper extremity musculature of elite players. No previous study has addressed elbow flexion and extension strength. Thirty-eight elite junior tennis players were bilaterally tested for concentric elbow flexion and extension muscle performance on a Cybex 6000 isokinetic dynamometer at 90 degrees/s, 210 degrees/s, and 300 degrees/s. Repeated-measures ANOVAs were used to test for differences between extremities, muscle groups, and speed. Significantly greater (Pelbow extension peak torque values were measured at 90 degrees/s, 210 degrees/s, and 300 degrees/s for males. Significantly greater (Pelbow flexion muscular performance in males and for elbow flexion or extension peak torque and single-repetition work values in females. No significant difference between extremities was measured in elbow flexion/extension strength ratios in females and significant differences between extremities in this ratio were only present at 210 degrees/s in males (Pelbow in male elite junior tennis players but not females. These data have ramifications for clinicians rehabilitating upper extremity injuries in patients from this population.

  6. Adaptation of the DP 50 dust meter for measuring dust content under isokinetic conditions

    Energy Technology Data Exchange (ETDEWEB)

    Vitek, J.; Novak, L.

    1985-03-01

    The DP 50 dust meter, developed by the Scientific Coal Research Institute Ostrava-Radvanice, is used for measuring dust content in the air in underground coal mines. Two versions of the system are used: a type developed in 1970 which is placed in a vertical position and used to measure the content of respirable coal particles in the air; and a type developed in 1983 for isokinetic measurement of dust content in the air. The latter is equipped with 8 cone-shaped adapters (with differing size and dimensions of the cone inlet adjusted to air flow rates from 0.25 to 8.00 m/s). Specifications of the 8 adapters are given in a table. The 1983 version of the DP 50 is placed in a horizontal position with the dust meter axis parallel to the direction of air flow ventilating a mine working. Recommendations for installation of dust meters in underground workings and effects of installation on measurement accuracy are discussed. 16 references.

  7. Dockomatic - automated ligand creation and docking.

    Science.gov (United States)

    Bullock, Casey W; Jacob, Reed B; McDougal, Owen M; Hampikian, Greg; Andersen, Tim

    2010-11-08

    The application of computational modeling to rationally design drugs and characterize macro biomolecular receptors has proven increasingly useful due to the accessibility of computing clusters and clouds. AutoDock is a well-known and powerful software program used to model ligand to receptor binding interactions. In its current version, AutoDock requires significant amounts of user time to setup and run jobs, and collect results. This paper presents DockoMatic, a user friendly Graphical User Interface (GUI) application that eases and automates the creation and management of AutoDock jobs for high throughput screening of ligand to receptor interactions. DockoMatic allows the user to invoke and manage AutoDock jobs on a single computer or cluster, including jobs for evaluating secondary ligand interactions. It also automates the process of collecting, summarizing, and viewing results. In addition, DockoMatic automates creation of peptide ligand .pdb files from strings of single-letter amino acid abbreviations. DockoMatic significantly reduces the complexity of managing multiple AutoDock jobs by facilitating ligand and AutoDock job creation and management.

  8. Dockomatic - automated ligand creation and docking

    Directory of Open Access Journals (Sweden)

    Hampikian Greg

    2010-11-01

    Full Text Available Abstract Background The application of computational modeling to rationally design drugs and characterize macro biomolecular receptors has proven increasingly useful due to the accessibility of computing clusters and clouds. AutoDock is a well-known and powerful software program used to model ligand to receptor binding interactions. In its current version, AutoDock requires significant amounts of user time to setup and run jobs, and collect results. This paper presents DockoMatic, a user friendly Graphical User Interface (GUI application that eases and automates the creation and management of AutoDock jobs for high throughput screening of ligand to receptor interactions. Results DockoMatic allows the user to invoke and manage AutoDock jobs on a single computer or cluster, including jobs for evaluating secondary ligand interactions. It also automates the process of collecting, summarizing, and viewing results. In addition, DockoMatic automates creation of peptide ligand .pdb files from strings of single-letter amino acid abbreviations. Conclusions DockoMatic significantly reduces the complexity of managing multiple AutoDock jobs by facilitating ligand and AutoDock job creation and management.

  9. The effect of isokinetic and proprioception training on strength, movement and gait parameters after acute supination injury of the ankle ligaments

    Directory of Open Access Journals (Sweden)

    C. Mucha

    2009-01-01

    Full Text Available The effects of a three-week isokinetic training compared to typical proprio -ceptive training on parameters of strength, movement and gait function after acute ankle ligament sprain were investigated. Thirty-nine patients were randomly allocated to two comparison groups. In group 1 (n=20a proprioceptive training and in group 2 (n=19 an isokinetic strength training (Cybex 6000® were administered. Thepatients of both groups underwent training five times a week for three weeks. Before and at the end of the treatmentcourse, in both groups isokinetic strength was tested, the range of motion in the ankle joint was recorded and gait wasanalyzed (multicomponent strength measurement platform, Henschel-System®. The maximum isokinetic torque(60°/s [Nm] and the contact time (monopedal support time of the injured leg during gait cycle were the basis for evaluation.The data obtained show that in group 2 a significantly greater increase of the maximum isokinetic torque wasattained in almost all range of motion of the ankle joint in the course of treatment. A t the same time, in group 2 theshortening of the contact time in the stance phase of the injured leg could be compensated. The active range of motionin the ankle joint was less at the end of treatment in group 2 than in group 1. The isokinetic training obviously did notonly lead to better strength regeneration, but also to a functionally more stable ankle joint with a rhythmically moreevenly balanced stance phase of the gait cycle.  These results suggest that the used isokinetic training had positive effects on functional stability after acute ankle sprain.

  10. Analysis of the association between isokinetic knee strength with offensive and defensive jumping capacity in high-level female volleyball athletes.

    Science.gov (United States)

    Sattler, Tine; Sekulic, Damir; Esco, Michael R; Mahmutovic, Ifet; Hadzic, Vedran

    2015-09-01

    Isokinetic-knee-strength was hypothesized to be an important factor related to jumping performance. However, studies examining this relation among elite female athletes and sport-specific jumps are lacking. This investigation determined the influence of isokinetic-knee flexor/extensor strength measures on spike-jump (offensive) and block-jump (defensive) performance among high-level female volleyball players. Cross-sectional laboratory study. Eighty-two female volleyball athletes (age = 21.3 ± 3.8 years, height = 175.4 ± 6.76 cm, and weight = 68.29 ± 8.53 kg) volunteered to participate in this study. The studied variables included spike-jump and block-jump performance and a set of isokinetic tests to evaluate the eccentric and concentric strength capacities of the knee extensors (quadriceps - Q), and flexors (hamstring - H) for both legs. Both jumping tests showed high intra-session reliability (ICC of 0.87 and 0.95 for spike-jump and block-jump, respectively). The athletes were clustered into three achievement-groups based on their spike-jump and block-jump performances. For the block-jump, ANOVA identified significant differences between achievement-groups for all isokinetic variables except the Right-Q-Eccentric-Strength. When observed for spike-jump, achievement-groups differed significantly in all tests but Right-H-Concentric-Strength. Discriminant canonical analysis showed that the isokinetic-strength variables were more associated with block-jump then spike-jump-performance. The eccentric isokinetic measures were relatively less important determinants of block-jump than for the spike-jump performance. Data support the hypothesis of the importance of isokinetic strength measures for the expression of rapid muscular performance in volleyball. The results point to the necessity of the differential approach in sport training for defensive and offensive duties. Copyright © 2014 Sports Medicine Australia. Published by Elsevier Ltd. All rights reserved.

  11. EXAFS Studies of Some Copper(II) Mixed-Ligand Complexes

    International Nuclear Information System (INIS)

    Joshi, S. K.; Katare, R. K.; Shrivastava, B. D.

    2007-01-01

    X-ray K-absorption spectroscopic studies have been carried out on copper (II) mixed-ligand complexes with glutamic acid and aspartic acid as the primary ligands, where as water, pyridine, imidazole and benz-imidazole have been used as secondary ligands. Chemical shifts obtained from the X-ray absorption data have indicated that the glutamic acid complexes are more ionic as compared to their corresponding aspartic acid complexes having similar secondary ligands. Further, we have estimated the average metal-ligand bond distances from the from structure data. For the different complexes studied under the present investigation, the studies reveal that the bonding parameter α1 decreases with the increase in the percentage covalency of the metal-ligand bond. Thus, the bonding parameter α1 may be used for the estimation of percentage covalency of the metal-ligand bond in other similar complexes

  12. Secondary Hypertension

    Science.gov (United States)

    Secondary hypertension Overview Secondary hypertension (secondary high blood pressure) is high blood pressure that's caused by another medical condition. Secondary hypertension can be caused by conditions that affect your kidneys, ...

  13. Prediction of ligand effects in platinum-amyloid-β coordination.

    Science.gov (United States)

    Turner, Matthew; Deeth, Robert J; Platts, James A

    2017-08-01

    Ligand field molecular mechanics (LFMM) and semi-empirical Parametric Model 7 (PM7) methods are applied to a series of six Pt II -Ligand systems binding to the N-terminal domain of the amyloid-β (Aβ) peptide. Molecular dynamics using a combined LFMM/Assisted Model Building with Energy Refinement (AMBER) approach is used to explore the conformational freedom of the peptide fragment, and identifies favourable platinum binding modes and peptide conformations for each ligand investigated. Platinum coordination is found to depend on the nature of the ligand, providing evidence that binding mode may be controlled by suitable ligand design. Boltzmann populations at 310K indicate that each Pt-Aβ complex has a small number of thermodynamically accessible states. Ramachandran maps are constructed for the sampled Pt-Aβ conformations and secondary structural analysis of the obtained complex structures is performed and contrasted with the free peptide; coordination of these platinum complexes disrupts existing secondary structure in the Aβ peptide and promotes formation of ligand-specific turn-type secondary structure. Copyright © 2017 Elsevier Inc. All rights reserved.

  14. Polarographic study of mixed-ligand complexes of cadmium(II) with L-amino acid and vitamin B5

    International Nuclear Information System (INIS)

    Jain, Alok K.; Khan, Farid

    1998-01-01

    A survey of literature shows that ternary complexes of Cd II with L-amino acids and vitamin B 5 have not been studied so far. The present communication reports the formation of mixed-ligand complexes of Cd II with L-amino acids as primary ligands and vitamin B 5 as secondary ligand, studied by polarographic technique. (author)

  15. Isokinetic hamstrings-to-quadriceps peak torque ratio: the influence of sport modality, gender, and angular velocity.

    Science.gov (United States)

    Andrade, Marilia Dos Santos; De Lira, Claudio Andre Barbosa; Koffes, Fabiana De Carvalho; Mascarin, Naryana Cristina; Benedito-Silva, Ana Amélia; Da Silva, Antonio Carlos

    2012-01-01

    The purpose of this study was to determine differences in hamstrings-to-quadriceps (H/Q) peak torque ratios evaluated at different angular velocities between men and women who participate in judo, handball or soccer. A total of 166 athletes, including 58 judokas (26 females and 32 males), 39 handball players (22 females and 17 males), and 69 soccer players (17 females and 52 males), were evaluated using an isokinetic dynamometer. The H/Q isokinetic peak torque ratios were calculated at angular velocities of 1.05 rad · s⁻¹ and 5.23 rad · s⁻¹. In the analysis by gender, female soccer players produced lower H/Q peak torque ratios at 1.05 rad · s⁻¹ than males involved in the same sport. However, when H/Q peak torque ratio was assessed at 5.23 rad · s⁻¹, there were no significant differences between the sexes. In the analysis by sport, there were no differences among females at 1.05 rad · s⁻¹. In contrast, male soccer players had significantly higher H/Q peak torque ratios than judokas (66 ± 12% vs. 57 ± 14%, respectively). Female handball players produced significantly lower peak torque ratios at 5.23 rad · s⁻¹ than judokas or soccer players, whereas males presented no ratio differences among sports At 5.23 rad · s⁻¹. In the analysis by velocity, women's muscular ratios assessed at 1.05 rad · s⁻¹ were significantly lower than at 5.23 rad · s⁻¹ for all sports; among men, only judokas presented lower ratios at 1.05 rad · s⁻¹ than at 5.23 rad · s⁻¹. The present results suggest that sport modality and angular velocity influence the isokinetic strength profiles of men and women.

  16. Effect of eccentric isokinetic strengthening in the rehabilitation of patients with knee osteoarthritis: Isogo, a randomized trial

    Science.gov (United States)

    2014-01-01

    Background Femorotibial knee osteoarthritis is associated with muscle weakness in the lower limbs, particularly in the quadriceps, which results in disease progression. The interest of having muscular strengthening as part of the therapeutic arsenal for the medical treatment of knee osteoarthritis is now well established. The functional disability induced by knee osteoarthritis manifests itself principally when walking, notably downhill, during which the muscles are called upon to contract eccentrically. We can therefore think that eccentric muscular strengthening could bring a functional benefit that is superior to concentric muscular strengthening. Methods/Design This is a prospective, randomized, bicenter, parallel-group, international study. Eighty patients aged from 40 to 75 years old, suffering from medical-stage knee osteoarthritis, will undertake 6 weeks of isokinetic muscular strengthening. Randomization determines the mode of muscular strengthening: either exclusively eccentric or exclusively concentric. The principal objective is to demonstrate the superiority of the improvement in the quadriceps isokinetic torque after isokinetic muscular strengthening by the eccentric mode compared to the concentric mode. The following parameters are also evaluated: the variations in the level of pain, the parameters of walking (maximum speed over 10 and 200 meters, analysis on a computerized Gaitrite™ treadmill), static equilibrium (on a FUSYO™ force platform), and the functional status of the patient using the Western Ontario and MacMaster Universities osteoarthritis index (WOMAC) questionnaire after the strengthening period and at 6 months. Discussion A better knowledge of the most effective mode of muscular strengthening is needed to optimize the functional benefits to the patients. In case of superiority in terms of efficacy of the eccentric mode, the latter could be given priority in the rehabilitation treatment of knee osteoarthritis patients. Trial

  17. ACL deficient potential copers and non-copers reveal different isokinetic quadriceps strength profiles in the early stage after injury

    Science.gov (United States)

    Eitzen, I; Eitzen, TJ; Holm, I; Snyder-Mackler, L; Risberg, MA

    2011-01-01

    Background Isokinetic muscle strength tests using the peak torque value is the most frequently included quadriceps muscle strength measurement for anterior cruciate ligament (ACL) injured subjects. Aims The purpose of this study was to investigate quadriceps muscle performance during the whole isokinetic curve in ACL deficient subjects classified as potential copers or non-copers, and investigate whether these curve profiles were associated with single-leg hop performance. We hypothesized that quadriceps muscle torque at other knee flexion angles than peak torque would give more information about quadriceps muscle strength deficits. Furthermore, we hypothesized that there would be significant torque differences between potential copers and non-copers, and a significant relationship between angle specific torque values and single-leg hop performance. Study Design Cross-sectional study; Level of evidence, 2 Methods Seventy-six individuals with a complete unilateral ACL rupture within the last 3 months were included. The subjects were classified into potential copers and non-copers according to the criteria from Fitzgerald et al12. Isokinetic quadriceps muscle tests were performed at 60°/sec (Biodex 6000). Mean torque values were calculated for peak torque as well as for specific knee flexion angles. The one-leg hop and the 6 meter timed hop tests were included and symmetry indices were used. Results The peak torque value did not identify the largest quadriceps muscle strength deficit. Rather, these were established at knee flexion angles of less than 40°. There were significant differences in angle specific torque values between potential copers and non-copers (p<0.05). Moderate to strong associations were disclosed between angle specific torque values and single-leg hop performance, but only for non-copers (r≥0.32– 0.58). Conclusions Angle specific quadriceps muscle torque values of less than 40° of knee flexion provide more information on the quadriceps

  18. Influence of functional knee bracing on the isokinetic and functional tests of anterior cruciate ligament deficient patients.

    Directory of Open Access Journals (Sweden)

    Niyousha Mortaza

    Full Text Available Use of functional knee braces has been suggested to provide protection and to improve kinetic performance of the knee in Anterior cruciate ligament(ACL-injured patients. However, many athletes might refrain from wearing the braces because of the fear of performance hindrance in the playing field. The aim of this study was to examine the effect of three functional knee brace/sleeves upon the isokinetic and functional performance of ACL-deficient and healthy subjects. Six anterior cruciate ligament deficient (29.0 ± 5.3 yrs., 175.2 ± 5.4 cm, and 73.0 ± 10.0 kg and six healthy male subjects (27.2 ± 3.7 yrs., 176.4 ± 6.4 cm, and 70.3 ± 6.9 kg were selected. The effect of a custom-made functional knee brace, and two neoprene knee sleeves, one with four metal supports and one without support were examined via the use of isokinetic and functional tests in four sets (non-braced,wearing functional knee brace,and wearing the sleeves. Cross-over hop and single leg vertical jump test were performed and jump height, and hop distance were recorded. Peak torque to body weight ratio and average power in two isokinetic velocities(60°.s(-1,180°.s(-1 were recorded and the brace/sleeves effect was calculated as the changes in peak torque measured in the brace/sleeves conditions, expressed as a percentage of peak torque measured in non-braced condition. Frequency content of the isokinetic torque-time curves was also analyzed. Wilcoxon signed rank test was used to compare the measured values in four test conditions within each control and ACL-deficient group,and Mann-Whitney U test was used for the comparison between the two groups. No significant differences in peak torque, average power, torque-time curve frequency content, vertical-jump and hop measurements were found within the experimental and the non-braced conditions (p>0.05. Although the examined functional knee brace/sleeves had no significant effect on the knee muscle performance, there have been

  19. Relation of 25-meter Swimming Performance with Physical Properties and Isokinetic Knee Strength in Amateur Young Swimmers

    OpenAIRE

    DOKUMACI, Bircan; AYGÜN, Cihan; ÇAKIR ATABEK, Hayriye

    2017-01-01

    The purpose of this study was to investigate the relationship between physical properties,isokinetic knee strength and swimming performance in young amateur athletes. Seventeen 18-24 year old amateur swimmers (n=13 males, mean age=20.0 ± 2.1 years; n=4 females, meanage=21.5 ± 1.7 years) volunteered to participate in this study. All athletes were member of thesame team who were engaged to the swim training at least for 4 years. Following the 5-minwarm up session, each participant performed thr...

  20. Glutamate receptor ligands

    DEFF Research Database (Denmark)

    Guldbrandt, Mette; Johansen, Tommy N; Frydenvang, Karla Andrea

    2002-01-01

    Homologation and substitution on the carbon backbone of (S)-glutamic acid [(S)-Glu, 1], as well as absolute stereochemistry, are structural parameters of key importance for the pharmacological profile of (S)-Glu receptor ligands. We describe a series of methyl-substituted 2-aminoadipic acid (AA...

  1. Multiple time step molecular dynamics in the optimized isokinetic ensemble steered with the molecular theory of solvation: Accelerating with advanced extrapolation of effective solvation forces

    International Nuclear Information System (INIS)

    Omelyan, Igor; Kovalenko, Andriy

    2013-01-01

    We develop efficient handling of solvation forces in the multiscale method of multiple time step molecular dynamics (MTS-MD) of a biomolecule steered by the solvation free energy (effective solvation forces) obtained from the 3D-RISM-KH molecular theory of solvation (three-dimensional reference interaction site model complemented with the Kovalenko-Hirata closure approximation). To reduce the computational expenses, we calculate the effective solvation forces acting on the biomolecule by using advanced solvation force extrapolation (ASFE) at inner time steps while converging the 3D-RISM-KH integral equations only at large outer time steps. The idea of ASFE consists in developing a discrete non-Eckart rotational transformation of atomic coordinates that minimizes the distances between the atomic positions of the biomolecule at different time moments. The effective solvation forces for the biomolecule in a current conformation at an inner time step are then extrapolated in the transformed subspace of those at outer time steps by using a modified least square fit approach applied to a relatively small number of the best force-coordinate pairs. The latter are selected from an extended set collecting the effective solvation forces obtained from 3D-RISM-KH at outer time steps over a broad time interval. The MTS-MD integration with effective solvation forces obtained by converging 3D-RISM-KH at outer time steps and applying ASFE at inner time steps is stabilized by employing the optimized isokinetic Nosé-Hoover chain (OIN) ensemble. Compared to the previous extrapolation schemes used in combination with the Langevin thermostat, the ASFE approach substantially improves the accuracy of evaluation of effective solvation forces and in combination with the OIN thermostat enables a dramatic increase of outer time steps. We demonstrate on a fully flexible model of alanine dipeptide in aqueous solution that the MTS-MD/OIN/ASFE/3D-RISM-KH multiscale method of molecular dynamics

  2. The effect of warm-ups with stretching on the isokinetic moments of collegiate men.

    Science.gov (United States)

    Park, Hyoung-Kil; Jung, Min-Kyung; Park, Eunkyung; Lee, Chang-Young; Jee, Yong-Seok; Eun, Denny; Cha, Jun-Youl; Yoo, Jaehyun

    2018-02-01

    Performing warm-ups increases muscle temperature and blood flow, which contributes to improved exercise performance and reduced risk of injuries to muscles and tendons. Stretching increases the range of motion of the joints and is effective for the maintenance and enhancement of exercise performance and flexibility, as well as for injury prevention. However, stretching as a warm-up activity may temporarily decrease muscle strength, muscle power, and exercise performance. This study aimed to clarify the effect of stretching during warm-ups on muscle strength, muscle power, and muscle endurance in a nonathletic population. The subjects of this study consisted of 13 physically active male collegiate students with no medical conditions. A self-assessment questionnaire regarding how well the subjects felt about their physical abilities was administered to measure psychological readiness before and after the warm-up. Subjects performed a non-warm-up, warm-up, or warm-up regimen with stretching prior to the assessment of the isokinetic moments of knee joints. After the measurements, the respective variables were analyzed using nonparametric tests. First, no statistically significant intergroup differences were found in the flexor and extensor peak torques of the knee joints at 60°/sec, which were assessed to measure muscle strength. Second, no statistically significant intergroup differences were found in the flexor and extensor peak torques of the knee joints at 180°/sec, which were assessed to measure muscle power. Third, the total work of the knee joints at 240°/sec, intended to measure muscle endurance, was highest in the aerobic-stretch-warm-ups (ASW) group, but no statistically significant differences were found among the groups. Finally, the psychological readiness for physical activity according to the type of warm-up was significantly higher in ASW. Simple stretching during warm-ups appears to have no effect on variables of exercise physiology in nonathletes

  3. Haptic control of a pneumatic muscle actuator to provide resistance for simulated isokinetic exercise; part II: control development and testing.

    Science.gov (United States)

    Hall, Kara L; Phillips, Chandler A; Reynolds, David B; Mohler, Stanley R; Rogers, Dana B; Neidhard-Doll, Amy T

    2015-01-01

    Pneumatic muscle actuators (PMAs) have a high power to weight ratio and possess unique characteristics which make them ideal actuators for applications involving human interaction. PMAs are difficult to control due to nonlinear dynamics, presenting challenges in system implementation. Despite these challenges, PMAs have great potential as a source of resistance for strength training and rehabilitation. The objective of this work was to control a PMA for use in isokinetic exercise, potentially benefiting anyone in need of optimal strength training through a joint's range of motion. The controller, based on an inverse three-element phenomenological model and adaptive nonlinear control, allows the system to operate as a type of haptic device. A human quadriceps dynamic simulator was developed (as described in Part I of this work) so that control effectiveness and accommodation could be tested prior to human implementation. Tracking error results indicate that the control system is effective at producing PMA displacement and resistance necessary for a scaled, simulated neuromuscular actuator to maintain low-velocity isokinetic movement during simulated concentric and eccentric knee extension.

  4. Effects of fatiguing isometric and isokinetic ankle exercises on postural control while standing on firm and compliant surfaces.

    Science.gov (United States)

    Bisson, Etienne J; Remaud, Anthony; Boyas, Sébastien; Lajoie, Yves; Bilodeau, Martin

    2012-06-14

    Fatiguing exercises used across studies to induce alterations in postural control are diverse and may explain the different findings reported. This study aimed to compare the effects of two types of fatiguing plantarflexion exercises on postural control on a firm and a compliant surface. Ten healthy young men (29 ± 4 years) were asked to stand as steadily as possible for 30 s, blindfolded with feet together, on a firm and a compliant surface before and immediately after an isometric and an isokinetic fatiguing exercise. Maximal force reduction due to fatigue was found significant but similar between exercises. No significant difference was found between the fatiguing exercises on all Center of Pressure (CoP) parameters. Both fatiguing exercises induced increases in CoP excursion area, CoP variability and CoP velocity in both planes (antero-posterior, mediolateral) on the compliant surface. On the firm surface, both fatiguing exercises only induced increases in CoP variability and CoP velocity in the fatigued plane (antero-posterior). Isometric and isokinetic fatiguing exercises, when producing a similar level of force reduction, induce similar decreases in postural control. The effects of fatigue on postural control in healthy young men are more pronounced when standing on a compliant surface, i.e. when proprioceptive information at the ankle is altered.

  5. Intrarater reliability of the Humac NORM isokinetic dynamometer for strength measurements of the knee and shoulder muscles.

    Science.gov (United States)

    Habets, Bas; Staal, J Bart; Tijssen, Marsha; van Cingel, Robert

    2018-01-10

    To determine the intrarater reliability of the Humac NORM isokinetic dynamometer for concentric and eccentric strength tests of knee and shoulder muscles. 54 participants (50% female, average age 20.9 ± 3.1 years) performed concentric and eccentric strength measures of the knee extensors and flexors, and the shoulder internal and external rotators on two different Humac NORM isokinetic dynamometers, which were situated at two different centers. The knee extensors and flexors were tested concentrically at 60° and 180°/s, and eccentrically at 60° s. Concentric strength of the shoulder internal and external rotators, and eccentric strength of the external rotators were measured at 60° and 120°/s. We calculated intraclass correlation coefficients (ICCs), standard error of measurement, standard error of measurement expressed as a %, and the smallest detectable change to determine reliability and measurement error. ICCs for the knee tests ranged from 0.74 to 0.89, whereas ICC values for the shoulder tests ranged from 0.72 to 0.94. Measurement error was highest for the concentric test of the knee extensors and lowest for the concentric test of shoulder external rotators.

  6. Profile of isokinetic eccentric-to-concentric strength ratios of shoulder rotator muscles in elite female team handball players.

    Science.gov (United States)

    Andrade, Marilia Dos Santos; Fleury, Anna Maria; de Lira, Claudio Andre Barbosia; Dubas, Joao Paulo; da Silva, Antonio Carlos

    2010-05-01

    The purpose of this study was to establish the isokinetic profile of shoulder rotator muscles strength in female handball players. Twenty-seven handball players performed concentric and eccentric strength tests of both dominant and non-dominant upper limbs on an isokinetic dynamometer. Internal and external rotator muscles peak torque was assessed at 1.05, 3.14, and 5.23 rad . s(-1) in concentric mode and at 3.14 and 5.23 rad . s(-1) in eccentric mode. Concentric balance ratio and functional ratio were obtained. Bi-lateral deficiency was compared. Concentric strength for internal and external rotation was significantly greater for the dominant than for the non-dominant limb for all speeds (P muscles were stronger in the dominant than the non-dominant limb (P stronger than the non-dominant side, balance concentric ratios remained the same, with only the functional strength ratio different at 5.23 rad . s(-1). Our results suggest that concentric strength exercises be used for internal and external rotators on the non-dominant side, and functional exercise that improves eccentric rotation strength for prevention programmes.

  7. AMPA receptor ligands

    DEFF Research Database (Denmark)

    Strømgaard, Kristian; Mellor, Ian

    2004-01-01

    Alpha-amino-3-hydroxy-5-methyl-4-isoxazole propionic acid (AMPA) receptors (AMPAR), subtype of the ionotropic glutamate receptors (IGRs), mediate fast synaptic transmission in the central nervous system (CNS), and are involved in many neurological disorders, as well as being a key player in the f......Alpha-amino-3-hydroxy-5-methyl-4-isoxazole propionic acid (AMPA) receptors (AMPAR), subtype of the ionotropic glutamate receptors (IGRs), mediate fast synaptic transmission in the central nervous system (CNS), and are involved in many neurological disorders, as well as being a key player...... in the formation of memory. Hence, ligands affecting AMPARs are highly important for the study of the structure and function of this receptor, and in this regard polyamine-based ligands, particularly polyamine toxins, are unique as they selectively block Ca2+ -permeable AMPARs. Indeed, endogenous intracellular...

  8. Radiobiology with DNA ligands

    International Nuclear Information System (INIS)

    Weinreich, R.; Argentini, M.; Guenther, I.; Koziorowski, J.; Larsson, B.; Nievergelt-Egido, M.C.; Salt, C.; Wyer, L.; Dos Santos, D.F.; Hansen, H.J.

    1997-01-01

    The paper deals with the following topics: labelling of DNA ligands and other tumour-affinic compounds with 4.15-d 124 I, radiotoxicity of Hoechst 33258 and 33342 and of iodinated Hoechst 33258 in cell cultures, preparation of 76 Br-, 123 I-, and 221 At-labelled 5-halo-2'-deoxyuridine, chemical syntheses of boron derivatives of Hoechst 33258.III., Gadolinium neutron capture therapy

  9. Effects of the application of ankle functional rehabilitation exercise on the ankle joint functional movement screen and isokinetic muscular function in patients with chronic ankle sprain.

    Science.gov (United States)

    Ju, Sung-Bum; Park, Gi Duck

    2017-02-01

    [Purpose] This study was conducted to investigate the effects of ankle functional rehabilitation exercise on ankle joint functional movement screen results and isokinetic muscular function in patients with chronic ankle sprain patients. [Subjects and Methods] In this study, 16 patients with chronic ankle sprain were randomized to an ankle functional rehabilitation exercise group (n=8) and a control group (n=8). The ankle functional rehabilitation exercise centered on a proprioceptive sense exercise program, which was applied 12 times for 2 weeks. To verify changes after the application, ankle joint functional movement screen scores and isokinetic muscular function were measured and analyzed. [Results] The ankle functional rehabilitation exercise group showed significant improvements in all items of the ankle joint functional movement screen and in isokinetic muscular function after the exercise, whereas the control group showed no difference after the application. [Conclusion] The ankle functional rehabilitation exercise program can be effectively applied in patients with chronic ankle sprain for the improvement of ankle joint functional movement screen score and isokinetic muscular function.

  10. Comparing passive angle-torque curves recorded simultaneously with a load cell versus an isokinetic dynamometer during dorsiflexion stretch tolerance assessments.

    Science.gov (United States)

    Buckner, Samuel L; Jenkins, Nathaniel D M; Costa, Pablo B; Ryan, Eric D; Herda, Trent J; Cramer, Joel T

    2015-05-01

    The purpose of the present study was to compare the passive angle-torque curves and the passive stiffness (PS, N m °(-)(1)) values recorded simultaneously from a load cell versus an isokinetic dynamometer during dorsiflexion stretch tolerance assessments in vivo. Nine healthy men (mean ± SD age = 21.4 ± 1.6 years) completed stretch tolerance assessments on a custom-built apparatus where passive torque was measured simultaneously from an isokinetic dynamometer and a load cell. Passive torque values that corresponded with the last 10° of dorsiflexion, verified by surface electromyographic amplitude, were analyzed for each device (θ1, θ2, θ3, …, θ10). Passive torque values measured with the load cell were greater (p ≤ 0.05) than the dynamometer torque values for θ4 through θ10. There were more statistical differentiations among joint angles for passive torque measured by the load cell, and the load cell measured a greater (p ≤ 0.01) increase in passive torque and PS than the isokinetic dynamometer. These findings suggested that when examining the angle-torque curves from passive dorsiflexion stretch tolerance tests, a load cell placed under the distal end of the foot may be more sensitive than the torque recorded from an isokinetic dynamometer. Copyright © 2015 IPEM. Published by Elsevier Ltd. All rights reserved.

  11. Combined Effects of Lignosus rhinocerotis Supplementation and Resistance Training on Isokinetic Muscular Strength and Power, Anaerobic and Aerobic Fitness Level, and Immune Parameters in Young Males.

    Science.gov (United States)

    Chen, Chee Keong; Hamdan, Nor Faeiza; Ooi, Foong Kiew; Wan Abd Hamid, Wan Zuraida

    2016-01-01

    This study investigated the effects of Lignosus rhinocerotis (LRS) supplementation and resistance training (RT) on isokinetic muscular strength and power, anaerobic and aerobic fitness, and immune parameters in young males. Participants were randomly assigned to four groups: Control (C), LRS, RT, and combined RT-LRS (RT-LRS). Participants in the LRS and RT-LRS groups consumed 500 mg of LRS daily for 8 weeks. RT was conducted 3 times/week for 8 weeks for participants in the RT and RT-LRS groups. The following parameters were measured before and after the intervention period: Anthropometric data, isokinetic muscular strength and power, and anaerobic and aerobic fitness. Blood samples were also collected to determine immune parameters. Isokinetic muscular strength and power were increased ( P anaerobic power and capacity and aerobic fitness in this group. Similarly, RT group had increases ( P anaerobic power and capacity, aerobic fitness, T lymphocytes (CD3 and CD4), and B lymphocytes (CD19) counts were observed in the RT group. RT elicited increased isokinetic muscular strength and power, anaerobic and aerobic fitness, and immune parameters among young males. However, supplementation with LRS during RT did not provide additive benefits.

  12. A method to reduce the number of measured parameters when using isokinetic muscle strength as a clinical indicator in rheumatoid arthritis patients

    DEFF Research Database (Denmark)

    Schiøttz-Christensen, Berit; Theil Skovgaard, Lene; Danneskiold-Samsøe, B

    2001-01-01

    The aim of the study was to present a method enabling a reduction of the number of measurements when quantifying isokinetic muscle strength (IMS), and to describe an expression for IMS which is independent of measuring conditions. IMS is a measure of muscle strength used to categorise patients...

  13. Validity and reliability of isometric, isokinetic and isoinertial modalities for the assessment of quadriceps muscle strength in patients with total knee arthroplasty.

    Science.gov (United States)

    Lienhard, K; Lauermann, S P; Schneider, D; Item-Glatthorn, J F; Casartelli, N C; Maffiuletti, N A

    2013-12-01

    Reliability of isometric, isokinetic and isoinertial modalities for quadriceps strength evaluation, and the relation between quadriceps strength and physical function was investigated in 29 total knee arthroplasty (TKA) patients, with an average age of 63 years. Isometric maximal voluntary contraction torque, isokinetic peak torque, and isoinertial one-repetition maximum load of the involved and uninvolved quadriceps were evaluated as well as objective (walking parameters) and subjective physical function (WOMAC). Reliability was good and comparable for the isometric, isokinetic, and isoinertial strength outcomes on both sides (intraclass correlation coefficient range: 0.947-0.966; standard error of measurement range: 5.1-9.3%). Involved quadriceps strength was significantly correlated to walking speed (r range: 0.641-0.710), step length (r range: 0.685-0.820) and WOMAC function (r range: 0.575-0.663), independent from the modality (P strength was also significantly correlated to walking speed (r range: 0.413-0.539), step length (r range: 0.514-0.608) and WOMAC function (r range: 0.374-0.554) (P 0.05). In conclusion, isometric, isokinetic, and isoinertial modalities ensure valid and reliable assessment of quadriceps muscle strength in TKA patients. Copyright © 2013 Elsevier Ltd. All rights reserved.

  14. The Effect of Ankle, Knee and Hip Isokinetic Fatigue on Shock Absorption and Rate of Loading during Pair-leg Landing

    Directory of Open Access Journals (Sweden)

    Hamideh Khodaveisi

    2016-12-01

    Conclusion: Findings of this study indicate that the fatigue protocol using Isokinetic devices with uniform speed, increases muscle strength due to generating stress at all the joints, thereby, compensating the active and passive joints for shock absorption, and load distribution on the lower extremities. 

  15. The Effect of Eight Weeks Plyometric Training on Anaerobic Power, Counter Movement Jumping and Isokinetic Strength in 15-18 Years Basketball Players

    Science.gov (United States)

    Adigüzel, Niyazi Sidki; Günay, Mehmet

    2016-01-01

    The purpose of this study was to investigate the effect of eight weeks plyometric training on anaerobic power, counter movement jumping and isokinetic strength in 15-18 years aged basketball players. This study was including 30 male Basketball players. The subjects were divided into two groups as: the experimental group (n = 15) and the control…

  16. ANALYSIS OF ISOKINETIC KNEE EXTENSION / FLEXION IN MALE ELITE ADOLESCENT WRESTLERS

    Directory of Open Access Journals (Sweden)

    Sanli Sadi Kurdak

    2005-12-01

    Full Text Available Wrestling requires strength of the upper and lower body musculature which is critical for the athletic performance. Evaluation of the adolescent's skeletal muscle is important to understand body movement, especially including those involved in sports. Strength, power and endurance capacity are defined as parameters of skeletal muscle biomechanical properties. The isokinetic dynamometer is an important toll for making this type of evaluation. However, load range phase of range of motion has to be considered to interpret the data correctly. With this in mind we aimed to investigate the lover body musculature contractile characteristics of adolescent wrestlers together with detailed analyses of load range phase of motion. Thirteen boys aged 12 - 14 years participated to this study. Concentric load range torque, work and power of knee extension and flexion were measured by a Cybex Norm dynamometer at angular velocities from 450°/sec to 30°/sec with 30°/sec decrements for each set. None of the wrestlers were able to attain load range for angular velocities above 390°/sec and 420°/sec for extension and flexion respectively. Detailed analyses of the load range resulted in statistically significant differences in the normalized load range peak torque for extension at 270°/sec (1.44 ± 0.28 Nm·kg-1 and 1.14 ± 0.28 Nm·kg-1 for total and load range peak torque respectively, p < 0.05, and for flexion at 300°/sec (1.26 ± 0.28 Nm·kg-1 and 1.03 ± 0.23 Nm·kg-1 for total and load range peak torque respectively, p < 0.05, compared to total peak torque data. Similarly, the significant difference was found for the work values at 90°/sec (1.91 ± 0.23 Nm·kg-1 and 1.59 ± 0.24 Nm·kg-1 for total and load range work respectively for extension and 1.73 ± 0.21 Nm·kg-1 and 1.49 ± 0.19 Nm·kg-1 for total and load range work respectively for flexion, p < 0.05, and was evident at higher angular velocities (p < 0.001 for both extension and flexion. At

  17. Bexarotene ligand pharmaceuticals.

    Science.gov (United States)

    Hurst, R E

    2000-12-01

    Bexarotene (LGD-1069), from Ligand, was the first retinoid X receptor (RXR)-selective, antitumor retinoid to enter clinical trials. The company launched the drug for the treatment of cutaneous T-cell lymphoma (CTCL), as Targretin capsules, in the US in January 2000 [359023]. The company filed an NDA for Targretin capsules in June 1999, and for topical gel in December 1999 [329011], [349982] specifically for once-daily oral administration for the treatment of patients with early-stage CTCL who have not tolerated other therapies, patients with refractory or persistent early stage CTCL and patients with refractory advanced stage CTCL. The FDA approved Targretin capsules at the end of December 1999 for once-daily oral treatment of all stages of CTCL in patients refractory to at least one prior systemic therapy, at an initial dose of 300 mg/m2/day. After an NDA was submitted in December 1999 for Targretin gel, the drug received Priority Review status for use as a treatment of cutaneous lesions in patients with stage IA, IB or IIA CTCL [354836]. The FDA issued an approvable letter in June 2000, and granted marketing clearance for CTCL in the same month [370687], [372768], [372769], [373279]. Ligand had received Orphan Drug designation for this indication [329011]. At the request of the FDA, Ligand agreed to carry out certain post-approval phase IV and pharmacokinetic studies [351604]. The company filed an MAA with the EMEA for Targretin Capsules to treat lymphoma in November 1999 [348944]. The NDA for Targretin gel is based on a multicenter phase III trial that was conducted in the US, Canada, Europe and Australia involving 50 patients and a multicenter phase I/II clinical program involving 67 patients. Targretin gel was evaluated for the treatment of patients with early stage CTCL (IA-IIA) who were refractory to, intolerant to, or reached a response plateau for at least 6 months on at least two prior therapies. Efficacy results exceeded the protocol-defined response

  18. Isokinetic dynamometry of knee flexors and extensors: comparative study among non-athletes, jumper athletes and runner athletes

    Directory of Open Access Journals (Sweden)

    Siqueira Cássio Marinho

    2002-01-01

    Full Text Available Participation in intensive sports activities leads to muscular specializations that may generate alterations in involved articular forces and cause static (posture and dynamic changes (alterations of articular stability, coordination, etc.. Prevention of injury requires specific functional muscular evaluation in all athletes and for any kind of sport. OBJECTIVE: To dynamically evaluate, through isokinetic tests, the peak torque, total work, and average power of the knee flexor and extensor muscles of jumper and runner athletes and compare them to those of a non-athletic population, evaluating dominance and balance between agonistic and antagonistic muscle groups. RESULTS: In the non-athlete group, we noted a higher asymmetry between the dominant and nondominant members. The jumpers had the highest values of the evaluated parameters of all groups, whereas parameters for the runners were intermediate between non-athletes and jumpers.

  19. Isokinetic peak torque and flexibility changes of the hamstring muscles after eccentric training: Trained versus untrained subjects.

    Science.gov (United States)

    Abdel-Aziem, Amr Almaz; Soliman, Elsadat Saad; Abdelraouf, Osama Ragaa

    2018-05-23

    The aim of this study was to examine the effect of eccentric isotonic training on hamstring flexibility and eccentric and concentric isokinetic peak torque in trained and untrained subjects. Sixty healthy subjects (mean age: 21.66 ± 2.64) were divided into three equal groups, each with 20 voluntary participants. Two experimental groups (untrained and trained groups) participated in a hamstring eccentric isotonic strengthening program (five days/week) for a six-week period and one control group that was not involved in the training program. The passive knee extension range of motion and hamstring eccentric and concentric isokinetic peak torque were measured at angular velocities 60° and 120°/s for all groups before and after the training period. Two-way analysis of variance showed that there was a significant increase in the hamstring flexibility of the untrained and trained groups (25.65 ± 6.32°, 26.55 ± 5.99°, respectively), (p  0.05). Moreover, there was a significant increase in eccentric isokinetic peak torque of both the untrained and trained groups (127.25 ± 22.60Nm, 139.65 ± 19.15Nm, 125.40 ± 21.61Nm, 130.90 ± 18.71Nm, respectively), (p  0.05) at both angular velocities. On the other hand, there was no significant increase in the concentric isokinetic peak torque of the three groups (92.50 ± 20.50Nm, 79.05 ± 18.95Nm, 92.20 ± 21.96Nm, 79.85 ± 18.97Nm, 100.45 ± 25.78Nm, 83.40 ± 23.73Nm, respectively), (p > 0.05) at both angular velocities. The change scores in the hamstring flexibility (06.25 ± 1.86°) and eccentric peak torque of the untrained group (16.60 ± 4.81Nm, 17.45 ± 5.40Nm, respectively) were significantly higher (p  0.05). After a six-week period of eccentric isotonic training, the hamstring eccentric peak torque and flexibility of trained and untrained groups improved without changes in the concentric peak torque. Moreover, the improvement of untrained subjects was higher than trained

  20. Avaliação isocinética no joelho do atleta Isokinetic evaluation of athletes' knee

    Directory of Open Access Journals (Sweden)

    Antonio Sérgio A.P. Terreri

    2001-10-01

    Full Text Available A avaliação isocinética tem sido usada nas últimas três décadas como método para se determinar o padrão funcional da força e do equilíbrio muscular. No nosso meio cresceu nos últimos 10 anos. É possível quantificar valores absolutos do torque, do trabalho e da potência de grupos musculares, bem como valores relativos, ou seja, da proporção agonista/antagonista de tais grupos. Outro recurso valioso consiste como método auxiliar na reabilitação das lesões esportivas. O exame é realizado com velocidade angular constante e predeterminada, seja lenta, intermediária e/ou rápida. O joelho é a articulação em que se observa maior aplicação e estudos isocinéticos. Na prática esportiva, temos por um lado a importância da proporção do equilíbrio muscular agonista/antagonista, ou seja, do equilíbrio flexor/extensor representado, respectivamente, pelos isquiotibiais/quadríceps. De outro, a comparação dos valores absolutos da função muscular entre os lados direito e esquerdo, quer seja para o quadríceps, ou para os isquiotibiais. Resultados alterados estão relacionados, geralmente, às lesões esportivas ou suas seqüelas. De interesse para o atleta e para a equipe multidisciplinar é poder dispor de um método de avaliação funcional muscular objetivo e seguro, que forneça dados confiáveis e reprodutíveis. Aspecto relevante reside no fato do resultado do teste isocinético poder ser útil nos critérios de retorno a atividade esportiva pós-lesão. Este artigo de revisão consiste em abordar alguns aspectos práticos da avaliação isocinética no joelho e sua utilização para os indivíduos que realizam atividade física.The isokinetic evaluation has been used in the last three decades as a method to determine both the strength functional pattern and the muscle balance. In our environment, this evaluation has been spread over the last 10 years. It is possible to quantify absolute values of torque, effort, and

  1. A Ground-Based Comparison of the Muscle Atrophy Research and Exercise System (MARES) and a Standard Isokinetic Dynamometer

    Science.gov (United States)

    Hackney, K. J.; English, K. L.; Redd, E.; DeWitt, J. K.; Ploutz-Snyder, R.; Ploutz-Snyder, L. L.

    2010-01-01

    PURPOSE: 1) To compare the test-to-test reliability of Muscle Atrophy Research and Exercise System (MARES) with a standard laboratory isokinetic dynamometer (ISOK DYN) and; 2) to determine if measures of peak torque and total work differ between devices. METHODS: Ten subjects (6M, 4F) completed two trials on both MARES and an ISOK DYN in a counterbalanced order. Peak torque values at 60 deg & 180 deg / s were obtained from five maximal repetitions of knee extension (KE) and knee flexion (KF). Total work at 180 deg / s was determined from the area under the torque vs. displacement curve during twenty maximal repetitions of KE and KF. Reliability of measures within devices was interpreted from the intraclass correlation coefficient (ICC) and compared between devices using the ratio of the within-device standard deviations. Indicators of agreement for the two devices were evaluated from: 1) a calculation of concordance (rho) and; 2) the correlation between the mean of measures versus the delta difference between measures (m u vs delta). RESULTS: For all outcome measures ICCs were high for both the ISOK DYN (0.95-0.99) and MARES (0.90-0.99). However, ratios of the within-device standard deviation were 1.3 to 4.3 times higher on MARES. On average, a wide range (3.3 to 1054 Nm) of differences existed between the values obtained. Only KE peak torque measured at 60 deg & 180 deg / s showed similarities between devices (rho = 0.91 & 0.87; Pearson's r for m u vs delta = -0.22 & -0.37, respectively). CONCLUSION: Although MARES was designed for use in microgravity it was quite reliable during ground-based testing. However, MARES was consistently more variable than an ISOK DYN. Future longitudinal studies evaluating a change in isokinetic peak torque or total work should be limited within one device.

  2. The Total Work Measured During a High Intensity Isokinetic Fatigue Test Is Associated With Anaerobic Work Capacity

    Directory of Open Access Journals (Sweden)

    Laurent Bosquet, Kenan Gouadec, Nicolas Berryman, Cyril Duclos, Vincent Gremeaux, Jean Louis Croisier

    2016-03-01

    Full Text Available The purpose of the study was to determine whether total work measured during a high intensity isokinetic fatigue test (TWFAT could be considered as a valid measure of anaerobic work capacity (AWC, such as determined by total work measured during a Wingate Anaerobic Test (TWWAnT. Twenty well-trained cyclists performed 2 randomly ordered sessions involving a high intensity isokinetic fatigue test consisting in 30 reciprocal maximal concentric contractions of knee flexors and extensors at 180°·s-1, and a Wingate Anaerobic Test. We found that TWFAT of knee extensors was largely lower than TWWAnT (4151 ± 691 vs 22313 ± 2901 J, respectively, p < 0.05, Hedge’s g = 4.27. Both measures were highly associated (r = 0.83, and the 95% limits of agreement (LoA represented 24.5% of TWWAnT. TWFAT of knee flexors (2151 ± 540 J was largely lower than TWWAnT (p < 0.05, g = 9.52. By contrast, both measures were not associated (r = 0.09, and the 95% LoA represented 31.1% of TWWAnT. Combining TWFAT of knee flexors and knee extensors into a single measure (6302 ± 818 J did not changed neither improved these observations. We still found a large difference with TWWAnT (p < 0.05, g = 5.26, a moderate association (r = 0.65 and 95% LoA representing 25.5% of TWWAnT. We concluded that TWFAT of knee extensors could be considered as a valid measure of AWC, since both measure were highly associated. However, the mean difference between both measures and their 95% LoA were too large to warrant interchangeability.

  3. Ligand Depot: a data warehouse for ligands bound to macromolecules.

    Science.gov (United States)

    Feng, Zukang; Chen, Li; Maddula, Himabindu; Akcan, Ozgur; Oughtred, Rose; Berman, Helen M; Westbrook, John

    2004-09-01

    Ligand Depot is an integrated data resource for finding information about small molecules bound to proteins and nucleic acids. The initial release (version 1.0, November, 2003) focuses on providing chemical and structural information for small molecules found as part of the structures deposited in the Protein Data Bank. Ligand Depot accepts keyword-based queries and also provides a graphical interface for performing chemical substructure searches. A wide variety of web resources that contain information on small molecules may also be accessed through Ligand Depot. Ligand Depot is available at http://ligand-depot.rutgers.edu/. Version 1.0 supports multiple operating systems including Windows, Unix, Linux and the Macintosh operating system. The current drawing tool works in Internet Explorer, Netscape and Mozilla on Windows, Unix and Linux.

  4. Metal-ligand interactions

    Science.gov (United States)

    Ervin, Kent M.

    Experimental studies of the interactions of small transition-metal cluster anions with carbonyl ligands are reviewed and compared with neutral and cationic clusters. Under thermal conditions, the reaction rates of transition-metal clusters with carbon monoxide are measured as a function of cluster size. Saturation limits for carbon monoxide addition can be related to the geometric structures of the clusters. Both energy-resolved threshold collision-induced dissociation experiments and time-resolved photodissociation experiments are used to measure metal-carbonyl binding energies. For platinum and palladium trimer anions, the carbonyl binding energies are assigned to different geometric binding sites. Platinum and palladium cluster anions catalyse the oxidation of carbon monoxide to carbon dioxide in a full catalytic cycle at thermal energies.

  5. Melatonin: functions and ligands.

    Science.gov (United States)

    Singh, Mahaveer; Jadhav, Hemant R

    2014-09-01

    Melatonin is a chronobiotic substance that acts as synchronizer by stabilizing bodily rhythms. Its synthesis occurs in various locations throughout the body, including the pineal gland, skin, lymphocytes and gastrointestinal tract (GIT). Its synthesis and secretion is controlled by light and dark conditions, whereby light decreases and darkness increases its production. Thus, melatonin is also known as the 'hormone of darkness'. Melatonin and analogs that bind to the melatonin receptors are important because of their role in the management of depression, insomnia, epilepsy, Alzheimer's disease (AD), diabetes, obesity, alopecia, migraine, cancer, and immune and cardiac disorders. In this review, we discuss the mechanism of action of melatonin in these disorders, which could aid in the design of novel melatonin receptor ligands. Copyright © 2014 Elsevier Ltd. All rights reserved.

  6. Macrocyclic G-quadruplex ligands

    DEFF Research Database (Denmark)

    Nielsen, M C; Ulven, Trond

    2010-01-01

    are macrocyclic structures which have been modeled after the natural product telomestatin or from porphyrin-based ligands discovered in the late 1990s. These two structural classes of G-quadruplex ligands are reviewed here with special attention to selectivity and structure-activity relationships, and with focus...

  7. The association of trunk muscle cross-sectional area and magnetic resonance image parameters with isokinetic and psychophysical lifting strength and static back muscle endurance in men.

    Science.gov (United States)

    Gibbons, L E; Latikka, P; Videman, T; Manninen, H; Battié, M C

    1997-10-01

    The relationship between trunk muscle morphology as measured on transverse magnetic resonance images and isokinetic lifting, psychophysical lifting, and static back muscle endurance testing was examined in 110 men, ages 35-67 years (mean, 48 years), who had been chosen based on their exposure to a wide variety of occupational and leisure-time physical activities. The computed T2-relaxation times and the T2-weighted and proton density-weighted signal intensities of the erector spinae, quadratus lumborum, and psoas major muscles had almost no association with any of the strength tests. The cross-sectional areas of the muscles had good correlations with isokinetic lifting strength (r = 0.46-0.53). They did not correlate well with psychophysical lifting and static back muscle endurance. Other characteristics or neurological or psychological factors may have more influence on those tests.

  8. Isokinetic strength assessment offers limited predictive validity for detecting risk of future hamstring strain in sport: a systematic review and meta-analysis.

    Science.gov (United States)

    Green, Brady; Bourne, Matthew N; Pizzari, Tania

    2018-03-01

    To examine the value of isokinetic strength assessment for predicting risk of hamstring strain injury, and to direct future research into hamstring strain injuries. Systematic review. Database searches for Medline, CINAHL, Embase, AMED, AUSPORT, SPORTDiscus, PEDro and Cochrane Library from inception to April 2017. Manual reference checks, ahead-of-press and citation tracking. Prospective studies evaluating isokinetic hamstrings, quadriceps and hip extensor strength testing as a risk factor for occurrence of hamstring muscle strain. Independent search result screening. Risk of bias assessment by independent reviewers using Quality in Prognosis Studies tool. Best evidence synthesis and meta-analyses of standardised mean difference (SMD). Twelve studies were included, capturing 508 hamstring strain injuries in 2912 athletes. Isokinetic knee flexor, knee extensor and hip extensor outputs were examined at angular velocities ranging 30-300°/s, concentric or eccentric, and relative (Nm/kg) or absolute (Nm) measures. Strength ratios ranged between 30°/s and 300°/s. Meta-analyses revealed a small, significant predictive effect for absolute (SMD=-0.16, P=0.04, 95% CI -0.31 to -0.01) and relative (SMD=-0.17, P=0.03, 95% CI -0.33 to -0.014) eccentric knee flexor strength (60°/s). No other testing speed or strength ratio showed statistical association. Best evidence synthesis found over half of all variables had moderate or strong evidence for no association with future hamstring injury. Despite an isolated finding for eccentric knee flexor strength at slow speeds, the role and application of isokinetic assessment for predicting hamstring strain risk should be reconsidered, particularly given costs and specialised training required. © Article author(s) (or their employer(s) unless otherwise stated in the text of the article) 2018. All rights reserved. No commercial use is permitted unless otherwise expressly granted.

  9. Comparison of whole-body vibration exercise and plyometric exercise to improve isokinetic muscular strength, jumping performance and balance of female volleyball players

    OpenAIRE

    Kim, Yong-Youn; Park, Si-Eun

    2016-01-01

    [Purpose] The purpose of this study was to assess the effect of whole-body vibration exercise and plyometric exercise on female volleyball players. [Subjects and Methods] Subjects were randomly allocated to two exercise groups (whole-body vibration exercise group and plyometric exercise group). The exercise was conducted three times each week for 8 weeks. Isokinetic muscular strength, jumping performance, and balance were measured before starting the exercise and after finishing the 8 weeks o...

  10. Effects of humeral head compression taping on the isokinetic strength of the shoulder external rotator muscle in patients with rotator cuff tendinitis

    OpenAIRE

    Kim, Moon-Hwan; Oh, Jae-Seop

    2015-01-01

    [Purpose] The purpose of this study was to examine the effects of humeral head compression taping (HHCT) on the strength of the shoulder external rotator muscle in patients with rotator cuff tendinitis. [Subjects and Methods] Twenty patients with rotator cuff tendinitis were recruited. The shoulder external rotator strength was measured using a Biodex isokinetic dynamometer system. A paired t-test was performed to evaluate within-group differences in the strength of the shoulder external rota...

  11. [Secondary hypertension].

    Science.gov (United States)

    Yoshida, Yuichi; Shibata, Hirotaka

    2015-11-01

    Hypertension is a common disease and a crucial predisposing factor of cardiovascular diseases. Approximately 10% of hypertensive patients are secondary hypertension, a pathogenetic factor of which can be identified. Secondary hypertension consists of endocrine, renal, and other diseases. Primary aldosteronism, Cushing's syndrome, pheochromocytoma, hyperthyroidism, and hypothyroidism result in endocrine hypertension. Renal parenchymal hypertension and renovascular hypertension result in renal hypertension. Other diseases such as obstructive sleep apnea syndrome are also very prevalent in secondary hypertension. It is very crucial to find and treat secondary hypertension at earlier stages since most secondary hypertension is curable or can be dramatically improved by specific treatment. One should keep in mind that screening of secondary hypertension should be done at least once in a daily clinical practice.

  12. Comparison of whole-body vibration exercise and plyometric exercise to improve isokinetic muscular strength, jumping performance and balance of female volleyball players.

    Science.gov (United States)

    Kim, Yong-Youn; Park, Si-Eun

    2016-11-01

    [Purpose] The purpose of this study was to assess the effect of whole-body vibration exercise and plyometric exercise on female volleyball players. [Subjects and Methods] Subjects were randomly allocated to two exercise groups (whole-body vibration exercise group and plyometric exercise group). The exercise was conducted three times each week for 8 weeks. Isokinetic muscular strength, jumping performance, and balance were measured before starting the exercise and after finishing the 8 weeks of exercise. [Results] Measurements of isokinetic muscular strength revealed that the whole-body vibration exercise group showed significant increase after the exercise. However, the plyometric exercise group had no significant increase in lumbar flexion, extension, and knee flexion. Measurements of vertical jumping revealed that, the whole-body vibration exercise group had no significant increase after the exercise. However, the plyometric exercise group showed significant increase. Measurements of balance revealed that, the whole-body vibration exercise group showed significant increase. However, the plyometric exercise group showed no significant increase. [Conclusion] Although both whole-body vibration and plyometric exercises are effective intervention methods, the two methods have different effects on the improvement of isokinetic muscular strength, jumping performance, and balance of female volleyball players.

  13. Determination of concentric and eccentric peak moment values for trunk flexion and extension in sedentary asymptomatic individuals by isokinetic dynamometry: a pilot study

    Directory of Open Access Journals (Sweden)

    Rafaella Stradiotto Bernardelli

    2017-11-01

    Full Text Available The spine has a direct influence on postural alignment and movement of the whole body. Lumbar muscles constitute a critical element in trunk performance while weakness of these muscles has been associated with low back pain. Hence, strength profiling of trunk muscles is clinically significant. The objective of this research was to determine, by means of isokinetic dynamometry, peak moment (PM values during isokinetic concentric and eccentric efforts of trunk flexion and extension in sedentary asymptomatic individuals. The sample consisted of 100 asymptomatic sedentary volunteers, fifty from each sex, aging 22.2 ± 3.3 years old. The sample underwent concentric and eccentric isokinetic assessment of the trunk flexor and extensor muscles at an angular velocity of 60 degrees/sec for each mode of contraction. The mean concentric PM for trunk flexion and extension were 139.5 and 166.6 Nm, respectively, while the respective values for the eccentric efforts were 188.8 and 221.2 Nm. The PM flexion/extension ratio was 0.87 and 0.89 for the concentric and eccentric efforts, respectively. These values of concentric and eccentric PM and PM ratio will serve as comparison parameters for future research, as well as for the assessment of symptomatic patients, and to help in the creation of the trunk muscle rebalance protocols.

  14. Two novel mixed-ligand complexes containing organosulfonate ligands.

    Science.gov (United States)

    Li, Mingtian; Huang, Jun; Zhou, Xuan; Fang, Hua; Ding, Liyun

    2008-07-01

    The structures reported herein, viz. bis(4-aminonaphthalene-1-sulfonato-kappaO)bis(4,5-diazafluoren-9-one-kappa(2)N,N')copper(II), [Cu(C(10)H(8)NO(3)S)(2)(C(11)H(6)N(2)O)(2)], (I), and poly[[[diaquacadmium(II)]-bis(mu-4-aminonaphthalene-1-sulfonato)-kappa(2)O:N;kappa(2)N:O] dihydrate], {[Cd(C(10)H(8)NO(3)S)(2)(H(2)O)(2)].2H(2)O}(n), (II), are rare examples of sulfonate-containing complexes where the anion does not fulfill a passive charge-balancing role, but takes an active part in coordination as a monodentate and/or bridging ligand. Monomeric complex (I) possesses a crystallographic inversion center at the Cu(II) atom, and the asymmetric unit contains one-half of a Cu atom, one complete 4-aminonaphthalene-1-sulfonate (ans) ligand and one 4,5-diazafluoren-9-one (DAFO) ligand. The Cu(II) atom has an elongated distorted octahedral coordination geometry formed by two O atoms from two monodentate ans ligands and by four N atoms from two DAFO molecules. Complex (II) is polymeric and its crystal structure is built up by one-dimensional chains and solvent water molecules. Here also the cation (a Cd(II) atom) lies on a crystallographic inversion center and adopts a slightly distorted octahedral geometry. Each ans anion serves as a bridging ligand linking two Cd(II) atoms into one-dimensional infinite chains along the [010] direction, with each Cd(II) center coordinated by four ans ligands via O and N atoms and by two aqua ligands. In both structures, there are significant pi-pi stacking interactions between adjacent ligands and hydrogen bonds contribute to the formation of two- and three-dimensional networks.

  15. Secondary Evaluations.

    Science.gov (United States)

    Cook, Thomas D.

    Secondary evaluations, in which an investigator takes a body of evaluation data collected by a primary evaluation researcher and examines the data to see if the original conclusions about the program correspond with his own, are discussed. The different kinds of secondary evaluations and the advantages and disadvantages of each are pointed out,…

  16. Correcting ligands, metabolites, and pathways

    NARCIS (Netherlands)

    Ott, M.A.; Vriend, G.

    2006-01-01

    BACKGROUND: A wide range of research areas in bioinformatics, molecular biology and medicinal chemistry require precise chemical structure information about molecules and reactions, e.g. drug design, ligand docking, metabolic network reconstruction, and systems biology. Most available databases,

  17. Anthropometric, biomechanical, and isokinetic strength predictors of ball release speed in high-performance cricket fast bowlers.

    Science.gov (United States)

    Wormgoor, Shohn; Harden, Lois; Mckinon, Warrick

    2010-07-01

    Fast bowling is fundamental to all forms of cricket. The purpose of this study was to identify parameters that contribute to high ball release speeds in cricket fast bowlers. We assessed anthropometric dimensions, concentric and eccentric isokinetic strength of selected knee and shoulder muscle groups, and specific aspects of technique from a single delivery in 28 high-performance fast bowlers (age 22.0 +/- 3.0 years, ball release speed 34.0 +/- 1.3 m s(-1)). Six 50-Hz cameras and the Ariel Performance Analysis System software were used to analyse the fast and accurate deliveries. Using Pearson's correlation, parameters that showed significant associations with ball release speed were identified. The findings suggest that greater front leg knee extension at ball release (r=0.52), shoulder alignment in the transverse plane rotated further away from the batsman at front foot strike (r=0.47), greater ankle height during the delivery stride (r=0.44), and greater shoulder extension strength (r=0.39) contribute significantly to higher ball release speeds. Predictor variables failed to allow their incorporation into a multivariate model, which is known to exist in less accomplished bowlers, suggesting that factors that determine ball release speed found in other groups may not apply to high-performance fast bowlers.

  18. The relationship between previous hamstring injury and the concentric isokinetic knee muscle strength of irish gaelic footballers

    Directory of Open Access Journals (Sweden)

    O'Ceallaigh Brian

    2008-03-01

    Full Text Available Abstract Background Hamstring injury is one of the most common injuries affecting gaelic footballers, similar to other field sports. Research in other sports on whether residual hamstring weakness is present after hamstring injury is inconsistent, and no study has examined this factor in irish gaelic footballers. The aim of this study was to examine whether significant knee muscle weakness is present in male Irish gaelic footballers who have returned to full activity after hamstring injury. Methods The concentric isokinetic knee flexion and extension strength of 44 members of a university gaelic football team was assessed at 60, 180 and 300 degrees per second using a Contrex dynamometer. Results Fifteen players (34% reported a history of hamstring strain, with 68% of injuries affecting the dominant (kicking limb. The hamstrings were significantly stronger (p 0.05 using this comparison. The previously unilaterally injured hamstrings were significantly weaker (p Conclusion Hamstring muscle weakness was observed in male Irish gaelic footballers with a history of hamstring injury. This weakness is most evident when comparisons are made to multiple control populations, both within and between subjects. The increased strength of the dominant limb should be considered as a potential confounding variable in future trials. The study design does not allow interpretation of whether these changes in strength were present before or after injury.

  19. Isokinetic imbalance of adductor-abductor hip muscles in professional soccer players with chronic adductor-related groin pain.

    Science.gov (United States)

    Belhaj, K; Meftah, S; Mahir, L; Lmidmani, F; Elfatimi, A

    2016-11-01

    This study aims to compare the isokinetic profile of hip abductor and adductor muscle groups between soccer players suffering from chronic adductor-related groin pain (ARGP), soccer players without ARGP and healthy volunteers from general population. Study included 36 male professional soccer players, who were randomly selected and followed-up over two years. Of the 21 soccer players eligible to participate in the study, 9 players went on to develop chronic ARGP and 12 players did not. Ten healthy male volunteers were randomly selected from the general population as a control group. Comparison between the abductor and adductor muscle peak torques for players with and without chronic ARGP found a statistically significant difference on the dominant and non-dominant sides (p muscle significantly stronger than the adductor muscle. In the group of healthy volunteers, the adductor muscle groups were significantly stronger than the abductor muscle groups on both dominant and non-dominant sides (p muscle strength was also significantly decreased on the affected side. This imbalance appears to be a risk factor for adductor-related groin injury. Therefore, restoring the correct relationship between these two agonist and antagonist hip muscles may be an important preventative measure that should be a primary concern of training and rehabilitation programmes.

  20. Direct amination of secondary alcohols using Ammonia

    NARCIS (Netherlands)

    Pingen, D.L.L.; Müller, C.; Vogt, D.

    2010-01-01

    Hydrogen shuttle: For the first time secondary alcohols and ammonia can be directly converted into primary amines with a selectivity of up to 99¿% by using a simple ruthenium/phosphine catalyst (see scheme; R1, R2= alkyl, aryl, alkenyl; M=[Ru3(CO)12]; and L=phosphine ligand).

  1. Secondary Headaches

    Science.gov (United States)

    ... in the medical history or examination to suggest secondary headache. Headache can be caused by general medical conditions such as severe hypertension, or by conditions that affect the brain and ...

  2. THE EFFICACY OF ANGLE-MATCHED ISOKINETIC KNEE FLEXOR AND EXTENSOR STRENGTH PARAMETERS IN PREDICTING AGILITY TEST PERFORMANCE.

    Science.gov (United States)

    Greig, Matt; Naylor, James

    2017-10-01

    Agility is a fundamental performance element in many sports, but poses a high risk of injury. Hierarchical modelling has shown that eccentric hamstring strength is the primary determinant of agility performance. The purpose of this study was to investigate the relationship between knee flexor and extensor strength parameters and a battery of agility tests. Controlled laboratory study. Nineteen recreational intermittent games players completed an agility battery and isokinetic testing of the eccentric knee flexors (eccH) and concentric knee extensors (conQ) at 60, 180 and 300°·s -1 . Peak torque and the angle at which peak torque occurred were calculated for eccH and conQ at each speed. Dynamic control ratios (eccH:conQ) and fast:slow ratios (300:60) were calculated using peak torque values, and again using angle-matched data, for eccH and conQ. The agility test battery differentiated linear vs directional changes and prescriptive vs reactive tasks. Linear regression showed that eccH parameters were generally a better predictor of agility performance than conQ parameters. Stepwise regression showed that only angle-matched strength ratios contributed to the prediction of each agility test. Trdaitionally calculated strength ratios using peak torque values failed to predict performance. Angle-matched strength parameters were able to account for 80% of the variation in T-test performance, 70% of deceleration distance, 55% of 10m sprint performance, and 44% of reactive change of direction speed. Traditionally calculated strength ratios failed to predict agility performance, whereas angle-matched strength ratios had better predictive ability and featured in a predictive stepwise model for each agility task. 2c.

  3. Isokinetic and isometric strength-endurance after 6 hours of immersion and 6 degrees head-down tilt in men

    Science.gov (United States)

    Shaffer-Bailey, M.; Greenleaf, J. E.; Hutchinson, T. M.

    1996-01-01

    PURPOSE: To determine weight (water) loss levels for onset of muscular strength and endurance changes during deconditioning. METHODS: Seven men (27-40 yr) performed maximal shoulder-, knee-, and ankle-joint isometric (0 degree.s(-1) load) and isokinetic (60 degrees, 120 degrees, 180 degrees.s(-1) velocity) exercise tests during ambulatory control (AC), after 6 h of 6 degrees head-down tilt (HDT; dry-bulb temp. = 23.2 +/- SD 0.6 degrees C, relative humidity = 31.1+/- 11.1%) and after 6 h of 80 degrees foot-down head-out water immersion (WI; water temp. = 35.0 +/- SD 0.1 degree C) treatments. RESULTS: Weight (water) loss after HDT (1.10 +/- SE 0.14 kg, 1.4 +/- 0.2% body wt) and WI (1.54+/- 0.19 kg, 2.0 +/- 0.2% body wt) were not different, but urinary excretion with WI (1,354 +/- 142 ml.6 h(-1)) was 28% greater (p strength was unchanged except for three knee-joint peak torques: AC torque (120 degrees.s(-1), 285 +/- 20 Nm) decreased to 268 +/- 21 Nm (delta = -6%, p strength and endurance decrements is more than 2% body weight (water) loss, while significant reduction in knee-joint muscular strength-endurance occurred only at moderate (120 degrees.s(-1) and lighter (180 degrees.s(-1)) loads with body weight loss of 1.4-2.0% following WI or HDT, respectively. These weight (water) losses and knee-joint strength decrements are somewhat less than the mean weight loss of 2.6% and knee-joint strength decrements of 6-20% of American astronauts after Skylab flights to 84 d.

  4. LigandRFs: random forest ensemble to identify ligand-binding residues from sequence information alone

    KAUST Repository

    Chen, Peng; Huang, Jianhua Z; Gao, Xin

    2014-01-01

    Protein-ligand binding is important for some proteins to perform their functions. Protein-ligand binding sites are the residues of proteins that physically bind to ligands. Despite of the recent advances in computational prediction

  5. Age, weight, and the front abdominal power test as predictors of isokinetic trunk strength and work in young men and women.

    Science.gov (United States)

    Cowley, Patrick M; Fitzgerald, Sharon; Sottung, Kyle; Swensen, Thomas

    2009-05-01

    First we tested the reliability of two new field tests of core stability (plank to fatigue test [PFT] and front abdominal power test [FAPT]), as well as established measures of core stability (isokinetic trunk extension and flexion strength [TES and TFS] and work [TEW and TFW]) over 3 days in 8 young men and women (24.0 +/- 3.1 years). The TES, TFS, TFW, and FAPT were highly reliable, TEW was moderately reliable, and PFT were unreliable for use during a single testing session. Next, we determined if age, weight, and the data from the reliable field test (FAPT) were predictive of TES, TEW, TFS, and TFW in 50 young men and women (19.0 +/- 1.2 years). The FAPT was the only significant predictor of TES and TEW in young women, explaining 16 and 15% of the variance in trunk performance, respectively. Weight was the only significant predictor of TFS and TFW in young women, explaining 28 and 14% of the variance in trunk performance, respectively. In young men, weight was the only significant predictor of TES, TEW, TFS, and TFW, and explained 27, 35, 42, and 33%, respectively, of the variance in trunk performance. In conclusion, the ability of weight and the FAPT to predict TES, TEW, TFS, and TFW was more frequent in young men than women. Additionally, because the FAPT requires few pieces of equipment, is fast to administer, and predicts isokinetic TES and TEW in young women, it can be used to provide a field-based estimate of isokinetic TES and TEW in women without history of back or lower-extremity injury.

  6. Rosetta Ligand docking with flexible XML protocols.

    Science.gov (United States)

    Lemmon, Gordon; Meiler, Jens

    2012-01-01

    RosettaLigand is premiere software for predicting how a protein and a small molecule interact. Benchmark studies demonstrate that 70% of the top scoring RosettaLigand predicted interfaces are within 2Å RMSD from the crystal structure [1]. The latest release of Rosetta ligand software includes many new features, such as (1) docking of multiple ligands simultaneously, (2) representing ligands as fragments for greater flexibility, (3) redesign of the interface during docking, and (4) an XML script based interface that gives the user full control of the ligand docking protocol.

  7. Quadriceps Strength in Patients With Isolated Cartilage Defects of the Knee: Results of Isokinetic Strength Measurements and Their Correlation With Clinical and Functional Results.

    Science.gov (United States)

    Hirschmüller, Anja; Andres, Tasja; Schoch, Wolfgang; Baur, Heiner; Konstantinidis, Lukas; Südkamp, Norbert P; Niemeyer, Philipp

    2017-05-01

    Recent studies have found a significant deficit of maximum quadriceps strength after autologous chondrocyte implantation (ACI) of the knee. However, it is unclear whether muscular strength deficits in patients with cartilage damage exist prior to operative treatment. To isokinetically test maximum quadriceps muscle strength and quantify the impact of possible strength deficits on functional and clinical test results. Cross-sectional study; Level of evidence, 3. To identify clinically relevant muscular strength deficits, 24 patients (5 females, 19 males; mean age, 34.5 years; body mass index, 25.9 kg/m 2 ) with isolated cartilage defects (mean onset, 5.05 years; SD, 7.8 years) in the knee joint underwent isokinetic strength measurements. Maximal quadriceps strength was recorded in 3 different testing modes: pure concentric contraction (flexors and extensors alternating work; con1), concentric-eccentric (only the extensors work concentrically and eccentrically; con2), and eccentric contraction in the alternating mode (ecc). Results were compared for functional performance (single-leg hop test), pain scales (visual analog scale [VAS], numeric rating scale [NRS]), self-reported questionnaires (International Knee Documentation Committee [IKDC], Knee Injury and Osteoarthritis Outcome Scale [KOOS]), and defect size (cm 2 ). Compared with the uninjured leg, significantly lower quadriceps strength was detected in the injured leg in all isokinetic working modes (con1 difference, 27.76 N·m [SD 17.47; P = .003]; con2 difference, 21.45 N·m [SD, 18.45; P =.025]; ecc difference, 29.48 N·m [SD, 21.51; P = .001]), with the largest deficits found for eccentric muscle performance. Moderate negative correlations were observed for the subjective pain scales NRS and VAS. The results of the IKDC and KOOS questionnaires showed low, nonsignificant correlations with findings in the isokinetic measurement. Moreover, defect sizes (mean, 3.13 cm 2 ) were of no importance regarding the

  8. Crystallization of protein–ligand complexes

    International Nuclear Information System (INIS)

    Hassell, Anne M.; An, Gang; Bledsoe, Randy K.; Bynum, Jane M.; Carter, H. Luke III; Deng, Su-Jun J.; Gampe, Robert T.; Grisard, Tamara E.; Madauss, Kevin P.; Nolte, Robert T.; Rocque, Warren J.; Wang, Liping; Weaver, Kurt L.; Williams, Shawn P.; Wisely, G. Bruce; Xu, Robert; Shewchuk, Lisa M.

    2007-01-01

    Methods presented for growing protein–ligand complexes fall into the categories of co-expression of the protein with the ligands of interest, use of the ligands during protein purification, cocrystallization and soaking the ligands into existing crystals. Obtaining diffraction-quality crystals has long been a bottleneck in solving the three-dimensional structures of proteins. Often proteins may be stabilized when they are complexed with a substrate, nucleic acid, cofactor or small molecule. These ligands, on the other hand, have the potential to induce significant conformational changes to the protein and ab initio screening may be required to find a new crystal form. This paper presents an overview of strategies in the following areas for obtaining crystals of protein–ligand complexes: (i) co-expression of the protein with the ligands of interest, (ii) use of the ligands during protein purification, (iii) cocrystallization and (iv) soaks

  9. Synthesis, spectral, thermal and biological studies of mixed ligand complexes with newly prepared Schiff base and 1,10-phenanthroline ligands

    Science.gov (United States)

    Abd El-Halim, Hanan F.; Mohamed, Gehad G.; Khalil, Eman A. M.

    2017-10-01

    A series of mixed ligand complexes were prepared from the Schiff base (L1) as a primary ligand, prepared by condensation of oxamide and furan-2-carbaldehyde, and 1,10-phenanthroline (1,10-phen) as a secondary ligand. The Schiff base ligand and its mixed ligand chelates were characterized based on elemental analysis, IR, 1H NMR, thermal analysis, UV-Visible, mass, molar conductance, magnetic moment. X-ray diffraction, solid reflectance and ESR also have been studied. The mixed ligand complexes were found to have the formulae of [M(L1) (1,10-phen)]Clm.nH2O (M = Cr(III) and Fe(III) (m = 3) (n = 0); M = Mn(II), Cu(II) and Cd(II) (m = 2) (n = 0); and M = Co(II) (m = 2) (n = 1), Ni(II) (m = 2) (n = 2) and Zn(II) (m = 2) (n = 3)) and that the geometrical structure of the complexes were octahedral. The parameters of thermodynamic using Coats-Redfern and Horowitz-Metzger equations were calculated. The synthesized Schiff base ligand, 1,10-phenanthroline ligand and Their mixed ligand complexes were also investigated for their antibacterial and antifungal activity against bacterial species (Gram-Ve bacteria: Pseudomonas aeruginosa and Escherichia coli) and (Gram + Ve bacteria: Bacillus subtilis and Streptococcus pneumonia) and fungi (Aspergillus fumigates and Candida albicans). The anticancer activity of the new compounds had been tested against breast (MFC7) and colon (HCT-116) cell lines. The results showed high activity for the synthesized compounds.

  10. -Pincer Ligand Family through Ligand Post-Modification

    KAUST Repository

    Huang, Mei-Hui; Hu, Jinsong; Huang, Kuo-Wei

    2017-01-01

    A series of air-stable nickel complexes containing triazine-based PN3P-pincer ligands were synthesized and fully characterized. Complex 3 contains a de-aromatized central triazine ring from the deprotonation of one of the N–H arms. With a post-modification strategy, the Me-PN3P*NiCl complex (3) could be converted into a new class of diimine–traizine PN3P-pincer nickel complexes.

  11. -Pincer Ligand Family through Ligand Post-Modification

    KAUST Repository

    Huang, Mei-Hui

    2017-10-02

    A series of air-stable nickel complexes containing triazine-based PN3P-pincer ligands were synthesized and fully characterized. Complex 3 contains a de-aromatized central triazine ring from the deprotonation of one of the N–H arms. With a post-modification strategy, the Me-PN3P*NiCl complex (3) could be converted into a new class of diimine–traizine PN3P-pincer nickel complexes.

  12. Reactivity of halide and pseudohalide ligands

    International Nuclear Information System (INIS)

    Kukushkin, Yu.N.

    1987-01-01

    Reactivity of halide and pseudohalide (cyanide, azide, thiocyanate, cyanate) ligands tending to form bridge bonds in transition metal (Re, Mo, W) complexes is considered. Complexes where transition metal salts are ligands of other, complex-forming ion, are described. Transformation of innerspheric pseudohalide ligands is an important way of directed synthesis of these metal coordination compounds

  13. Ligand-regulated peptide aptamers.

    Science.gov (United States)

    Miller, Russell A

    2009-01-01

    The peptide aptamer approach employs high-throughput selection to identify members of a randomized peptide library displayed from a scaffold protein by virtue of their interaction with a target molecule. Extending this approach, we have developed a peptide aptamer scaffold protein that can impart small-molecule control over the aptamer-target interaction. This ligand-regulated peptide (LiRP) scaffold, consisting of the protein domains FKBP12, FRB, and GST, binds to the cell-permeable small-molecule rapamycin and the binding of this molecule can prevent the interaction of the randomizable linker region connecting FKBP12 with FRB. Here we present a detailed protocol for the creation of a peptide aptamer plasmid library, selection of peptide aptamers using the LiRP scaffold in a yeast two-hybrid system, and the screening of those peptide aptamers for a ligand-regulated interaction.

  14. Ligand binding by PDZ domains

    DEFF Research Database (Denmark)

    Chi, Celestine N.; Bach, Anders; Strømgaard, Kristian

    2012-01-01

    , for example, are particularly rich in these domains. The general function of PDZ domains is to bring proteins together within the appropriate cellular compartment, thereby facilitating scaffolding, signaling, and trafficking events. The many functions of PDZ domains under normal physiological as well...... as pathological conditions have been reviewed recently. In this review, we focus on the molecular details of how PDZ domains bind their protein ligands and their potential as drug targets in this context....

  15. Bitopic Ligands and Metastable Binding Sites

    DEFF Research Database (Denmark)

    Fronik, Philipp; Gaiser, Birgit I; Sejer Pedersen, Daniel

    2017-01-01

    of orthosteric binding sites. Bitopic ligands have been employed to address the selectivity problem by combining (linking) an orthosteric ligand with an allosteric modulator, theoretically leading to high-affinity subtype selective ligands. However, it remains a challenge to identify suitable allosteric binding...... that have been reported to date, this type of bitopic ligands would be composed of two identical pharmacophores. Herein, we outline the concept of bitopic ligands, review metastable binding sites, and discuss their potential as a new source of allosteric binding sites....

  16. Radioiodinated ligands for dopamine receptors

    International Nuclear Information System (INIS)

    Kung, H.F.

    1994-01-01

    The dopamine receptor system is important for normal brain function; it is also the apparent action site for various neuroleptic drugs for the treatment of schizophrenia and other metal disorders. In the past few years radioiodinated ligands for single photon emission tomography (SPECT) have been successfully developed and tested in humans: [ 123 I]TISCH for D1 dopamine receptors; [ 123 I]IBZM, epidepride, IBF and FIDA2, four iodobenzamide derivatives, for D2/D3 dopamine receptors. In addition, [ 123 I]β-CIT (RTI-55) and IPT, cocaine derivatives, for the dopamine reuptake site are potentially useful for diagnosis of loss of dopamine neurons. The first iodinated ligand, (R)trans-7-OH-PIPAT, for D3 dopamine receptors, was synthesized and characterized with cloned cell lines (Spodoptera frugiperda, Sf9) expressing the D2 and D3 dopamine receptors and with rat basal forebrain membrane preparations. Most of the known iodobenzamides displayed similar potency in binding to both D2 and D3 dopamine receptors expressed in the cell lines. Initial studies appear to suggest that by fine tuning the structures it may be possible to develop agents specific for D2 and D3 dopamine receptors. It is important to investigate D2/D3 selectivity for this series of potent ligands

  17. Secondary osteoporosis.

    Science.gov (United States)

    Gennari, C; Martini, G; Nuti, R

    1998-06-01

    Generalized osteoporosis currently represents a heterogeneous group of conditions with many different causes and pathogenetic mechanisms, that often are variably associated. The term "secondary" is applied to all patients with osteoporosis in whom the identifiable causal factors are other than menopause and aging. In this heterogeneous group of conditions, produced by many different pathogenetic mechanisms, a negative bone balance may be variably associated with low, normal or increased bone remodeling states. A consistent group of secondary osteoporosis is related to endocrinological or iatrogenic causes. Exogenous hypercortisolism may be considered an important risk factor for secondary osteoporosis in the community, and probably glucocorticoid-induced osteoporosis is the most common type of secondary osteoporosis. Supraphysiological doses of corticosteroids cause two abnormalities in bone metabolism: a relative increase in bone resorption, and a relative reduction in bone formation. Bone loss, mostly of trabecular bone, with its resultant fractures is the most incapacitating consequence of osteoporosis. The estimated incidence of fractures in patients prescribed corticosteroid is 30% to 50%. Osteoporosis is considered one of the potentially serious side effects of heparin therapy. The occurrence of heparin-induced osteoporosis appeared to be strictly related to the length of treatment (over 4-5 months), and the dosage (15,000 U or more daily), but the pathogenesis is poorly understood. It has been suggested that heparin could cause an increase in bone resorption by increasing the number of differentiated osteoclasts, and by enhancing the activity of individual osteoclasts. Hyperthyroidism is frequently associated with loss of trabecular and cortical bone; the enhanced bone turnover that develops in thyrotoxicosis is characterized by an increase in the number of osteoclasts and resorption sites, and an increase in the ratio of resorptive to formative bone

  18. Secondary osteoporosis.

    Science.gov (United States)

    Boyle, I T

    1993-10-01

    Osteoporosis with attendant increased fracture risk is a common complication of many other diseases. Indeed, almost all chronic diseases make some impact on life-style, usually by restricting physical activity and hence reducing the anabolic effect of exercise and gravitational strains on the skeleton. Restricted appetite and modified gastrointestinal tract function is another commonplace finding that has an impact on bone nutrition and synthesis, as on other systems. Sex hormone status is of particular importance for the maintenance of the normal skeleton, and the postmenopausal woman is at particular risk for most causes of secondary osteoporosis. In dealing with secondary osteoporosis in the hypo-oestrogenic woman, the question of giving hormone replacement therapy in addition to other disease-specific therapy should always be considered, as, for example, in a young amenorrhoeic woman with Crohn's disease. Similarly, in hypogonadal men the administration of testosterone is useful for bone conservation. The wider availability of bone densitometry ought to make us more aware of the presence of osteoporosis in the many disease states discussed above. This is particularly important as the life span of such patients is now increased by improved management of the underlying disease process in many instances. Even in steroid-induced osteoporosis--one of the commonest and most severe forms of osteoporosis--we now have some effective therapy in the form of the bisphosphonates and other anti-bone-resorbing drug classes. The possibility of prophylaxis against secondary osteoporosis has therefore become a possibility, although the very long-term effects of such drug regimens are still unknown. In some situations, such as thyrotoxicosis, Cushing's syndrome and immobilization, spontaneous resolution of at least part of the osteoporosis is possible after cure of the underlying problem. The shorter the existence of the basic problem, the more successful the restoration of the

  19. Impact of Secondary Interactions in Asymmetric Catalysis

    OpenAIRE

    Frölander, Anders

    2007-01-01

    This thesis deals with secondary interactions in asymmetric catalysis and their impact on the outcome of catalytic reactions. The first part revolves around the metal-catalyzed asymmetric allylic alkylation reaction and how interactions within the catalyst affect the stereochemistry. An OH–Pd hydrogen bond in Pd(0)–π-olefin complexes of hydroxy-containing oxazoline ligands was identified by density functional theory computations and helped to rationalize the contrasting results obtained emplo...

  20. [Isokinetic assessment with two years follow-up of anterior cruciate ligament reconstruction with patellar tendon or hamstring tendons].

    Science.gov (United States)

    Condouret, J; Cohn, J; Ferret, J-M; Lemonsu, A; Vasconcelos, W; Dejour, D; Potel, J-F

    2008-12-01

    This retrospective multicentric study was designed to assess the outcome of quadriceps and hamstrings muscles two years after Anterior Cruciate Ligament (ACL) reconstruction and compare muscles recovery depending on the type of graft and individual variables like age, gender, level of sport, but also in terms of discomfort, pain and functional score. The results focused on the subjective and objective IKDC scores, SF36, the existence or not of subjective disorders and their location. The review included isokinetic muscle tests concentric and eccentric extensors/flexors but also internal rotators/external rotators with analysis of mean work and mean power. One hundred and twenty-seven patients were included with an average age 29 years (+/-10). They all had an ACL reconstruction with patellar tendon or hamstring tendon with single or double bundles. In the serie, the average muscles deficit at two years was 10% for the flexors and extensors but with a significant dispersion. Significant differences were not noted in the mean values of all parameters in term of sex or age (over 30 years or not), neither the type of sport, nor of clinical assessment (Class A and B of objective IKDC score), nor the existence of anterior knee pain. There was a relationship between the level of extensor or flexor recovery and the quality of functional results with minimal muscle deficits close to 5% if the IKDC score was over 90 and deficits falling to 15% in the group with IKDC score less than 90. The type of reconstruction (patellar tendon versus hamstrings) had an influence on the muscle deficit. For extensors, the recovery was the same in the two groups, more than 90% at two years and the distribution of these two populations by level of deficit was quite the same. For flexors, residual deficits were significantly higher in the hamstrings group on the three studied parameters whatever the speed and the type of contraction (concentric or eccentric) with an average deficit of 14 to 18

  1. Dinamometria isocinética de tronco em nadadores de diferentes estilos Isokinetic trunk dynamometry in diferent swimming strokes

    Directory of Open Access Journals (Sweden)

    Leonardo Luiz Barretti Secchi

    2010-01-01

    Full Text Available OBJETIVOS: Comparar a atividade muscular dos músculos flexores e extensores de tronco entre estilos de nado assimétrico e nado simétrico. MÉTODO: Catorze nadadores da elite, velocistas e especialistas em um dos quatro estilos da natação sem história prévia de lesões.. Divididos em dois grupos de sete atletas: 1. Grupo nado assimétrico (GNA: constituído por cinco atletas que nadam o estilo crawl e dois atletas que nadam o estilo costas. 2. Grupo nado simétrico (GNS formado por sete atletas: quatro atletas nadadores no estilo peito e três nadadores no estilo borboleta. Todos foram avaliados no dinamômetro isocinético Cybex 6000. RESULTADOS: O tempo de aceleração na velocidade de 120º/ s do grupo flexor do tronco foi maior no GNS (p=0,054. A potência do grupo extensor nas velocidades de 90 e 120º/ segundo foi maior no GNA que no GNS (p=0,053 e 0,052 respectivamente. Não houve diferença estatística significante nas demais variáveis analisadas. CONCLUSÃO: Os nados assimétricos (crawl e costas proporcionam uma resposta muscular (recrutamento mais eficiente nos grupo dos flexores do tronco, possivelmente pela manutenção constante da contração isométrica dos músculos abdominais.OBJECTIVE: To compare the effect of asymmetric and symmetric swimming strokes on muscle activity of the trunk flexor and extensor muscles. METHODS: Fourteen elite speed swimmers, specialists in one of four swimming styles, all without any history of spinal cord injury, were divided in two groups: 1 asymmetric group, consisting of five athletes specializing in the freestyle stroke and three in the backstroke; and 2 symmetric group, consisting of four athletes specializing in the butterfly stroke and three in the breaststroke. All the swimmers were assessed using a Cybex 6000 isokinetic dynamometer. RESULTS: The acceleration time for the trunk flexor group at a speed of 120º per second was greater in the symmetric group (p=0.054. The power of the

  2. Avaliação isocinética em atletas paraolímpicos Isokinetic evaluation in paralympic athletes

    Directory of Open Access Journals (Sweden)

    Antônio Carlos Silva

    2002-06-01

    Full Text Available O equilíbrio dos parâmetros de força muscular nas articulações é de grande relevância, tanto no aspecto clínico como para o desempenho atlético. Informações sobre os valores desses parâmetros em atletas olímpicos e principalmente nos paraolímpicos são raras. Neste trabalho apresentamos os resultados da avaliação muscular isocinética (Cybex 6000 realizada na equipe brasileira que participou dos Jogos Paraolímpicos de Sidney 2000. Foram avaliados os músculos flexores e extensores dos joelhos de 11 jogadores de futebol (paralisia cerebral, idade 24,6 ± 4,8 anos; peso 67 ± 5,5kg; altura 177,7 ± 3,8cm e 12 de basquetebol (deficientes mentais, idade 24,7 ± 4,4 anos; peso 76,6 ± 13,4kg; altura 184,4 ± 10cm, e os músculos rotadores internos e rotadores externos de ombros de seis judocas (deficientes visuais, idade 29,8 ± 5,6 anos; peso 87 ± 21,6kg; altura 171,5 ± 6,9cm. Os jogadores de futebol apresentaram relação de equilíbrio muscular entre flexores e extensores de joelhos dentro dos parâmetros de normalidade apesar da fraqueza muscular imposta pela paralisia cerebral. Nos judocas o equilíbrio muscular entre rotadores externos e rotadores internos mostrou-se dentro dos limites de normalidade. A principal característica dos jogadores de basquetebol foi o valor de pico de torque próximo do esperado para indivíduos hígidos não atletas. Os valores numéricos estão apresentados no texto para serem usados como referência para profissionais da área.The balance between agonist and antagonist muscles in the joints is of great relevance to clinical practice and to sports performance. Information about these parameters amongst Olympic and especially Paralympic athletes is scarce. The purpose of this study was to present the results of the isokinetic evaluation (Cybex 6000 of the Brazilian team that participated in the Sydney Paralympic Games. The flexor and extensor muscles of the knee were evaluated in 11 soccer

  3. Dissecting Orthosteric Contacts for a Reverse-Fragment-Based Ligand Design.

    Science.gov (United States)

    Chandramohan, Arun; Tulsian, Nikhil K; Anand, Ganesh S

    2017-08-01

    Orthosteric sites on proteins are formed typically from noncontiguous interacting sites in three-dimensional space where the composite binding interaction of a biological ligand is mediated by multiple synergistic interactions of its constituent functional groups. Through these multiple interactions, ligands stabilize both the ligand binding site and the local secondary structure. However, relative energetic contributions of the individual contacts in these protein-ligand interactions are difficult to resolve. Deconvolution of the contributions of these various functional groups in natural inhibitors/ligand would greatly aid in iterative fragment-based drug discovery (FBDD). In this study, we describe an approach of progressive unfolding of a target protein using a gradient of denaturant urea to reveal the individual energetic contributions of various ligand-functional groups to the affinity of the entire ligand. Through calibrated unfolding of two protein-ligand systems: cAMP-bound regulatory subunit of Protein Kinase A (RIα) and IBMX-bound phosphodiesterase8 (PDE8), monitored by amide hydrogen-deuterium exchange mass spectrometry, we show progressive disruption of individual orthosteric contacts in the ligand binding sites, allowing us to rank the energetic contributions of these individual interactions. In the two cAMP-binding sites of RIα, exocyclic phosphate oxygens of cAMP were identified to mediate stronger interactions than ribose 2'-OH in both the RIα-cAMP binding interfaces. Further, we have also ranked the relative contributions of the different functional groups of IBMX based on their interactions with the orthosteric residues of PDE8. This strategy for deconstruction of individual binding sites and identification of the strongest functional group interaction in enzyme orthosteric sites offers a rational starting point for FBDD.

  4. Haptic control of a pneumatic muscle actuator to provide resistance for simulated isokinetic exercise: Part I--dynamic test station and human quadriceps dynamic simulator.

    Science.gov (United States)

    Hall, Kara L; Phillips, Chandler A; Reynolds, David B; Mohler, Stanley R; Rogers, Dana B; Neidhard-Doll, Amy T

    2014-01-01

    Pneumatic muscle actuators (PMAs) have a high power to weight ratio and possess unique characteristics which make them ideal actuators for applications involving human interaction. PMAs are difficult to control due to nonlinear dynamics, presenting challenges in system implementation. Despite these challenges, PMAs have great potential as a source of resistance for strength training and rehabilitation. The objective of this work was to control a PMA for use in isokinetic exercise, potentially benefiting anyone in need of optimal strength training through a joint's range of motion. A human quadriceps dynamic simulator (HQDS) was developed so that control effectiveness and accommodation could be tested prior to human implementation. The experimental set-up and HQDS are discussed in Part I of this work. The development of a PMA haptic controller and its interaction with the HQDS are discussed in Part II.

  5. Effects of humeral head compression taping on the isokinetic strength of the shoulder external rotator muscle in patients with rotator cuff tendinitis.

    Science.gov (United States)

    Kim, Moon-Hwan; Oh, Jae-Seop

    2015-01-01

    [Purpose] The purpose of this study was to examine the effects of humeral head compression taping (HHCT) on the strength of the shoulder external rotator muscle in patients with rotator cuff tendinitis. [Subjects and Methods] Twenty patients with rotator cuff tendinitis were recruited. The shoulder external rotator strength was measured using a Biodex isokinetic dynamometer system. A paired t-test was performed to evaluate within-group differences in the strength of the shoulder external rotator muscle. [Results] Significantly higher shoulder external rotator peak torque and peak torque per body weight were found in the HHCT condition than in the no-taping condition. [Conclusion] HHCT may effectively increase the shoulder external rotator muscle strength in patients with rotator cuff tendinitis.

  6. Insights into an original pocket-ligand pair classification: a promising tool for ligand profile prediction.

    Directory of Open Access Journals (Sweden)

    Stéphanie Pérot

    Full Text Available Pockets are today at the cornerstones of modern drug discovery projects and at the crossroad of several research fields, from structural biology to mathematical modeling. Being able to predict if a small molecule could bind to one or more protein targets or if a protein could bind to some given ligands is very useful for drug discovery endeavors, anticipation of binding to off- and anti-targets. To date, several studies explore such questions from chemogenomic approach to reverse docking methods. Most of these studies have been performed either from the viewpoint of ligands or targets. However it seems valuable to use information from both ligands and target binding pockets. Hence, we present a multivariate approach relating ligand properties with protein pocket properties from the analysis of known ligand-protein interactions. We explored and optimized the pocket-ligand pair space by combining pocket and ligand descriptors using Principal Component Analysis and developed a classification engine on this paired space, revealing five main clusters of pocket-ligand pairs sharing specific and similar structural or physico-chemical properties. These pocket-ligand pair clusters highlight correspondences between pocket and ligand topological and physico-chemical properties and capture relevant information with respect to protein-ligand interactions. Based on these pocket-ligand correspondences, a protocol of prediction of clusters sharing similarity in terms of recognition characteristics is developed for a given pocket-ligand complex and gives high performances. It is then extended to cluster prediction for a given pocket in order to acquire knowledge about its expected ligand profile or to cluster prediction for a given ligand in order to acquire knowledge about its expected pocket profile. This prediction approach shows promising results and could contribute to predict some ligand properties critical for binding to a given pocket, and conversely

  7. Insights into an original pocket-ligand pair classification: a promising tool for ligand profile prediction.

    Science.gov (United States)

    Pérot, Stéphanie; Regad, Leslie; Reynès, Christelle; Spérandio, Olivier; Miteva, Maria A; Villoutreix, Bruno O; Camproux, Anne-Claude

    2013-01-01

    Pockets are today at the cornerstones of modern drug discovery projects and at the crossroad of several research fields, from structural biology to mathematical modeling. Being able to predict if a small molecule could bind to one or more protein targets or if a protein could bind to some given ligands is very useful for drug discovery endeavors, anticipation of binding to off- and anti-targets. To date, several studies explore such questions from chemogenomic approach to reverse docking methods. Most of these studies have been performed either from the viewpoint of ligands or targets. However it seems valuable to use information from both ligands and target binding pockets. Hence, we present a multivariate approach relating ligand properties with protein pocket properties from the analysis of known ligand-protein interactions. We explored and optimized the pocket-ligand pair space by combining pocket and ligand descriptors using Principal Component Analysis and developed a classification engine on this paired space, revealing five main clusters of pocket-ligand pairs sharing specific and similar structural or physico-chemical properties. These pocket-ligand pair clusters highlight correspondences between pocket and ligand topological and physico-chemical properties and capture relevant information with respect to protein-ligand interactions. Based on these pocket-ligand correspondences, a protocol of prediction of clusters sharing similarity in terms of recognition characteristics is developed for a given pocket-ligand complex and gives high performances. It is then extended to cluster prediction for a given pocket in order to acquire knowledge about its expected ligand profile or to cluster prediction for a given ligand in order to acquire knowledge about its expected pocket profile. This prediction approach shows promising results and could contribute to predict some ligand properties critical for binding to a given pocket, and conversely, some key pocket

  8. Ligand photo-isomerization triggers conformational changes in iGluR2 ligand binding domain.

    Directory of Open Access Journals (Sweden)

    Tino Wolter

    Full Text Available Neurological glutamate receptors bind a variety of artificial ligands, both agonistic and antagonistic, in addition to glutamate. Studying their small molecule binding properties increases our understanding of the central nervous system and a variety of associated pathologies. The large, oligomeric multidomain membrane protein contains a large and flexible ligand binding domains which undergoes large conformational changes upon binding different ligands. A recent application of glutamate receptors is their activation or inhibition via photo-switchable ligands, making them key systems in the emerging field of optochemical genetics. In this work, we present a theoretical study on the binding mode and complex stability of a novel photo-switchable ligand, ATA-3, which reversibly binds to glutamate receptors ligand binding domains (LBDs. We propose two possible binding modes for this ligand based on flexible ligand docking calculations and show one of them to be analogues to the binding mode of a similar ligand, 2-BnTetAMPA. In long MD simulations, it was observed that transitions between both binding poses involve breaking and reforming the T686-E402 protein hydrogen bond. Simulating the ligand photo-isomerization process shows that the two possible configurations of the ligand azo-group have markedly different complex stabilities and equilibrium binding modes. A strong but slow protein response is observed after ligand configuration changes. This provides a microscopic foundation for the observed difference in ligand activity upon light-switching.

  9. The Relationship between Isokinetic Relative Torque of Hip, Knee and Ankle Joints and the Height of Guide Leg Jump in Young Men

    Directory of Open Access Journals (Sweden)

    Saeed Nikoukheslat

    2016-06-01

    Full Text Available Objective: The aim of this study was to investigate the relationship between isokinetic relative torques of hip, knee and ankle joints and the height of guide leg jump in young men. Methods: 27 college male athletes with mean age of 25±3.5 years, height 178.5±7.8 cm and weight of 75.7±10.7 kg voluntarily participated in this study. Isokinetic torque of hip, knee and ankle joints and the height of vertical jump were measured using BIODEX SYSTEM PRO 4 and digital vertical jumping tester systems respectively. Pearson correlation test at p<0.05 was used for statistical analysis. Results: Results showed that there were significant correlations between height of jump and hip joint flexion (p= 0.047 & r= 0.39 and extension (p= 0.003 & r= 0.55 torques of guide leg, hip joint extension torque of support leg (p= 0.020 & r=0.45 and knee joint flexion (p= 0.019 & r=0.45 and extension torques of support leg (p=0.006 & r=0.52. Conclusion: The results of this study show that flexion and extension torques of hip joint in guide leg and knee joint in support leg and also extension torque of hip joint in support leg have main effect on height of guide leg jump. Thus, in designing a specific training program for athletes in whom the nature of jump in their sports is guide leg jump, particular attention should be given to hip and knee joints strength.

  10. Shoulder rotator isokinetic strength profile in young swimmers. DOI: http://dx.doi.org/10.5007/1980-0037.2012v14n5p545

    Directory of Open Access Journals (Sweden)

    Pablo Tomas-Carus

    2012-09-01

    Full Text Available Considering that some studies suggest that shoulder rotators muscle imbal­ances are related to joint pain and injury, and that there are no normative data for young swimmers, the aim of this study was: i to describe the muscle balance, fatigue and isokinetic strength profile of the shoulder rotators in young swimmers; ii to compare the results between swimmers and a group of young non-practitioners; iii to contribute to the acquisition of normative data of unilateral ratios of shoulder rotators. We evaluated the shoulder rotators concentric strength and unilateral ratios (ratio between torque of external and internal rotators of 60 swimmers (age: 14.55 ± 0.5 years old; body mass: 61.16 ± 7.08 kg and 60 non-practitioners (age: 14.62 ± 0.49 years old; body mass: 60.22 ± 10.01 kg. The evaluation was performed in the sitting position (90° abduction and elbow flexion at 60º.s-1 and 180º.s-1 angular speeds using an isokinetic dynamometer (Biodex System 3. The results of the fatigue ratios revealed no differences between the groups. Swimmers showed unilateral ratios of 73.39 ± 17.26% in the dominant limb (DL and 77.89 ± 15,23% in the non-dominant limb (NDL for assessments at 60º.s-1. At 180º.s-1, ratios were 74.77± 13.99% for DL and 70.11 ± 14.57% for NDL. Swimmers presented greater muscle imbalance, and differed from non-practitioners in the ability to produce power with the internal rotators, which was significantly higher in the former group.

  11. Ionophoretic method in the study of mixed ligand ternary chelates of UO2(II), Ni(II) and Zn(II) involving nitrilotriacetate and cytosine as ligands

    International Nuclear Information System (INIS)

    Mishra, A.P.; Mishra, S.K.; Yadava, K.L.

    1987-01-01

    A novel electrophoretic technique is described for the assessment of the equilibria in mixed-ligand complex system in solution. It is based on the movement of spot of the metal ion under an electric field with the complexants added in the background electrolyte at fixed pH. The concentration of primary ligand nitrilotriacetate was constant while that of secondary ligand (cytosine) was varied. The plot of log (cytosine) against mobility was used to obtain information on the formation of the mixed complexes and to calculate its stability constants. Experimentally obtained logK values are as 5.62, 4.55 and 4.42 for mixed complexes of UO 2 (II), Ni(II) and Zn(II) respectively at μ=0.1 and temp.=35 +- 01.degC. (author). 10 refs

  12. Development of immobilized ligands for actinide separations

    International Nuclear Information System (INIS)

    Paine, R.T.

    1994-01-01

    Primary goals during this grant period were to (1) synthesize new bifunctional chelating ligands, (2) characterize the structural features of the Ln and An coordination complexes formed by these ligands, (3) use structural data to iteratively design new classes of multifunctional ligands, and (4) explore additional routes for attachment of key ligands to solid supports that could be useful for chromatographic separations. Some highlights of recently published work as well as a summary of submitted, unpublished and/or still in progress research are outlined

  13. Potentiometric studies on some ternary complexes of Nd(III), Sm(III), Gd(III) and Ho(III) with cyclohexanediaminetetraacetic acid as primary ligand

    International Nuclear Information System (INIS)

    Marathe, D.G.; Munshi, K.N.

    1983-01-01

    The formation constants of the ternary complexes of neodymium(III), samarium(III), gadlonium(III) and holmium(III) with cyclohexanediaminetetraacetic acid (CyDTA) as primary ligand and dihydroxynaphthalene (DHN), dihydroxynaphthalene-6-sulphonic acid (DHNSA) and cateechol-3,5-disulphonic acid (CDSA) as secondary ligands have been investigated by potentiometric titration technique. The secondary ligands have been investigated by potentiometric titration technique. The values of formation constants of 1:1:1 ternary chelates are reported at three different temperatures, and at a fixed ionic strength, μ = 0.1 M (NaClO 4 ). (author)

  14. Nickel-Catalyzed Reductive Transamidation of Secondary Amides with Nitroarenes

    OpenAIRE

    Cheung, Chi Wai; Ploeger, Marten Leendert; Hu, Xile

    2017-01-01

    Transmidation is an attractive method for amide synthesis. However, transamidation of secondary amides is challenging. Here, we describe a reductive transamidation method that employs readily available nitro(hetero)arenes as the nitrogen sources, zinc or manganese as reductant, and simple nickel salt and ligand as a catalyst system. The scope of amides includes both alkyl and aryl secondary amides, with high functional group compatibility.

  15. Macrocyclic ligands for uranium complexation

    International Nuclear Information System (INIS)

    Potts, K.T.

    1991-04-01

    A highly preorganized 24-macrocycle containing biuret, thiobiuret and pyridine subunits has been prepared by high dilution ring-closure procedures. Intermediate products to this macrocycle have been utilized to extend this synthetic route to include further representatives where solubility and stability will be influenced by substituent variation. A 1:1 complex has been formed from uranyl acetate and a quinquepyridine derivative, this representing a new type of ligand for the uranyl ion. A very convenient synthetic procedure that will allow the incorporation of these macrocycles into polymeric systems has been developed for the introduction of a vinyl substituent into the 4-position of the pyridine ring. Using triflate, vinyltributyltin and Pd 0 chemistry, this procedure should make a variety of substituted 4-vinylpyridines available for the first time. 3 refs

  16. CXCR4 Ligands : The Next Big Hit?

    NARCIS (Netherlands)

    Walenkamp, Annemiek M. E.; Lapa, Constantin; Herrmann, Ken; Wester, Hans-Juergen

    2017-01-01

    The G protein-coupled protein receptor C-X-C chemokine receptor 4 (CXCR4) is an attractive target for cancer diagnosis and treatment, as it is overexpressed in many solid and hematologic cancers. Binding of its ligand, C-X-C chemokine ligand 12 (CXCL12), results in receptor internalization and

  17. Ligand-receptor Interactions by NMR Spectroscopy

    Directory of Open Access Journals (Sweden)

    Novak. P.

    2008-04-01

    Full Text Available Today NMR spectroscopy is a method of choice for elucidation of interactions between biomolecules and the potential ligands. Knowledge on these interactions is an essential prerequisite for the rational drug design. The most important contribution of NMR to drug design a few years ago was the 3D structure determination of proteins. Besides delivering the 3D structures of the free proteins as a raw material for the modeling studies on ligand binding, NMR can directly yield valuable experimental data on the biologically important protein-ligand complexes. In addition to X-ray diffraction, NMR spectroscopy can provide information on the internal protein dynamics ordynamics of intermolecular interactions. Changes in NMR parameters allow us to detect ("SAR by NMR" and quantitatively determine binding affinities (titration, diffusion NMR experiments, etc. of potential ligands. Also, it is possible to determine the binding site and conformations of ligands, receptors and receptor-ligand complexes with the help of NMR methods such as tr-NOESY. Epitopes or functional groups responsible for binding of ligands to the receptor can be identified by employing STD or WaterLOGSY experiments. In this review are described some of the most frequent NMR methods for the characterization of the interactions between biomolecules and ligands, together with their advantages and disadvantages.

  18. Autocrine signal transmission with extracellular ligand degradation

    Science.gov (United States)

    Muratov, C B; Posta, F; Shvartsman, S Y

    2009-03-01

    Traveling waves of cell signaling in epithelial layers orchestrate a number of important processes in developing and adult tissues. These waves can be mediated by positive feedback autocrine loops, a mode of cell signaling where binding of a diffusible extracellular ligand to a cell surface receptor can lead to further ligand release. We formulate and analyze a biophysical model that accounts for ligand-induced ligand release, extracellular ligand diffusion and ligand-receptor interaction. We focus on the case when the main mode for ligand degradation is extracellular and analyze the problem with the sharp threshold positive feedback nonlinearity. We derive expressions that link the speed of propagation and other characteristics of traveling waves to the parameters of the biophysical processes, such as diffusion rates, receptor expression level, etc. Analyzing the derived expressions we found that traveling waves in such systems can exhibit a number of unusual properties, e.g. non-monotonic dependence of the speed of propagation on ligand diffusivity. Our results for the fully developed traveling fronts can be used to analyze wave initiation from localized perturbations, a scenario that frequently arises in the in vitro models of epithelial wound healing, and guide future modeling studies of cell communication in epithelial layers.

  19. Organotellurium ligands – designing and complexation reactions

    Indian Academy of Sciences (India)

    Unknown

    membered rings it is negative and ~30 ppm only. Keywords. Organotellurium ligands; hybrid telluroether; platinum metal complexes; tellurium-125 NMR. 1. Introduction. Tellurium is the noblest metalloid which may act as a Lewis acid as well as Lewis base. The ligand chemistry of tellurium, which acts as a 'soft' donor, was ...

  20. Correcting ligands, metabolites, and pathways

    Directory of Open Access Journals (Sweden)

    Vriend Gert

    2006-11-01

    Full Text Available Abstract Background A wide range of research areas in bioinformatics, molecular biology and medicinal chemistry require precise chemical structure information about molecules and reactions, e.g. drug design, ligand docking, metabolic network reconstruction, and systems biology. Most available databases, however, treat chemical structures more as illustrations than as a datafield in its own right. Lack of chemical accuracy impedes progress in the areas mentioned above. We present a database of metabolites called BioMeta that augments the existing pathway databases by explicitly assessing the validity, correctness, and completeness of chemical structure and reaction information. Description The main bulk of the data in BioMeta were obtained from the KEGG Ligand database. We developed a tool for chemical structure validation which assesses the chemical validity and stereochemical completeness of a molecule description. The validation tool was used to examine the compounds in BioMeta, showing that a relatively small number of compounds had an incorrect constitution (connectivity only, not considering stereochemistry and that a considerable number (about one third had incomplete or even incorrect stereochemistry. We made a large effort to correct the errors and to complete the structural descriptions. A total of 1468 structures were corrected and/or completed. We also established the reaction balance of the reactions in BioMeta and corrected 55% of the unbalanced (stoichiometrically incorrect reactions in an automatic procedure. The BioMeta database was implemented in PostgreSQL and provided with a web-based interface. Conclusion We demonstrate that the validation of metabolite structures and reactions is a feasible and worthwhile undertaking, and that the validation results can be used to trigger corrections and improvements to BioMeta, our metabolite database. BioMeta provides some tools for rational drug design, reaction searches, and

  1. Autocrine signal transmission with extracellular ligand degradation

    International Nuclear Information System (INIS)

    Muratov, C B; Posta, F; Shvartsman, S Y

    2009-01-01

    Traveling waves of cell signaling in epithelial layers orchestrate a number of important processes in developing and adult tissues. These waves can be mediated by positive feedback autocrine loops, a mode of cell signaling where binding of a diffusible extracellular ligand to a cell surface receptor can lead to further ligand release. We formulate and analyze a biophysical model that accounts for ligand-induced ligand release, extracellular ligand diffusion and ligand–receptor interaction. We focus on the case when the main mode for ligand degradation is extracellular and analyze the problem with the sharp threshold positive feedback nonlinearity. We derive expressions that link the speed of propagation and other characteristics of traveling waves to the parameters of the biophysical processes, such as diffusion rates, receptor expression level, etc. Analyzing the derived expressions we found that traveling waves in such systems can exhibit a number of unusual properties, e.g. non-monotonic dependence of the speed of propagation on ligand diffusivity. Our results for the fully developed traveling fronts can be used to analyze wave initiation from localized perturbations, a scenario that frequently arises in the in vitro models of epithelial wound healing, and guide future modeling studies of cell communication in epithelial layers

  2. Radiation induced ligand loss from cobalt complexes

    International Nuclear Information System (INIS)

    Funston, A. M.; McFadyen, W.D.; Tregloan, P.A.

    2000-01-01

    Full text: Due to the rapid nature of ligand dissociation from cobalt(II) complexes the study of the rate of ligand dissociation necessitates the use of a technique such as pulse radiolysis. This allows the rapid reduction of the corresponding cobalt(III) complex by a reducing radical, such as the aquated electron, to form the cobalt(II) complex. However, to date, no systematic study of either the mechanism of reduction or the influence of the electronic structure on the rate of ligand dissociation has been carried out. In order to understand these processes more fully the mechanism of reduction of a range of related cobalt(III) complexes by the aquated electron and the subsequent rate of ligand dissociation from the resulting cobalt(II) complexes is being investigated. It has been found that a number of processes are observed following the initial rapid reaction of the cobalt(III) complex with the aquated electron. Ultimately ligand loss is observed. Depending upon the complex, the initial processes observed may include the formation of coordinated radicals and electron transfer within the complex. For complexes containing aromatic ligands such as 2,2'-bipyridine, 1,10-phenanthroline and dipyrido[3,2-a:2',3'-c]phenazine the formation of a coordinated radical is observed as the initial reduction step. The kinetics of ligand dissociation of these complexes has been determined. The loss of monodentate ligands is fast and has been indistinguishable from the reduction processes when aromatic ligands are also present in the complex. However, for diamine chelates and diimine chelates spectra of the transient species can be resolved

  3. Labeled receptor ligands for spect

    International Nuclear Information System (INIS)

    Kung, H.F.

    1989-01-01

    Receptor specific imaging agents for single photon emission computed tomography (SPECT) can potentially be useful in the understanding of basic biochemistry and pharmacology of receptors. SPECT images may also provide tools for evaluation of density and binding kinetics of a specific receptor, information important for diagnosis and patient management. Basic requirements for receptor imaging agents are: (a) they are labeled with short-lived isotopes, (b) they show high selectivity and specific uptake, (c) they exhibit high target/background ratio, and (d) they can be modeled to obtain quantitative information. Several good examples of CNS receptor specific ligands labeled with I-123 have been developed, including iodoQNB, iodoestrogen iodobenzadiazepine, iodobenazepine, iodobenzamides for muscarinic, estrogen benzadiazepine, D-1 and D-2 dopamine receptors. With the advent of newer and faster SPECT imaging devices, it may be feasible to quantitate the receptor density by in vivo imaging techniques. These new brain imaging agents can provide unique diagnostic information, which may not be available through other imaging modalities, such as CT and MRI

  4. Efficacy of pre-exercise low-level laser therapy on isokinetic muscle performance in individuals with type 2 diabetes mellitus: study protocol for a randomized controlled trial.

    Science.gov (United States)

    Gomes, Cid André Fidelis de Paula; Leal-Junior, Ernesto Cesar Pinto; Biasotto-Gonzalez, Daniela Aparecida; El-Hage, Yasmin; Politti, Fabiano; Gonzalez, Tabajara de Oliveira; Dibai-Filho, Almir Vieira; de Oliveira, Adriano Rodrigues; Frigero, Marcelo; Antonialli, Fernanda Colella; Vanin, Adriane Aver; de Tarso Camillo de Carvalho, Paulo

    2014-04-09

    Type 2 diabetes, also known non-insulin-dependent diabetes, is the most prevalent type of the disease and involves defects in the secretion and action of insulin. The aim of the proposed study is to evaluate the efficacy of pre-exercise low-level laser therapy (LLLT) on muscle performance of the quadriceps femoris in individuals with type 2 diabetes. A double-blind, randomized, controlled clinical trial will be carried out in two treatment phases. In the first phase, quadriceps muscle performance will be evaluated using an isokinetic dynamometer and the levels of creatine kinase and lactate dehydrogenase (biochemical markers of muscle damage) will be determined. The participants will then be allocated to four LLLT groups through a randomization process using opaque envelopes: Group A (4 Joules), Group B (6 Joules), Group C (8 Joules) and Group D (0 Joules; placebo). Following the administration of LLLT, the participants will be submitted to an isokinetic eccentric muscle fatigue protocol involving the quadriceps muscle bilaterally. Muscle performance and biochemical markers of muscle damage will be evaluated again immediately after as well as 24 and 48 hours after the experimental protocol. One week after the last evaluation the second phase will begin, during which Groups A, B and C will receive the LLLT protocol that achieved the best muscle performance in phase 1 for a period of 4 weeks. At the end of this period, muscle performance will be evaluated again. The protocol for this study is registered with the World Health Organization under Universal Trial Number U1111-1146-7109. The purpose of this randomized clinical trial is to evaluate the efficacy of pre-exercise LLLT on the performance of the quadriceps muscle (peak torque, total muscle work, maximum power and fatigue index - normalized by body mass) in individuals with DM-2. The study will support the practice of evidence-based to the use of LLLT in improving muscle performance in Individuals with DM-2

  5. A Versatile Dinucleating Ligand Containing Sulfonamide Groups

    DEFF Research Database (Denmark)

    Sundberg, Jonas; Witt, Hannes; Cameron, Lisa

    2014-01-01

    ligand can be prepared in aqueous solutions using only divalent metal ions. Two of the copper(II) complexes, [Cu2(psmp)(OH)] and [Cu2(psmp)(OAc)2]-, demonstrate the anticipated 1:2 ligand/metal stoichiometry and show that the dimetallic binding site created for exogenous ligands possesses high inherent...... of antiferromagnetic coupling. This is corroborated computationally by broken-symmetry density functional theory, which for isotropic modeling of the coupling predicts an antiferromagnetic coupling strength of J = 70.5 cm-1....

  6. Structural properties of MHC class II ligands, implications for the prediction of MHC class II epitopes.

    Directory of Open Access Journals (Sweden)

    Kasper Winther Jørgensen

    2010-12-01

    Full Text Available Major Histocompatibility class II (MHC-II molecules sample peptides from the extracellular space allowing the immune system to detect the presence of foreign microbes from this compartment. Prediction of MHC class II ligands is complicated by the open binding cleft of the MHC class II molecule, allowing binding of peptides extending out of the binding groove. Furthermore, only a few HLA-DR alleles have been characterized with a sufficient number of peptides (100-200 peptides per allele to derive accurate description of their binding motif. Little work has been performed characterizing structural properties of MHC class II ligands. Here, we perform one such large-scale analysis. A large set of SYFPEITHI MHC class II ligands covering more than 20 different HLA-DR molecules was analyzed in terms of their secondary structure and surface exposure characteristics in the context of the native structure of the corresponding source protein. We demonstrated that MHC class II ligands are significantly more exposed and have significantly more coil content than other peptides in the same protein with similar predicted binding affinity. We next exploited this observation to derive an improved prediction method for MHC class II ligands by integrating prediction of MHC- peptide binding with prediction of surface exposure and protein secondary structure. This combined prediction method was shown to significantly outperform the state-of-the-art MHC class II peptide binding prediction method when used to identify MHC class II ligands. We also tried to integrate N- and O-glycosylation in our prediction methods but this additional information was found not to improve prediction performance. In summary, these findings strongly suggest that local structural properties influence antigen processing and/or the accessibility of peptides to the MHC class II molecule.

  7. Studies on some mixed ligand complexes of UO2(VI) in solution

    International Nuclear Information System (INIS)

    Katkar, V.S.; Munshi, K.N.

    1987-01-01

    Potentiometric studies on some mixed ligand complexes of UO 2 (VI) with ethylenediamine N,N' diacetic acid as primary ligand and succinic acid, malic acid, maleic acid, fumaric acid, malonic acid, adipic acid, itaconic acid, phthalic acid and mandelic acid as secondary ligands have been carried out employing modified form of Irving-Rossotti's pH titration technique. The study was carried out at three different temperatures, viz. 5deg, 25deg and 45degC and at fixed ionic strength of 0.2M KNO 3 . Thermodynamic parameters, e.g. ΔG, ΔH and ΔS have been evaluated and further ΔG and ΔH values have been separated into their electrostatic components, ΔGe and ΔHe and cratic components, ΔGsub(c) and ΔHsub(c). The effect of change in dielectric constant and change in ionic strength of the medium have also been investigated. The sequence of stability constants has been correlated with the properties of secondary ligands. (author). 21 refs., 5 tabs

  8. Ligand based pharmacophore modelling of anticancer histone ...

    African Journals Online (AJOL)

    USER

    2010-06-21

    Jun 21, 2010 ... The study was carried out using the software Ligand Scout (version .... Computer Science, for his great help and support. We are also grateful to Faculty of Engineering and applied. Sciences, Mohammad .... Aided Mol. Design ...

  9. Synthesis and characterization β-ketoamine ligands

    Science.gov (United States)

    Zaid, Nurzati Amani Mohamed; Hassan, Nur Hasyareeda; Karim, Nurul Huda Abd

    2018-04-01

    β-ketoamine ligands are important members of heterodonor ligand because of their ease of preparation and modification of both steric and/or electronic effects. Complexes with β-ketoamine has received much less attention and there has been no study about this complex with β-ketoamine in ionic liquid reported. Two type of β-ketoamine ligands which are 4-amino-3-pentene-2-onato (A) and 3-amino-2-butenoic acid methyl ester (B) have been synthesized in this work. The resulting compound formed was characterized using standard spectroscopic and structural techniques which includes 1H and 13C, NMR spectroscopy and FTIR spectroscopy. The 1H and 13C NMR spectrum displayed all the expected signals with correct integration and multiplicity. And it is proved that there are some differences between two ligands as observed in NMR and FTIR spectrum.

  10. EGFR Activation by Spatially Restricted Ligands

    National Research Council Canada - National Science Library

    Clouse, Katherine N; Goodrich, Jennifer S

    2006-01-01

    ...) activity has been associated with an increased prognosis of breast cancer. During cogenesis in Drosophila melanogaster local Egfr activation by the spatially-restricted TGFalpha-like ligand Gurken (Grk...

  11. EGFR Activation by Spatially Restricted Ligands

    National Research Council Canada - National Science Library

    Goodrich, Jennifer S

    2005-01-01

    ...) activity has been associated with an increased prognosis of breast cancer. During oogenesis in Drosophila melanogaster, local EGFR activation by the spatially restricted TGF alpha-like ligand, Gurken (Grk...

  12. Solution stabilities of some mixed ligand complexes of UO22+ and Th4+ with complexones and salicylic acids

    International Nuclear Information System (INIS)

    Singh, R.K.; Saxena, M.C.

    1991-01-01

    Formation constants (log Ksub(MAL)sup(MA)) of mixed ligands complexes (MAL), where M = UO 2 2+ or Th 4+ , A = IMDA, NTA, HEDTA, EDTA, CDTA or DTPA, L = salicylic acid (SA) or 5-sulphosalicylic acid (SSA), have been determined by pH titrations using Irving-Rossotti approach at 25 o C and at I =0.2 (mol dm -3 , KNO 3 ). The solution stabilities exhibit the sequence (i) Th 4+ >UO 2 2+ , (ii) IMDA>NTA>HEDTA>EDTA>CDTA>DTPA, and (iii) SA>SSA with respect to metal ions, primary ligands and secondary ligands, respectively. The formation constants log Ksub(ML)sup(M) and log Ksub(ML 2 )sup(ML) have also been determined. The Δlog K values have been found to be negative-increasing numerically with the negative charge on the deprotonated primary ligand (A n- ). (author). 17 refs., 1 tab

  13. Cell-specific targeting by heterobivalent ligands.

    Science.gov (United States)

    Josan, Jatinder S; Handl, Heather L; Sankaranarayanan, Rajesh; Xu, Liping; Lynch, Ronald M; Vagner, Josef; Mash, Eugene A; Hruby, Victor J; Gillies, Robert J

    2011-07-20

    Current cancer therapies exploit either differential metabolism or targeting to specific individual gene products that are overexpressed in aberrant cells. The work described herein proposes an alternative approach--to specifically target combinations of cell-surface receptors using heteromultivalent ligands ("receptor combination approach"). As a proof-of-concept that functionally unrelated receptors can be noncovalently cross-linked with high avidity and specificity, a series of heterobivalent ligands (htBVLs) were constructed from analogues of the melanocortin peptide ligand ([Nle(4), dPhe(7)]-α-MSH) and the cholecystokinin peptide ligand (CCK-8). Binding of these ligands to cells expressing the human Melanocortin-4 receptor and the Cholecystokinin-2 receptor was analyzed. The MSH(7) and CCK(6) were tethered with linkers of varying rigidity and length, constructed from natural and/or synthetic building blocks. Modeling data suggest that a linker length of 20-50 Å is needed to simultaneously bind these two different G-protein coupled receptors (GPCRs). These ligands exhibited up to 24-fold enhancement in binding affinity to cells that expressed both (bivalent binding), compared to cells with only one (monovalent binding) of the cognate receptors. The htBVLs had up to 50-fold higher affinity than that of a monomeric CCK ligand, i.e., Ac-CCK(6)-NH(2). Cell-surface targeting of these two cell types with labeled heteromultivalent ligand demonstrated high avidity and specificity, thereby validating the receptor combination approach. This ability to noncovalently cross-link heterologous receptors and target individual cells using a receptor combination approach opens up new possibilities for specific cell targeting in vivo for therapy or imaging.

  14. Influence of CCR7 ligand DNA preexposure on the magnitude and duration of immunity

    International Nuclear Information System (INIS)

    Lee, Yunsang; Seong, Kug Eo; Rouse, Richard J.D.; Rouse, Barry T.

    2003-01-01

    The CC chemokine receptor (CCR) 7 ligands CCL21 and CCL19 were recently described as essential elements for establishing the microenvironment needed to initiate optimal immune responses in secondary lymphoid tissues. In the present study we have kinetically investigated the primary responses of naive DO11.10 TCR-transgenic CD4+ T cells (OVA323-339 peptide specific) adoptively transferred into normal BALB/c mice given plasmid DNA encoding CCR7 ligands. The primary responses of CD4+ Tg-T cells in CCR7 ligand DNA recipients occurred more promptly, reaching levels higher than those observed in vector controls. In line with enhanced specific immunity, the T-cell population in CCR7 ligand recipients underwent more in vivo cell division following Ag stimulation, and a higher percentage of Ag-specific T cells expressed an activation phenotype. Moreover, the enhanced primary responses of naive CD4+ T cells appeared to act via affects on migration and maturation of CD11c+ dendritic cells in the draining lymph nodes. In addition following mucosal challenge of herpes simplex virus-immune mice with virus, those that had received CCL21 or CCL19 during priming contained a higher frequency of responding CD4 T cells in lymph nodes and the site of infection. Moreover, CCL21- and CCL19-treated mice showed less severe disease and better survival following challenge. Our results are discussed in terms of the relevance of CCR7 ligand preimmunization to improve vaccine

  15. Effects of Six Weeks of Medicine Ball Training on Throwing Velocity, Throwing Precision, and Isokinetic Strength of Shoulder Rotators in Female Handball Players.

    Science.gov (United States)

    Raeder, Christian; Fernandez-Fernandez, Jaime; Ferrauti, Alexander

    2015-07-01

    The aim of this study was to investigate the effects of 6 weeks of medicine ball training (MBT) on throwing velocity, throwing precision, and isokinetic strength of shoulder rotators in competitive female handball players. Twenty-eight players (mean ± SD; age: 20.8 ± 3.3 years, height: 170.5 ± 5.6 cm, body mass: 65.2 ± 8.0 kg) were randomly assigned to an MBT group (TG; n = 15) and a control group (CG; n = 13). TG performed a supervised MBT program, 3 times a week for a total of 6 weeks, focusing on handball-specific movement patterns. Both groups, TG and CG, also conducted a supervised shoulder injury prevention program with elastic tubes, as part of the warm-up, finishing with regular handball throws. Results showed a significant group × time interaction in throwing velocity (p handball players, whereas throwing precision remained unaffected. Medicine ball training exercises seem to be a useful and inexpensive strength training strategy in enhancing functional performance by closely mimicking sport-specific movement activities.

  16. Comparison of knee flexion isokinetic deficits between seated and prone positions after ACL reconstruction with hamstrings graft: Implications for rehabilitation and return to sports decisions.

    Science.gov (United States)

    Koutras, Georgios; Bernard, Manfred; Terzidis, Ioannis P; Papadopoulos, Pericles; Georgoulis, Anastasios; Pappas, Evangelos

    2016-07-01

    Hamstrings grafts are commonly used in ACL reconstruction, however, the effect of graft harvesting on knee flexion strength has not been longitudinally evaluated in functional positions. We hypothesized that greater deficits in knee flexion strength exist in the prone compared to the seated position and these deficits remain as rehabilitation progresses. Case series. Forty-two consecutive patients who underwent ACL reconstruction with a hamstrings graft were followed prospectively for 9 months. Isokinetic knee flexion strength at a slow and a fast speed were collected at 3, 4, 6, and 9 months in two different positions: conventional (seated) and functional (0° of hip flexion). Peak torque knee flexion deficits were higher in the prone position compared to the seated position by an average of 6.5% at 60°/s and 9.1% at 180°/s (p<0.001). Measuring knee flexion strength in prone demonstrates higher deficits than in the conventional seated position. Most athletes would not be cleared to return to sports even at 9 months after surgery with this method. Copyright © 2015 Sports Medicine Australia. Published by Elsevier Ltd. All rights reserved.

  17. Early postoperative repair status after rotator cuff repair cannot be accurately classified using questionnaires of patient function and isokinetic strength evaluation.

    Science.gov (United States)

    Colliver, Jessica; Wang, Allan; Joss, Brendan; Ebert, Jay; Koh, Eamon; Breidahl, William; Ackland, Timothy

    2016-04-01

    This study investigated if patients with an intact tendon repair or partial-thickness retear early after rotator cuff repair display differences in clinical evaluations and whether early tendon healing can be predicted using these assessments. We prospectively evaluated 60 patients at 16 weeks after arthroscopic supraspinatus repair. Evaluation included the Oxford Shoulder Score, 11-item version of the Disabilities of the Arm, Shoulder and Hand, visual analog scale for pain, 12-item Short Form Health Survey, isokinetic strength, and magnetic resonance imaging (MRI). Independent t tests investigated clinical differences in patients based on the Sugaya MRI rotator cuff classification system (grades 1, 2, or 3). Discriminant analysis determined whether intact repairs (Sugaya grade 1) and partial-thickness retears (Sugaya grades 2 and 3) could be predicted. No differences (P repair was intact. The ability to discriminate between groups was enhanced with up to 5 variables entered; however, only 87% of the partial-retear group and 36% of the intact-repair group were correctly classified. No differences in clinical scores existed between patients stratified by the Sugaya MRI classification system at 16 weeks. An intact repair or partial-thickness retear could not be accurately predicted. Our results suggest that correct classification of healing in the early postoperative stages should involve imaging. Copyright © 2016 Journal of Shoulder and Elbow Surgery Board of Trustees. Published by Elsevier Inc. All rights reserved.

  18. Semiconductor Quantum Dots with Photoresponsive Ligands.

    Science.gov (United States)

    Sansalone, Lorenzo; Tang, Sicheng; Zhang, Yang; Thapaliya, Ek Raj; Raymo, Françisco M; Garcia-Amorós, Jaume

    2016-10-01

    Photochromic or photocaged ligands can be anchored to the outer shell of semiconductor quantum dots in order to control the photophysical properties of these inorganic nanocrystals with optical stimulations. One of the two interconvertible states of the photoresponsive ligands can be designed to accept either an electron or energy from the excited quantum dots and quench their luminescence. Under these conditions, the reversible transformations of photochromic ligands or the irreversible cleavage of photocaged counterparts translates into the possibility to switch luminescence with external control. As an alternative to regulating the photophysics of a quantum dot via the photochemistry of its ligands, the photochemistry of the latter can be controlled by relying on the photophysics of the former. The transfer of excitation energy from a quantum dot to a photocaged ligand populates the excited state of the species adsorbed on the nanocrystal to induce a photochemical reaction. This mechanism, in conjunction with the large two-photon absorption cross section of quantum dots, can be exploited to release nitric oxide or to generate singlet oxygen under near-infrared irradiation. Thus, the combination of semiconductor quantum dots and photoresponsive ligands offers the opportunity to assemble nanostructured constructs with specific functions on the basis of electron or energy transfer processes. The photoswitchable luminescence and ability to photoinduce the release of reactive chemicals, associated with the resulting systems, can be particularly valuable in biomedical research and can, ultimately, lead to the realization of imaging probes for diagnostic applications as well as to therapeutic agents for the treatment of cancer.

  19. Designer TGFβ superfamily ligands with diversified functionality.

    Directory of Open Access Journals (Sweden)

    George P Allendorph

    Full Text Available Transforming Growth Factor--beta (TGFβ superfamily ligands, including Activins, Growth and Differentiation Factors (GDFs, and Bone Morphogenetic Proteins (BMPs, are excellent targets for protein-based therapeutics because of their pervasiveness in numerous developmental and cellular processes. We developed a strategy termed RASCH (Random Assembly of Segmental Chimera and Heteromer, to engineer chemically-refoldable TGFβ superfamily ligands with unique signaling properties. One of these engineered ligands, AB208, created from Activin-βA and BMP-2 sequences, exhibits the refolding characteristics of BMP-2 while possessing Activin-like signaling attributes. Further, we find several additional ligands, AB204, AB211, and AB215, which initiate the intracellular Smad1-mediated signaling pathways more strongly than BMP-2 but show no sensitivity to the natural BMP antagonist Noggin unlike natural BMP-2. In another design, incorporation of a short N-terminal segment from BMP-2 was sufficient to enable chemical refolding of BMP-9, without which was never produced nor refolded. Our studies show that the RASCH strategy enables us to expand the functional repertoire of TGFβ superfamily ligands through development of novel chimeric TGFβ ligands with diverse biological and clinical values.

  20. LigandRFs: random forest ensemble to identify ligand-binding residues from sequence information alone

    KAUST Repository

    Chen, Peng

    2014-12-03

    Background Protein-ligand binding is important for some proteins to perform their functions. Protein-ligand binding sites are the residues of proteins that physically bind to ligands. Despite of the recent advances in computational prediction for protein-ligand binding sites, the state-of-the-art methods search for similar, known structures of the query and predict the binding sites based on the solved structures. However, such structural information is not commonly available. Results In this paper, we propose a sequence-based approach to identify protein-ligand binding residues. We propose a combination technique to reduce the effects of different sliding residue windows in the process of encoding input feature vectors. Moreover, due to the highly imbalanced samples between the ligand-binding sites and non ligand-binding sites, we construct several balanced data sets, for each of which a random forest (RF)-based classifier is trained. The ensemble of these RF classifiers forms a sequence-based protein-ligand binding site predictor. Conclusions Experimental results on CASP9 and CASP8 data sets demonstrate that our method compares favorably with the state-of-the-art protein-ligand binding site prediction methods.

  1. Detection of secondary binding sites in proteins using fragment screening.

    Science.gov (United States)

    Ludlow, R Frederick; Verdonk, Marcel L; Saini, Harpreet K; Tickle, Ian J; Jhoti, Harren

    2015-12-29

    Proteins need to be tightly regulated as they control biological processes in most normal cellular functions. The precise mechanisms of regulation are rarely completely understood but can involve binding of endogenous ligands and/or partner proteins at specific locations on a protein that can modulate function. Often, these additional secondary binding sites appear separate to the primary binding site, which, for example for an enzyme, may bind a substrate. In previous work, we have uncovered several examples in which secondary binding sites were discovered on proteins using fragment screening approaches. In each case, we were able to establish that the newly identified secondary binding site was biologically relevant as it was able to modulate function by the binding of a small molecule. In this study, we investigate how often secondary binding sites are located on proteins by analyzing 24 protein targets for which we have performed a fragment screen using X-ray crystallography. Our analysis shows that, surprisingly, the majority of proteins contain secondary binding sites based on their ability to bind fragments. Furthermore, sequence analysis of these previously unknown sites indicate high conservation, which suggests that they may have a biological function, perhaps via an allosteric mechanism. Comparing the physicochemical properties of the secondary sites with known primary ligand binding sites also shows broad similarities indicating that many of the secondary sites may be druggable in nature with small molecules that could provide new opportunities to modulate potential therapeutic targets.

  2. Novel imines with tunable nucleophilicity and steric properties through metal coordination: applications as ligands and metalloorganocatalysts

    KAUST Repository

    Huang, Kuo-Wei

    2016-03-17

    The invention describes phospho-amino pincer-type ligands, metal complexes thereof, and catalytic methods comprising such metal complexes for conversion of carbon dioxide to methanol, conversion of aldehydes into alcohols, conversion of aldehydes in the presence of a trifluoromethylation agent into trifluorinated secondary alcohols, cycloaddition of carbon dioxide to an epoxide to provide cyclic carbonates or preparation of an amide from the combination of an alcohol and an amine.

  3. Novel imines with tunable nucleophilicity and steric properties through metal coordination: applications as ligands and metalloorganocatalysts

    KAUST Repository

    Huang, Kuo-Wei; Zhao, Qianyi

    2016-01-01

    The invention describes phospho-amino pincer-type ligands, metal complexes thereof, and catalytic methods comprising such metal complexes for conversion of carbon dioxide to methanol, conversion of aldehydes into alcohols, conversion of aldehydes in the presence of a trifluoromethylation agent into trifluorinated secondary alcohols, cycloaddition of carbon dioxide to an epoxide to provide cyclic carbonates or preparation of an amide from the combination of an alcohol and an amine.

  4. Synthesis and characterization of mixed ligand chiral nanoclusters

    KAUST Repository

    Guven, Zekiye P.

    2016-06-22

    Chiral mixed ligand silver nanoclusters were synthesized in the presence of a chiral and an achiral ligand. While the chiral ligand led mostly to the formation of nanoparticles, the presence of the achiral ligand drastically increased the yield of nanoclusters with enhanced chiral properties. © 2016 The Royal Society of Chemistry.

  5. Synthesis and characterization of mixed ligand chiral nanoclusters

    KAUST Repository

    Guven, Zekiye P.; Ustbas, Burcin; Harkness, Kellen M.; Coskun, Hikmet; Joshi, Chakra Prasad; Besong, Tabot M.D.; Stellacci, Francesco; Bakr, Osman; Akbulut, Ozge

    2016-01-01

    Chiral mixed ligand silver nanoclusters were synthesized in the presence of a chiral and an achiral ligand. While the chiral ligand led mostly to the formation of nanoparticles, the presence of the achiral ligand drastically increased the yield of nanoclusters with enhanced chiral properties. © 2016 The Royal Society of Chemistry.

  6. Impact of protein and ligand impurities on ITC-derived protein-ligand thermodynamics.

    Science.gov (United States)

    Grüner, Stefan; Neeb, Manuel; Barandun, Luzi Jakob; Sielaff, Frank; Hohn, Christoph; Kojima, Shun; Steinmetzer, Torsten; Diederich, François; Klebe, Gerhard

    2014-09-01

    The thermodynamic characterization of protein-ligand interactions by isothermal titration calorimetry (ITC) is a powerful tool in drug design, giving valuable insight into the interaction driving forces. ITC is thought to require protein and ligand solutions of high quality, meaning both the absence of contaminants as well as accurately determined concentrations. Ligands synthesized to deviating purity and protein of different pureness were titrated by ITC. Data curation was attempted also considering information from analytical techniques to correct stoichiometry. We used trypsin and tRNA-guanine transglycosylase (TGT), together with high affinity ligands to investigate the effect of errors in protein concentration as well as the impact of ligand impurities on the apparent thermodynamics. We found that errors in protein concentration did not change the thermodynamic properties obtained significantly. However, most ligand impurities led to pronounced changes in binding enthalpy. If protein binding of the respective impurity is not expected, the actual ligand concentration was corrected for and the thus revised data compared to thermodynamic properties obtained with the respective pure ligand. Even in these cases, we observed differences in binding enthalpy of about 4kJ⋅mol(-1), which is considered significant. Our results indicate that ligand purity is the critical parameter to monitor if accurate thermodynamic data of a protein-ligand complex are to be recorded. Furthermore, artificially changing fitting parameters to obtain a sound interaction stoichiometry in the presence of uncharacterized ligand impurities may lead to thermodynamic parameters significantly deviating from the accurate thermodynamic signature. Copyright © 2014 Elsevier B.V. All rights reserved.

  7. Expression of nociceptive ligands in canine osteosarcoma.

    Science.gov (United States)

    Shor, S; Fadl-Alla, B A; Pondenis, H C; Zhang, X; Wycislo, K L; Lezmi, S; Fan, T M

    2015-01-01

    Canine osteosarcoma (OS) is associated with localized pain as a result of tissue injury from tumor infiltration and peritumoral inflammation. Malignant bone pain is caused by stimulation of peripheral pain receptors, termed nociceptors, which reside in the localized tumor microenvironment, including the periosteal and intramedullary bone cavities. Several nociceptive ligands have been determined to participate directly or indirectly in generating bone pain associated with diverse skeletal abnormalities. Canine OS cells actively produce nociceptive ligands with the capacity to directly or indirectly activate peripheral pain receptors residing in the bone tumor microenvironment. Ten dogs with appendicular OS. Expression of nerve growth factor, endothelin-1, and microsomal prostaglandin E synthase-1 was characterized in OS cell lines and naturally occurring OS samples. In 10 dogs with OS, circulating concentrations of nociceptive ligands were quantified and correlated with subjective pain scores and tumor volume in patients treated with standardized palliative therapies. Canine OS cells express and secrete nerve growth factor, endothelin-1, and prostaglandin E2. Naturally occurring OS samples uniformly express nociceptive ligands. In a subset of OS-bearing dogs, circulating nociceptive ligand concentrations were detectable but failed to correlate with pain status. Localized foci of nerve terminal proliferation were identified in a minority of primary bone tumor samples. Canine OS cells express nociceptive ligands, potentially permitting active participation of OS cells in the generation of malignant bone pain. Specific inhibitors of nociceptive ligand signaling pathways might improve pain control in dogs with OS. Copyright © 2015 The Authors. Journal of Veterinary Internal Medicine published by Wiley Periodicals, Inc. on behalf of American College of Veterinary Internal Medicine.

  8. Immobilisation of ligands by radio-derivatized polymers; Immobilisering av ligander med radioderiverte polymerer

    Energy Technology Data Exchange (ETDEWEB)

    Varga, J.M.; Fritsch, P.

    1995-01-30

    The invention relates to radio-derivatized polymers and a method of producing them by contacting non-polymerizable conjugands with radiolysable polymers in the presence of irradiation. The resulting radio-derivatized polymers can be further linked with ligand of organic or inorganic nature to immobilize such ligands. 2 figs., 5 tabs.

  9. A General Ligand Design for Gold Catalysis allowing Ligand-Directed Anti Nucleophilic Attack of Alkynes

    Science.gov (United States)

    Wang, Yanzhao; Wang, Zhixun; Li, Yuxue; Wu, Gongde; Cao, Zheng; Zhang, Liming

    2014-01-01

    Most homogenous gold catalyses demand ≥0.5 mol % catalyst loading. Due to the high cost of gold, these reactions are unlikely to be applicable in medium or large scale applications. Here we disclose a novel ligand design based on the privileged biphenyl-2-phosphine framework that offers a potentially general approach to dramatically lowering catalyst loading. In this design, an amide group at the 3’ position of the ligand framework directs and promotes nucleophilic attack at the ligand gold complex-activated alkyne, which is unprecedented in homogeneous gold catalysis considering the spatial challenge of using ligand to reach antiapproaching nucleophile in a linear P-Au-alkyne centroid structure. With such a ligand, the gold(I) complex becomes highly efficient in catalyzing acid addition to alkynes, with a turnover number up to 99,000. Density functional theory calculations support the role of the amide moiety in directing the attack of carboxylic acid via hydrogen bonding. PMID:24704803

  10. A new class of PN3-pincer ligands for metal–ligand cooperative catalysis

    KAUST Repository

    Li, Huaifeng

    2014-12-01

    Work on a new class of PN3-pincer ligands for metal-ligand cooperative catalysis is reviewed. While the field of the pyridine-based PN3-transition metal pincer complexes is still relatively young, many important applications of these complexes have already emerged. In several cases, the PN3-pincer complexes for metal-ligand cooperative catalysis result in significantly improved or unprecedented activities. The synthesis and coordination chemistry of PN3-pincer ligands are briefly summarized first to cover the synthetic routes for their preparation, followed by a focus review on their applications in catalysis. A specific emphasis is placed on the later section about the role of PN3-pincer ligands\\' dearomatization-rearomatization steps during the catalytic cycles. The mechanistic insights from density functional theory (DFT) calculations are also discussed.

  11. A new class of PN3-pincer ligands for metal–ligand cooperative catalysis

    KAUST Repository

    Li, Huaifeng; Zheng, Bin; Huang, Kuo-Wei

    2014-01-01

    Work on a new class of PN3-pincer ligands for metal-ligand cooperative catalysis is reviewed. While the field of the pyridine-based PN3-transition metal pincer complexes is still relatively young, many important applications of these complexes have already emerged. In several cases, the PN3-pincer complexes for metal-ligand cooperative catalysis result in significantly improved or unprecedented activities. The synthesis and coordination chemistry of PN3-pincer ligands are briefly summarized first to cover the synthetic routes for their preparation, followed by a focus review on their applications in catalysis. A specific emphasis is placed on the later section about the role of PN3-pincer ligands' dearomatization-rearomatization steps during the catalytic cycles. The mechanistic insights from density functional theory (DFT) calculations are also discussed.

  12. Effects of PPARγ ligands on vascular tone.

    Science.gov (United States)

    Salomone, Salvatore; Drago, Filippo

    2012-06-01

    Peroxisome Proliferator-Activated Receptor γ (PPARγ), originally described as a transcription factor for genes of carbohydrate and lipid metabolism, has been more recently studied in the context of cardiovascular pathophysiology. Here, we review the available data on PPARγ ligands as modulator of vascular tone. PPARγ ligands include: thiazolidinediones (used in the treatment of type 2 diabetes mellitus), glitazars (bind and activate both PPARγ and PPARα), and other experimental drugs (still in development) that exploit the chemistry of thiazolidinediones as a scaffold for PPARγ-independent pharmacological properties. In this review, we examine both short (mostly from in vitro data)- and long (mostly from in vivo data)-term effects of PPARγ ligands that extend from PPARγ-independent vascular effects to PPARγ-dependent gene expression. Because endothelium is a master regulator of vascular tone, we have attempted to differentiate between endothelium-dependent and endothelium-independent effects of PPARγ ligands. Based on available data, we conclude that PPARγ ligands appear to influence vascular tone in different experimental paradigms, most often in terms of vasodilatation (potentially increasing blood flow to some tissues). These effects on vascular tone, although potentially beneficial, must be weighed against specific cardiovascular warnings that may apply to some drugs, such as rosiglitazone.

  13. LIBRA: LIgand Binding site Recognition Application.

    Science.gov (United States)

    Hung, Le Viet; Caprari, Silvia; Bizai, Massimiliano; Toti, Daniele; Polticelli, Fabio

    2015-12-15

    In recent years, structural genomics and ab initio molecular modeling activities are leading to the availability of a large number of structural models of proteins whose biochemical function is not known. The aim of this study was the development of a novel software tool that, given a protein's structural model, predicts the presence and identity of active sites and/or ligand binding sites. The algorithm implemented by ligand binding site recognition application (LIBRA) is based on a graph theory approach to find the largest subset of similar residues between an input protein and a collection of known functional sites. The algorithm makes use of two predefined databases for active sites and ligand binding sites, respectively, derived from the Catalytic Site Atlas and the Protein Data Bank. Tests indicate that LIBRA is able to identify the correct binding/active site in 90% of the cases analyzed, 90% of which feature the identified site as ranking first. As far as ligand binding site recognition is concerned, LIBRA outperforms other structure-based ligand binding sites detection tools with which it has been compared. The application, developed in Java SE 7 with a Swing GUI embedding a JMol applet, can be run on any OS equipped with a suitable Java Virtual Machine (JVM), and is available at the following URL: http://www.computationalbiology.it/software/LIBRAv1.zip. © The Author 2015. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com.

  14. Palladium(II) complexes supported by a bidentate bis(secondary)phosphine linked by pyridine

    KAUST Repository

    Winston, Matthew S.; Bercaw, John E.

    2014-01-01

    A series of complexes of the type (PNP-H2)PdX2 (X=Cl, Br, I) have been synthesized, where PNP-H2 is a bis(secondary)phosphine ligand linked by a pyridine, 2,6-(2'-(Ph(H)P)(C6H4))2(C5H3N). Due to chirality at phosphorus, the parent ligand exists as a

  15. Ligand identification using electron-density map correlations

    International Nuclear Information System (INIS)

    Terwilliger, Thomas C.; Adams, Paul D.; Moriarty, Nigel W.; Cohn, Judith D.

    2007-01-01

    An automated ligand-fitting procedure is applied to (F o − F c )exp(iϕ c ) difference density for 200 commonly found ligands from macromolecular structures in the Protein Data Bank to identify ligands from density maps. A procedure for the identification of ligands bound in crystal structures of macromolecules is described. Two characteristics of the density corresponding to a ligand are used in the identification procedure. One is the correlation of the ligand density with each of a set of test ligands after optimization of the fit of that ligand to the density. The other is the correlation of a fingerprint of the density with the fingerprint of model density for each possible ligand. The fingerprints consist of an ordered list of correlations of each the test ligands with the density. The two characteristics are scored using a Z-score approach in which the correlations are normalized to the mean and standard deviation of correlations found for a variety of mismatched ligand-density pairs, so that the Z scores are related to the probability of observing a particular value of the correlation by chance. The procedure was tested with a set of 200 of the most commonly found ligands in the Protein Data Bank, collectively representing 57% of all ligands in the Protein Data Bank. Using a combination of these two characteristics of ligand density, ranked lists of ligand identifications were made for representative (F o − F c )exp(iϕ c ) difference density from entries in the Protein Data Bank. In 48% of the 200 cases, the correct ligand was at the top of the ranked list of ligands. This approach may be useful in identification of unknown ligands in new macromolecular structures as well as in the identification of which ligands in a mixture have bound to a macromolecule

  16. Effects of a single whole body cryotherapy (-110°C) bout on neuromuscular performance of the elbow flexors during isokinetic exercise.

    Science.gov (United States)

    Ferreira-Junior, J B; Vieira, C A; Soares, S R S; Guedes, R; Rocha Junior, V A; Simoes, H G; Brown, L E; Bottaro, M

    2014-12-01

    It has been demonstrated that body cooling may decrease neuromuscular performance. However, the effect of a single session of whole body cryotherapy (-110°C) on neuromuscular performance has not been well documented. Thus, the aim of this study was to evaluate the effects of a single exposure of WBC on elbow flexor neuromuscular performance. Thirteen physically active, healthy young men (age=27.9±4.2 years, mass=79.4±9.7 kg, height=176.7±5.2 cm) were randomly exposed to 2 different experimental conditions separated by a minimum of 72 h: 1) whole body cryotherapy- 3 min at -110°C; 2) control- 3 min at 21°C. All subjects were tested for maximal isokinetic elbow flexion at 60°.s(-1) 30 min before and 10 min after each condition. There were no significant differences in peak torque, average power, total work or muscle activity between conditions. Peak torque was lower at post-test compared to pre-test in both conditions (F=6.58, p=0.025). However, there were no differences between pre-test and post-test for any other variables. These results indicate that strength specialists, athletic trainers and physical therapists might utilize whole body cryotherapy before training or rehabilitation without compromising neuromuscular performance of the elbow flexors. © Georg Thieme Verlag KG Stuttgart · New York.

  17. Ligand sphere conversions in terminal carbide complexes

    DEFF Research Database (Denmark)

    Morsing, Thorbjørn Juul; Reinholdt, Anders; Sauer, Stephan P. A.

    2016-01-01

    Metathesis is introduced as a preparative route to terminal carbide complexes. The chloride ligands of the terminal carbide complex [RuC(Cl)2(PCy3)2] (RuC) can be exchanged, paving the way for a systematic variation of the ligand sphere. A series of substituted complexes, including the first...... example of a cationic terminal carbide complex, [RuC(Cl)(CH3CN)(PCy3)2]+, is described and characterized by NMR, MS, X-ray crystallography, and computational studies. The experimentally observed irregular variation of the carbide 13C chemical shift is shown to be accurately reproduced by DFT, which also...... demonstrates that details of the coordination geometry affect the carbide chemical shift equally as much as variations in the nature of the auxiliary ligands. Furthermore, the kinetics of formation of the sqaure pyramidal dicyano complex, trans-[RuC(CN)2(PCy3)2], from RuC has been examined and the reaction...

  18. Characteristic molecular vibrations of adenosine receptor ligands.

    Science.gov (United States)

    Chee, Hyun Keun; Yang, Jin-San; Joung, Je-Gun; Zhang, Byoung-Tak; Oh, S June

    2015-02-13

    Although the regulation of membrane receptor activation is known to be crucial for molecular signal transduction, the molecular mechanism underlying receptor activation is not fully elucidated. Here we study the physicochemical nature of membrane receptor behavior by investigating the characteristic molecular vibrations of receptor ligands using computational chemistry and informatics methods. By using information gain, t-tests, and support vector machines, we have identified highly informative features of adenosine receptor (AdoR) ligand and corresponding functional amino acid residues such as Asn (6.55) of AdoR that has informative significance and is indispensable for ligand recognition of AdoRs. These findings may provide new perspectives and insights into the fundamental mechanism of class A G protein-coupled receptor activation. Copyright © 2015 Federation of European Biochemical Societies. Published by Elsevier B.V. All rights reserved.

  19. Supramolecular architectures constructed using angular bipyridyl ligands

    International Nuclear Information System (INIS)

    Barnett, Sarah Ann

    2003-01-01

    This work details the synthesis and characterization of a series of coordination frameworks that are formed using bidentate angular N-donor ligands. Pyrimidine was reacted with metal(ll) nitrate salts. Reactions using Cd(NO 3 ) 2 receive particular focus and the analogous reactions using the linear ligand, pyrazine, were studied for comparison. In all cases, two-dimensional coordination networks were prepared. Structural diversity is observed for the Cd(ll) centres including metal-nitrate bridging. In contrast, first row transition metal nitrates form isostructural one-dimensional chains with only the bridging N-donor ligands generating polymeric propagation. The angular ligand, 2,4-bis(4-pyridyl)-1,3,5-triazine (dpt), was reacted with Cd(NO 3 ) 2 and Zn(NO 3 ) 2 . Whereas Zn(NO 3 ) 2 compounds exhibit solvent mediated polymorphism, a range of structures were obtained for the reactions with Cd(NO 3 ) 2 , including the first example of a doubly parallel interpenetrated 4.8 2 net. 4,7-phenanthroline, was reacted with various metal(ll) nitrates as well as cobalt(ll) and copper(ll) halides. The ability of 4,7-phenanthroline to act as both a N-donor ligand and a hydrogen bond acceptor has been discussed. Reactions of CuSCN with pyrimidine yield an unusual three-dimensional structure in which polymeric propagation is not a result of ligand bridging. The reaction of CuSCN with dpt yielded structural supramolecular isomers. (author)

  20. Strong Ligand-Protein Interactions Derived from Diffuse Ligand Interactions with Loose Binding Sites.

    Science.gov (United States)

    Marsh, Lorraine

    2015-01-01

    Many systems in biology rely on binding of ligands to target proteins in a single high-affinity conformation with a favorable ΔG. Alternatively, interactions of ligands with protein regions that allow diffuse binding, distributed over multiple sites and conformations, can exhibit favorable ΔG because of their higher entropy. Diffuse binding may be biologically important for multidrug transporters and carrier proteins. A fine-grained computational method for numerical integration of total binding ΔG arising from diffuse regional interaction of a ligand in multiple conformations using a Markov Chain Monte Carlo (MCMC) approach is presented. This method yields a metric that quantifies the influence on overall ligand affinity of ligand binding to multiple, distinct sites within a protein binding region. This metric is essentially a measure of dispersion in equilibrium ligand binding and depends on both the number of potential sites of interaction and the distribution of their individual predicted affinities. Analysis of test cases indicates that, for some ligand/protein pairs involving transporters and carrier proteins, diffuse binding contributes greatly to total affinity, whereas in other cases the influence is modest. This approach may be useful for studying situations where "nonspecific" interactions contribute to biological function.

  1. No Differences Between Alter G-Trainer and Active and Passive Recovery Strategies on Isokinetic Strength, Systemic Oxidative Stress and Perceived Muscle Soreness After Exercise-Induced Muscle Damage.

    Science.gov (United States)

    Cooke, Matthew B; Nix, Carrie M; Greenwood, Lori D; Greenwood, Mike C

    2018-03-01

    Cooke, MB, Nix, C, Greenwood, L, and Greenwood, M. No Differences Between Alter G-Trainer and Active and Passive Recovery Strategies on Isokinetic Strength, Systemic Oxidative Stress and Perceived Muscle Soreness After Exercise-Induced Muscle Damage. J Strength Cond Res 32(3): 736-747, 2018-The incidence of muscle injuries is prevalent in elite sport athletes and weekend warriors and strategies that safely and effectively hasten recovery are highly desirable. The purpose of this study was to examine the differences between 3 recovery methods after eliciting muscle damage in recreationally active men relative to maximal isokinetic contractions, perceived muscle soreness, and psychological mood states. Twenty-five recreationally active men (22.15 ± 3.53 years, 75.75 ± 11.91 kg, 180.52 ± 7.3 cm) were randomly matched by V[Combining Dot Above]O2 peak (53.86 ± 6.65 ml·kg·min) and assigned to one of 3 recovery methods: anti-gravity treadmill (G-Trainer) (N = 8), conventional treadmill (N = 8) or static stretching (N = 9). Recovery methods were performed 30 minutes, 24, 48, and 72 hours after a 45-minute downhill run. Following eccentrically biased running, no significant differences were noted in isokinetic knee flexion and extension peak torque, systemic markers of muscle damage, oxidative stress and lipid peroxidation such as serum creatine kinase (CK), superoxide dismutase (SOD), and malondialdehyde (MDA), respectively, and subjective ratings of perceived muscle soreness between recovery methods. The G-Trainer group did however display a higher mood state as indicated by the Profile of Mood State global scores at 24 hours postexercise when compared to the conventional treadmill recovery group (p = 0.035). The improved mood state after the use of the anti-gravity treadmill may provide clinical relevance to other populations.

  2. ISOKINETIC COMPARISON OF THE ROTATOR CUFF BETWEEN WATERPOLO AND TENNIS PLAYERS/ COMPARAREA ISOKINETICĂ A COIFULUI ROTATORILOR ÎNTRE JUCĂTORII DE POLLO ŞI CEI DE TENIS

    Directory of Open Access Journals (Sweden)

    Linde FJ

    Full Text Available Isokinetic evaluation is an objective method that allows rapid and reliable comparison of the relationship between the muscle groups of the rotator cuff, during dynamic exercise. At shoulder level, balance between the rotator cuff muscle groups is essential for keeping joint stability. The purpose of this study is to detect significant differences in muscular performance strength values of the muscles of the rotator cuff by isokinetic tests, in two overhead sport specialities: water polo and tennis. Comparison could be realized analyzing various parameters derivate of the test. Material and methods. We undertook an isokinetic study in a group of 36 high-level athletes: 30 water polo players (12 women and 18 men and 6 tennis players (2 women and 4 men. The parameters analyzed were: peak torque (PT, maximal repetition work (MRW, muscle asymmetry between dominant and no dominant shoulder, and ratio between external and internal rotators. Results. For all tested values of PT, the dominant limb has always been stronger than the no dominant in both sports, but differences in tennis players were much higher in favor of the dominant than water polo players with specific reference to IR. With regard to MRW, water polo players had values higher than tennis players in ER of both sides, but the IR of the dominant limb is greater in tennis players. Conclusions. In water polo players, due to the environment in which specific work is developed and the symmetrical content of simming, the ratios in both extremities were very symmetrical (related to PT; in tennis players, the dominant limb had more normal ratio values but this doesn’t happen in the no dominant possibly because it comes into play shortly.

  3. Interaction of calreticulin with CD40 ligand, TRAIL and Fas ligand

    DEFF Research Database (Denmark)

    Duus, K; Pagh, R T; Holmskov, U

    2007-01-01

    is utilized by many other functionally diverse molecules and in this work the interaction of calreticulin with C1q and structurally similar molecules was investigated. In addition to C1q and MBL, CD40 ligand (CD40L), tumour necrosis factor-related apoptosis-inducing ligand (TRAIL) and Fas ligand (FasL) were...... found to bind calreticulin strongly. A low level or no binding was observed for adiponectin, tumour necrosis factor-alpha (TNF-alpha), CD30L, surfactant protein-A and -D and collagen VIII. The interaction with calreticulin required a conformational change in CD40L, TRAIL and FasL and showed the same...

  4. Ligand Exchange Kinetics of Environmentally Relevant Metals

    Energy Technology Data Exchange (ETDEWEB)

    Panasci, Adele Frances [Univ. of California, Davis, CA (United States)

    2014-07-15

    The interactions of ground water with minerals and contaminants are of broad interest for geochemists but are not well understood. Experiments on the molecular scale can determine reaction parameters (i.e. rates of ligand exchange, activation entropy, activation entropy, and activation volume) that can be used in computations to gain insight into reactions that occur in natural groundwaters. Experiments to determine the rate of isotopic ligand exchange for three environmentally relevant metals, rhodium (Rh), iron (Fe), and neptunium (Np), are described. Many environmental transformations of metals (e.g. reduction) in soil occur at trivalent centers, Fe(III) in particular. Contaminant ions absorb to mineral surfaces via ligand exchange, and the reversal of this reaction can be dangerous, releasing contaminants into the environment. Ferric iron is difficult to study spectroscopically because most of its complexes are paramagnetic and are generally reactive toward ligand exchange; therefore, Rh(III), which is diamagnetic and less reactive, was used to study substitution reactions that are analogous to those that occur on mineral oxide surfaces. Studies on both Np(V) and Np(VI) are important in their own right, as 237Np is a radioactive transuranic element with a half-life of 2 million years.

  5. Ligand iron catalysts for selective hydrogenation

    Science.gov (United States)

    Casey, Charles P.; Guan, Hairong

    2010-11-16

    Disclosed are iron ligand catalysts for selective hydrogenation of aldehydes, ketones and imines. A catalyst such as dicarbonyl iron hydride hydroxycyclopentadiene) complex uses the OH on the five member ring and hydrogen linked to the iron to facilitate hydrogenation reactions, particularly in the presence of hydrogen gas.

  6. Programmed Death-Ligand 1 Immunohistochemistry Testing

    DEFF Research Database (Denmark)

    Büttner, Reinhard; Gosney, John R; Skov, Birgit Guldhammer

    2017-01-01

    Purpose Three programmed death-1/programmed death-ligand 1 (PD-L1) inhibitors are currently approved for treatment of non-small-cell lung cancer (NSCLC). Treatment with pembrolizumab in NSCLC requires PD-L1 immunohistochemistry (IHC) testing. Nivolumab and atezolizumab are approved without PD-L1...

  7. Versatile phosphite ligands based on silsesquioxane backbones

    NARCIS (Netherlands)

    van der Vlugt, JI; Ackerstaff, J; Dijkstra, TW; Mills, AM; Kooijman, H; Spek, AL; Meetsma, A; Abbenhuis, HCL; Vogt, D

    Silsesquioxanes are employed as ligand backbones for the synthesis of novel phosphite compounds with 3,3'-5,5'-tetrakis(tert-butyl)-2,2'-di-oxa-1,1'-biphenyl substituents. Both mono- and bidentate phosphites are prepared in good yields. Two types of silsesquioxanes are employed as starting

  8. Ammonia formation by metal-ligand cooperative hydrogenolysis of a nitrido ligand

    Science.gov (United States)

    Askevold, Bjorn; Nieto, Jorge Torres; Tussupbayev, Samat; Diefenbach, Martin; Herdtweck, Eberhardt; Holthausen, Max C.; Schneider, Sven

    2011-07-01

    Bioinspired hydrogenation of N2 to ammonia at ambient conditions by stepwise nitrogen protonation/reduction with metal complexes in solution has experienced remarkable progress. In contrast, the highly desirable direct hydrogenation with H2 remains difficult. In analogy to the heterogeneously catalysed Haber-Bosch process, such a reaction is conceivable via metal-centred N2 splitting and unprecedented hydrogenolysis of the nitrido ligands to ammonia. We report the synthesis of a ruthenium(IV) nitrido complex. The high nucleophilicity of the nitrido ligand is demonstrated by unusual N-C coupling with π-acidic CO. Furthermore, the terminal nitrido ligand undergoes facile hydrogenolysis with H2 at ambient conditions to produce ammonia in high yield. Kinetic and quantum chemical examinations of this reaction suggest cooperative behaviour of a phosphorus-nitrogen-phosphorus pincer ligand in rate-determining heterolytic hydrogen splitting.

  9. Dynamic ligand-based pharmacophore modeling and virtual ...

    Indian Academy of Sciences (India)

    Five ligand-based pharmacophore models were generated from 40 different .... the Phase module of the Schrodinger program.35 Each model consisted of six types of ... ligand preparation included the OPLS_2005 force field and to retain the ...

  10. Substrate coated with receptor and labelled ligand for assays

    International Nuclear Information System (INIS)

    1980-01-01

    Improvements in the procedures for assaying ligands are described. The assay consists of a polystyrene tube on which receptors are present for both the ligand to be assayed and a radioactively labelled form of the ligand. The receptors on the bottom portion of the tube are also coated with labelled ligands, thus eliminating the necessity for separate addition of the labelled ligand and sample during an assay. Examples of ligands to which this method is applicable include polypeptides, nucleotides, nucleosides and proteins. Specific examples are given in which the ligand to be assayed is digoxin, the labelled form of the ligand is 3-0-succinyl digoxyigenin tyrosine ( 125 I) and the receptor is digoxin antibody. (U.K.)

  11. Role of ligand-ligand vs. core-core interactions in gold nanoclusters.

    Science.gov (United States)

    Milowska, Karolina Z; Stolarczyk, Jacek K

    2016-05-14

    The controlled assembly of ligand-coated gold nanoclusters (NCs) into larger structures paves the way for new applications ranging from electronics to nanomedicine. Here, we demonstrate through rigorous density functional theory (DFT) calculations employing novel functionals accounting for van der Waals forces that the ligand-ligand interactions determine whether stable assemblies can be formed. The study of NCs with different core sizes, symmetry forms, ligand lengths, mutual crystal orientations, and in the presence of a solvent suggests that core-to-core van der Waals interactions play a lesser role in the assembly. The dominant interactions originate from combination of steric effects, augmented by ligand bundling on NC facets, and related to them changes in electronic properties induced by neighbouring NCs. We also show that, in contrast to standard colloidal theory approach, DFT correctly reproduces the surprising experimental trends in the strength of the inter-particle interaction observed when varying the length of the ligands. The results underpin the importance of understanding NC interactions in designing gold NCs for a specific function.

  12. AutoSite: an automated approach for pseudo-ligands prediction—from ligand-binding sites identification to predicting key ligand atoms

    Science.gov (United States)

    Ravindranath, Pradeep Anand; Sanner, Michel F.

    2016-01-01

    Motivation: The identification of ligand-binding sites from a protein structure facilitates computational drug design and optimization, and protein function assignment. We introduce AutoSite: an efficient software tool for identifying ligand-binding sites and predicting pseudo ligand corresponding to each binding site identified. Binding sites are reported as clusters of 3D points called fills in which every point is labelled as hydrophobic or as hydrogen bond donor or acceptor. From these fills AutoSite derives feature points: a set of putative positions of hydrophobic-, and hydrogen-bond forming ligand atoms. Results: We show that AutoSite identifies ligand-binding sites with higher accuracy than other leading methods, and produces fills that better matches the ligand shape and properties, than the fills obtained with a software program with similar capabilities, AutoLigand. In addition, we demonstrate that for the Astex Diverse Set, the feature points identify 79% of hydrophobic ligand atoms, and 81% and 62% of the hydrogen acceptor and donor hydrogen ligand atoms interacting with the receptor, and predict 81.2% of water molecules mediating interactions between ligand and receptor. Finally, we illustrate potential uses of the predicted feature points in the context of lead optimization in drug discovery projects. Availability and Implementation: http://adfr.scripps.edu/AutoDockFR/autosite.html Contact: sanner@scripps.edu Supplementary information: Supplementary data are available at Bioinformatics online. PMID:27354702

  13. A response calculus for immobilized T cell receptor ligands

    DEFF Research Database (Denmark)

    Andersen, P S; Menné, C; Mariuzza, R A

    2001-01-01

    determine the level of T cell activation. When fitted to T cell responses against purified ligands immobilized on plastic surfaces, the 2D-affinity model adequately simulated changes in cellular activation as a result of varying ligand affinity and ligand density. These observations further demonstrated...

  14. Fullerenes as a new type of ligands for transition metals

    International Nuclear Information System (INIS)

    Sokolov, V.I.

    2007-01-01

    Fullerenes are considered as ligands in transition metal π-complexes. The following aspects are discussed: metals able to form π-complexes with fullerenes (Zr, V, Ta, Mo, W, Re, Ru, etc.); haptic numbers; homo- and hetero ligand complexes; ligand compatibility with fullerenes for different metals, including fullerenes with a disturbed structure of conjugation [ru

  15. New pinene-derived pyridines as bidentate chiral ligands

    Czech Academy of Sciences Publication Activity Database

    Malkov, A. V.; Stewart-Liddon, A.; Teplý, Filip; Kobr, L.; Muir, K. W.; Haigh, D.; Kočovský, P.

    2008-01-01

    Roč. 64, č. 18 (2008), s. 4011-4025 ISSN 0040-4020 Institutional research plan: CEZ:AV0Z40550506 Keywords : chiral ligands * transition metal catalysis * asymmetric catalysis * pyridine ligands * oxazoline ligands Subject RIV: CC - Organic Chemistry Impact factor: 2.897, year: 2008

  16. Tuning Reactivity and Electronic Properties through Ligand Reorganization within a Cerium Heterobimetallic Framework

    Energy Technology Data Exchange (ETDEWEB)

    Robinson, Jerome R.; Gordon, Zachary; Booth, Corwin H.; Carroll, Patrick J.; Walsh, Patrick J.; Schelter, Eric J.

    2014-06-24

    Cerium compounds have played vital roles in organic, inorganic, and materials chemistry due to their reversible redox chemistry between trivalent and tetravalent oxidation states. However, attempts to rationally access molecular cerium complexes in both oxidation states have been frustrated by unpredictable reactivity in cerium(III) oxidation chemistry. Such oxidation reactions are limited by steric saturation at the metal ion, which can result in high energy activation barriers for electron transfer. An alternative approach has been realized using a rare earth/alkali metal/1,1'-BINOLate (REMB) heterobimetallic framework, which uses redox-inactive metals within the secondary coordination sphere to control ligand reorganization. The rational syntheses of functionalized cerium(IV) products and a mechanistic examination of the role of ligand reorganization in cerium(III) oxidation are presented.

  17. The enrichment secondary market

    International Nuclear Information System (INIS)

    Einbund, D.R.

    1986-01-01

    This paper will addresses two topics: the background to the present status of the enrichment secondary market and the future outlook of the secondary market in enrichment services, and the viability of the nuclear fuel brokerage industry. These two topics are inevitably connected, as most secondary market activity, not only in enrichment but also in natural uranium, has traditionally been conducted with the participation of brokers. Therefore, the author interrelates these topics

  18. Quantitative secondary electron detection

    Science.gov (United States)

    Agrawal, Jyoti; Joy, David C.; Nayak, Subuhadarshi

    2018-05-08

    Quantitative Secondary Electron Detection (QSED) using the array of solid state devices (SSD) based electron-counters enable critical dimension metrology measurements in materials such as semiconductors, nanomaterials, and biological samples (FIG. 3). Methods and devices effect a quantitative detection of secondary electrons with the array of solid state detectors comprising a number of solid state detectors. An array senses the number of secondary electrons with a plurality of solid state detectors, counting the number of secondary electrons with a time to digital converter circuit in counter mode.

  19. Sigma-2 receptor ligands QSAR model dataset

    Directory of Open Access Journals (Sweden)

    Antonio Rescifina

    2017-08-01

    Full Text Available The data have been obtained from the Sigma-2 Receptor Selective Ligands Database (S2RSLDB and refined according to the QSAR requirements. These data provide information about a set of 548 Sigma-2 (σ2 receptor ligands selective over Sigma-1 (σ1 receptor. The development of the QSAR model has been undertaken with the use of CORAL software using SMILES, molecular graphs and hybrid descriptors (SMILES and graph together. Data here reported include the regression for σ2 receptor pKi QSAR models. The QSAR model was also employed to predict the σ2 receptor pKi values of the FDA approved drugs that are herewith included.

  20. Metal-ligand cooperative activation of nitriles by a ruthenium complex with a de-aromatized PNN pincer ligand

    NARCIS (Netherlands)

    Eijsink, Linda E; Perdriau, Sébastien C P; de Vries, Johannes G; Otten, Edwin

    2016-01-01

    The pincer complex (PNN)RuH(CO), with a de-aromatized pyridine in the ligand backbone, is shown to react with nitriles in a metal-ligand cooperative manner. This leads to the formation of a series of complexes with new Ru-N(nitrile) and C(ligand)-C(nitrile) bonds. The initial nitrile cycloaddition

  1. Decontamination of Metal Ions in Soil by Supercritical CO{sub 2} Extraction with Catecholamine Ligand

    Energy Technology Data Exchange (ETDEWEB)

    Park, Jihye; Kim, Hakwon; Park, Kwangheon [Kyunghee University, Yongin (Korea, Republic of)

    2015-10-15

    The role of fuel cladding and reactor vessels is to help prevent the leakage of radioactive materials, including the fission products. However, if these shielding materials are damaged by a severe disaster such as the Fukushima Accident, radioactive materials could leak outside of a power plant site. Indeed, after the Fukushima Accident, radioactive materials have been detected in air and water samples. The air and water pollution lead to soil pollution, which is particularly difficult to decontaminate, as soil pollution has several types that vary according to the characteristics of a pollutant or its area. The existing decontamination methods generate a secondary waste owing to use of chemical toxicity solvents. It is also disadvantageous due to the additional cost of handling them. Therefore, new effective decontamination methods that reduce the use of toxicity solvents are necessary. For example, using supercritical CO{sub 2} has been studied as a new decontamination method. This study examines the method of decontaminating metallic ions inside of the soil using supercritical CO{sub 2} and a catecholamine compound. This study examined the effects of extracting metallic ions inside the soil using supercritical CO{sub 2} and catecholamine as the ligand. Based on these results, it is evident that when only the extraction agent was used, there was no extraction effect and that only when the ligand, co-ligand, and additive were used together was there an extraction effect. Following this, the optimal extraction-agent ratio was confirmed using varying amounts of extraction agents. The most effective extraction ratio of ligand to co-ligand was 1:2 in E-9 when 0.3 ml of H{sub 2}O were added.

  2. EGFR Activation by Spatially Restricted Ligands

    Science.gov (United States)

    2006-06-01

    the level of ligand production, that result in human breast cancer. We have integrated genetic and biochemical methods to study (1) the effects of a...and spindle-B encode components of the RAD52 DNA repair pathway and affect meiosis and patterning in Drosophila oogenesis. Genes Dev 12, 2711-2723...findings contained in this report are those of the author(s) and should not be construed as an official Department of the Army position, policy or decision

  3. Selective oxoanion separation using a tripodal ligand

    Energy Technology Data Exchange (ETDEWEB)

    Custelcean, Radu; Moyer, Bruce A.; Rajbanshi, Arbin

    2016-02-16

    The present invention relates to urea-functionalized crystalline capsules self-assembled by sodium or potassium cation coordination and by hydrogen-bonding water bridges to selectively encapsulate tetrahedral divalent oxoanions from highly competitive aqueous alkaline solutions and methods using this system for selective anion separations from industrial solutions. The method involves competitive crystallizations using a tripodal tris(urea) functionalized ligand and, in particular, provides a viable approach to sulfate separation from nuclear wastes.

  4. Targeting Selectins and Their Ligands in Cancer

    Directory of Open Access Journals (Sweden)

    Alessandro eNatoni

    2016-04-01

    Full Text Available Aberrant glycosylation is a hallmark of cancer cells with increased evidence pointing to a role in tumor progression. In particular, aberrant sialylation of glycoproteins and glycolipids have been linked to increased immune cell evasion, drug evasion, drug resistance, tumor invasiveness, and vascular dissemination leading to metastases. Hypersialylation of cancer cells is largely the result of overexpression of sialyltransferases. Humans differentially express twenty different sialyltransferases in a tissue-specific manner, each of which catalyze the attachment of sialic acids via different glycosidic linkages (2-3; 2-6 or 2-8 to the underlying glycan chain. One important mechanism whereby overexpression of sialyltransferases contributes to an enhanced metastatic phenotype is via the generation of selectin ligands. Selectin ligand function requires the expression of sialyl-Lewis X and its structural-isomer sialyl-Lewis A, which are synthesized by the combined action of alpha 1-3-fucosyltransferases, 2-3-sialyltransferases, 1-4-galactosyltranferases, and N-acetyl--glucosaminyltransferases. The α2-3-sialyltransferases ST3Gal4 and ST3Gal6 are critical to the generation of functional E- and P-selectin ligands and overexpression of these sialyltransferases have been linked to increased risk of metastatic disease in solid tumors and poor outcome in multiple myeloma. Thus, targeting selectins and their ligands as well as the enzymes involved in their generation, in particular sialyltransferases, could be beneficial to many cancer patients. Potential strategies include sialyltransferase inhibition and the use of selectin antagonists, such as glycomimetic drugs and antibodies. Here, we review ongoing efforts to optimize the potency and selectivity of sialyltransferase inhibitors, including the potential for targeted delivery approaches, as well as evaluate the potential utility of selectin inhibitors, which are now in early clinical

  5. Secondary acute pneumonias

    International Nuclear Information System (INIS)

    Rozenshtraukh, L.C.; Rybakova, N.I.; Vinner, M.G.

    1987-01-01

    Pathological changes, promoting the development of secondary pneumonias, are investigated. To this group belong: blood circulation disturbance in small circle, bronchial passability disturbance, aspiration of liquids, gases and vapors, infections and purulent processes, intoxications, injuries, operative interference. Roetgenologic symptomatics of each secondary acute pneumonia form is presented in detail

  6. Secondary fuel delivery system

    Science.gov (United States)

    Parker, David M.; Cai, Weidong; Garan, Daniel W.; Harris, Arthur J.

    2010-02-23

    A secondary fuel delivery system for delivering a secondary stream of fuel and/or diluent to a secondary combustion zone located in the transition piece of a combustion engine, downstream of the engine primary combustion region is disclosed. The system includes a manifold formed integral to, and surrounding a portion of, the transition piece, a manifold inlet port, and a collection of injection nozzles. A flowsleeve augments fuel/diluent flow velocity and improves the system cooling effectiveness. Passive cooling elements, including effusion cooling holes located within the transition boundary and thermal-stress-dissipating gaps that resist thermal stress accumulation, provide supplemental heat dissipation in key areas. The system delivers a secondary fuel/diluent mixture to a secondary combustion zone located along the length of the transition piece, while reducing the impact of elevated vibration levels found within the transition piece and avoiding the heat dissipation difficulties often associated with traditional vibration reduction methods.

  7. Secondary and tertiary hyperparathyroidism.

    Science.gov (United States)

    Jamal, Sophie A; Miller, Paul D

    2013-01-01

    We reviewed the etiology and management of secondary and tertiary hyperparathyroidism. Secondary hyperparathyroidism is characterized by an increase in parathyroid hormone (PTH) that is appropriate and in response to a stimulus, most commonly low serum calcium. In secondary hyperparathyroidism, the serum calcium is normal and the PTH level is elevated. Tertiary hyperparathyroidism is characterized by excessive secretion of PTH after longstanding secondary hyperparathyroidism, in which hypercalcemia has ensued. Tertiary hyperparathyroidism typically occurs in men and women with chronic kidney disease usually after kidney transplant. The etiology and treatment of secondary hyperparathyroidism is relatively straightforward whereas data on the management of tertiary hyperparathyroidism is limited to a few small trials with short follow-up. Copyright © 2013 The International Society for Clinical Densitometry. Published by Elsevier Inc. All rights reserved.

  8. Determination of ligand binding modes in weak protein–ligand complexes using sparse NMR data

    Energy Technology Data Exchange (ETDEWEB)

    Mohanty, Biswaranjan; Williams, Martin L.; Doak, Bradley C.; Vazirani, Mansha; Ilyichova, Olga [Monash University, Medicinal Chemistry, Monash Institute of Pharmaceutical Sciences (Australia); Wang, Geqing [La Trobe University, La Trobe Institute for Molecular Bioscience (Australia); Bermel, Wolfgang [Bruker Biospin GmbH (Germany); Simpson, Jamie S.; Chalmers, David K. [Monash University, Medicinal Chemistry, Monash Institute of Pharmaceutical Sciences (Australia); King, Glenn F. [The University of Queensland, Institute for Molecular Bioscience (Australia); Mobli, Mehdi, E-mail: m.mobli@uq.edu.au [The University of Queensland, Centre for Advanced Imaging (Australia); Scanlon, Martin J., E-mail: martin.scanlon@monash.edu [Monash University, Medicinal Chemistry, Monash Institute of Pharmaceutical Sciences (Australia)

    2016-11-15

    We describe a general approach to determine the binding pose of small molecules in weakly bound protein–ligand complexes by deriving distance constraints between the ligand and methyl groups from all methyl-containing residues of the protein. We demonstrate that using a single sample, which can be prepared without the use of expensive precursors, it is possible to generate high-resolution data rapidly and obtain the resonance assignments of Ile, Leu, Val, Ala and Thr methyl groups using triple resonance scalar correlation data. The same sample may be used to obtain Met {sup ε}CH{sub 3} assignments using NOESY-based methods, although the superior sensitivity of NOESY using [U-{sup 13}C,{sup 15}N]-labeled protein makes the use of this second sample more efficient. We describe a structural model for a weakly binding ligand bound to its target protein, DsbA, derived from intermolecular methyl-to-ligand nuclear Overhauser enhancements, and demonstrate that the ability to assign all methyl resonances in the spectrum is essential to derive an accurate model of the structure. Once the methyl assignments have been obtained, this approach provides a rapid means to generate structural models for weakly bound protein–ligand complexes. Such weak complexes are often found at the beginning of programs of fragment based drug design and can be challenging to characterize using X-ray crystallography.

  9. Manipulative interplay of two adozelesin molecules with d(ATTAAT)₂achieving ligand-stacked Watson-Crick and Hoogsteen base-paired duplex adducts.

    Science.gov (United States)

    Hopton, Suzanne R; Thompson, Andrew S

    2011-05-17

    Previous structural studies of the cyclopropapyrroloindole (CPI) antitumor antibiotics have shown that these ligands bind covalently edge-on into the minor groove of double-stranded DNA. Reversible covalent modification of the DNA via N3 of adenine occurs in a sequence-specific fashion. Early nuclear magnetic resonance and molecular modeling studies with both mono- and bis-alkylating ligands indicated that the ligands fit tightly within the minor groove, causing little distortion of the helix. In this study, we propose a new binding model for several of the CPI-based analogues, in which the aromatic secondary rings form π-stacked complexes within the minor groove. One of the adducts, formed with adozelesin and the d(ATTAAT)(2) sequence, also demonstrates the ability of these ligands to manipulate the DNA of the binding site, resulting in a Hoogsteen base-paired adduct. Although this type of base pairing has been previously observed with the bisfunctional CPI analogue bizelesin, this is the first time that such an observation has been made with a monoalkylating nondimeric analogue. Together, these results provide a new model for the design of CPI-based antitumor antibiotics, which also has a significant bearing on other structurally related and structurally unrelated minor groove-binding ligands. They indicate the dynamic nature of ligand-DNA interactions, demonstrating both DNA conformational flexibility and the ability of two DNA-bound ligands to interact to form stable covalent modified complexes.

  10. Fibronectin- and collagen-mimetic ligands regulate bone marrow stromal cell chondrogenesis in three-dimensional hydrogels

    Directory of Open Access Journals (Sweden)

    JT Connelly

    2011-09-01

    Full Text Available Modification of tissue engineering scaffolds with bioactive molecules is a potential strategy for modulating cell behavior and guiding tissue regeneration. While adhesion to RGD peptides has been shown to inhibit in vitro chondrogenesis, the effects of extracellular matrix (ECM-mimetic ligands with complex secondary and tertiary structures are unknown. This study aimed to determine whether collagen- and fibronectin-mimetic ligands would retain biologic functionality in three-dimensional (3D hydrogels, whether different ECM-mimetic ligands differentially influence in vitro chondrogenesis, and if effects of ligands on differentiation depend on soluble biochemical stimuli. A linear RGD peptide, a recombinant fibronectin fragment containing the seven to ten Type III repeats (FnIII7-10 and a triple helical, collagen mimetic peptide with the GFOGER motif were covalently coupled to agarose gels using the sulfo-SANPAH crosslinker, and bone marrow stromal cells (BMSCs were cultured within the 3D hydrogels. The ligands retained biologic functionality within the agarose gels and promoted density-dependent BMSC spreading. Interactions with all adhesive ligands inhibited stimulation by chondrogenic factors of collagen Type II and aggrecan mRNA levels and deposition of sulfated glycosaminoglycans. In medium containing fetal bovine serum, interactions with the GFOGER peptide enhanced mRNA expression of the osteogenic gene osteocalcin whereas FnIII7-10 inhibited osteocalcin expression. In conclusion, modification of agarose hydrogels with ECM-mimetic ligands can influence the differentiation of BMSCs in a manner that depends strongly on the presence and nature of soluble biochemical stimuli.

  11. Mesoporous Silica-Supported Sulfonyldiamine Ligand for Microwave-Assisted Transfer Hydrogenation

    Directory of Open Access Journals (Sweden)

    Shaheen M. Sarkar

    2015-01-01

    Full Text Available N-Sulfonyl-1,2-diamine ligands, derived from 1,2-diaminocyclohexane and 1,2-diaminopropane, were immobilized onto mesoporous SBA-15 silica. The SBA-15-supported sulfonyldiamine-Ru complex was prepared in situ under microwave heating at 60 W for 3 min. The prepared sulfonyldiamine-Ru complex was used as an efficient catalyst for the transfer hydrogenation of ketones to the corresponding secondary alcohols. The heterogeneous complex showed extremely high catalytic activity with 99% conversion rate under microwave heating condition. The complexes were regenerated by simple filtration and reused two times without significant loss of activity.

  12. ProBiS-ligands: a web server for prediction of ligands by examination of protein binding sites.

    Science.gov (United States)

    Konc, Janez; Janežič, Dušanka

    2014-07-01

    The ProBiS-ligands web server predicts binding of ligands to a protein structure. Starting with a protein structure or binding site, ProBiS-ligands first identifies template proteins in the Protein Data Bank that share similar binding sites. Based on the superimpositions of the query protein and the similar binding sites found, the server then transposes the ligand structures from those sites to the query protein. Such ligand prediction supports many activities, e.g. drug repurposing. The ProBiS-ligands web server, an extension of the ProBiS web server, is open and free to all users at http://probis.cmm.ki.si/ligands. © The Author(s) 2014. Published by Oxford University Press on behalf of Nucleic Acids Research.

  13. Transition metal complexes bearing NHC ligands substituted with secondary polyfluoroalkyl groups

    Czech Academy of Sciences Publication Activity Database

    Kolaříková, V.; Šimůnek, O.; Rybáčková, M.; Cvačka, Josef; Březinová, Anna; Kvíčala, J.

    2015-01-01

    Roč. 44, č. 45 (2015), s. 19663-19673 ISSN 1477-9226 Institutional support: RVO:61388963 Keywords : complexes * catalysis * Suzuki-Miyaura coupling Subject RIV: CA - Inorganic Chemistry Impact factor: 4.177, year: 2015

  14. Ruphus-mediated Suzuki cross-coupling of secondary alkyl trifluoroborates

    NARCIS (Netherlands)

    Hoogenband, van den A.; Lange, J.H.M.; Terpstra, J.W.; Koch, M.; Visser, G.M.; Visser, de M.; Korstanje, T.J.; Jastrzebski, J.T.B.H.

    2008-01-01

    A Ruphos-mediated Suzuki cross-coupling between (hetero)aryl bromides and secondary alkyltrifluoroborates is described using palladium catalysis. The Ruphos ligand showed superior properties as compared to S-Phos in this type of reaction. This method constitutes a valuable extension to current

  15. Spectrophotometric method for determination of bifunctional macrocyclic ligands in macrocyclic ligand-protein conjugates

    International Nuclear Information System (INIS)

    Dadachova, E.; Chappell, L.L.; Brechbiel, M.W.

    1999-01-01

    A simple spectrophotometric assay for determination of bifunctional polyazacarboxylate-macrocyclic ligands of different sizes that are conjugated to proteins has been developed for: 12-membered macrocycle DOTA (2-[4-nitrobenzyl]-1, 4, 7, 10-tetraazacyclododecane-N,N',N'',N'''-tetraacetic acid) and analogs, the 15-membered PEPA macrocycle (2-[4-nitrobenzyl]-1,4,7,10,13-pentaazacyclopentadecane-N,N',N'',N''',N'''' -pentaacetic acid), and the large 18-membered macrocycle HEHA (1,4,7,10,13,16-hexaazacyclooctadecane-N,N',N'',N''',N''''-hexaacetic acid). The method is based on titration of the blue-colored 1:1 Pb(II)-Arsenazo III (AAIII) complex with the polyazacarboxylate macrocyclic ligand in the concentration range of 0-2.5 μM, wherein color change occurring upon transchelation of the Pb(II) from the AAIII to the polyazamacrocyclic ligand is monitored at 656 nm. The assay is performed at ambient temperature within 20 min without any interfering interaction between the protein and Pb(II)-AA(III) complex. Thus, this method also provides a ligand-to-protein ratio (L/P ratio) that reflects the effective number of ligands per protein molecule available to radiolabeling. The method is not suitable for 14-membered TETA macrocycle (2-[4-nitrobenzyl]-1, 4, 8, 11-tetraazacyclotetradecane N,N',N'',N'''-tetraacetic acid) because of low stability constant of Pb(II)-TETA complex. The method is rapid, simple and may be customized for other polyazacarboxylate macrocyclic ligands

  16. Ligand cluster-based protein network and ePlatton, a multi-target ligand finder.

    Science.gov (United States)

    Du, Yu; Shi, Tieliu

    2016-01-01

    Small molecules are information carriers that make cells aware of external changes and couple internal metabolic and signalling pathway systems with each other. In some specific physiological status, natural or artificial molecules are used to interact with selective biological targets to activate or inhibit their functions to achieve expected biological and physiological output. Millions of years of evolution have optimized biological processes and pathways and now the endocrine and immune system cannot work properly without some key small molecules. In the past thousands of years, the human race has managed to find many medicines against diseases by trail-and-error experience. In the recent decades, with the deepening understanding of life and the progress of molecular biology, researchers spare no effort to design molecules targeting one or two key enzymes and receptors related to corresponding diseases. But recent studies in pharmacogenomics have shown that polypharmacology may be necessary for the effects of drugs, which challenge the paradigm, 'one drug, one target, one disease'. Nowadays, cheminformatics and structural biology can help us reasonably take advantage of the polypharmacology to design next-generation promiscuous drugs and drug combination therapies. 234,591 protein-ligand interactions were extracted from ChEMBL. By the 2D structure similarity, 13,769 ligand emerged from 156,151 distinct ligands which were recognized by 1477 proteins. Ligand cluster- and sequence-based protein networks (LCBN, SBN) were constructed, compared and analysed. For assisting compound designing, exploring polypharmacology and finding possible drug combination, we integrated the pathway, disease, drug adverse reaction and the relationship of targets and ligand clusters into the web platform, ePlatton, which is available at http://www.megabionet.org/eplatton. Although there were some disagreements between the LCBN and SBN, communities in both networks were largely the same

  17. Teaching secondary mathematics

    CERN Document Server

    Rock, David

    2013-01-01

    Solidly grounded in up-to-date research, theory and technology,?Teaching Secondary Mathematics?is a practical, student-friendly, and popular text for secondary mathematics methods courses. It provides clear and useful approaches for mathematics teachers, and shows how concepts typically found in a secondary mathematics curriculum can be taught in a positive and encouraging way. The thoroughly revised fourth edition combines this pragmatic approach with truly innovative and integrated technology content throughout. Synthesized content between the book and comprehensive companion websi

  18. Efeitos de diferentes intervalos de recuperação no desempenho muscular isocinético em idosos Effects of different rest intervals on isokinetic muscle performance among older adults

    Directory of Open Access Journals (Sweden)

    C Ernesto

    2009-02-01

    Full Text Available OBJETIVO: Comparar os efeitos de diferentes intervalos de recuperação (IR entre séries de contração isocinética no desempenho muscular em idosos. MÉTODOS: Vinte idosos voluntários (66,9±3,9 anos, 76,1±13,4kg, 169±5,2cm foram submetidos a três sessões de exercício resistido isocinético unilateral da musculatura extensora do joelho com diferentes IR (1 minuto, 2 minutos, e 3 minutos na velocidade de 60°•s-1. Cada sessão consistia em três séries de 10 repetições durante as quais foram avaliados o pico de torque (PT, trabalho total (TT e índice de fadiga (IF. ANOVA fatorial para medidas repetidas, com a análise de Post hoc por Bonferroni, foi utilizada para identificar possíveis diferenças entre os IR. O nível de significância estatístico utilizado foi de p0,05. Apesar de ter sido observado menor desempenho muscular na 3ª série em todos os IR, maiores quedas no PT, TT e IF foram observadas quando adotado o IR de 1minuto (pOBJECTIVE: To compare the effects of different rest intervals (RI between sets of isokinetic contractions on muscle performance in older adults. METHODS: Twenty older participants (66.9±3.9 years; 76.1±13.4kg; 169±5.2cm underwent three sessions of unilateral isokinetic training for the knee extensor muscles, with different RI (1 minute, 2 minutes and 3 minutes at an angular velocity of 60°•s-1. Each session consisted of three sets of 10 repetitions, during which the peak torque (PT, total work (TW and fatigue index (FI were evaluated. Factorial ANOVA for repeated measurements, with Bonferroni post-hoc analysis, was used to identify possible differences between the RI. The statistical significance level was set at p0.05. Although muscle performance was lower during the third sets with all RI, the greatest decreases in PT, TW and FI occurred with the 1 minute RI (p<0.05. CONCLUSIONS: The results showed that the RI variable has an important influence on isokinetic muscle performance in older

  19. Towards ligand docking including explicit interface water molecules.

    Directory of Open Access Journals (Sweden)

    Gordon Lemmon

    Full Text Available Small molecule docking predicts the interaction of a small molecule ligand with a protein at atomic-detail accuracy including position and conformation the ligand but also conformational changes of the protein upon ligand binding. While successful in the majority of cases, docking algorithms including RosettaLigand fail in some cases to predict the correct protein/ligand complex structure. In this study we show that simultaneous docking of explicit interface water molecules greatly improves Rosetta's ability to distinguish correct from incorrect ligand poses. This result holds true for both protein-centric water docking wherein waters are located relative to the protein binding site and ligand-centric water docking wherein waters move with the ligand during docking. Protein-centric docking is used to model 99 HIV-1 protease/protease inhibitor structures. We find protease inhibitor placement improving at a ratio of 9:1 when one critical interface water molecule is included in the docking simulation. Ligand-centric docking is applied to 341 structures from the CSAR benchmark of diverse protein/ligand complexes [1]. Across this diverse dataset we see up to 56% recovery of failed docking studies, when waters are included in the docking simulation.

  20. Secondary amenorrhea (image)

    Science.gov (United States)

    Secondary amenorrhea is the cessation of menstrual flow for a period of 6 months or more in the absence ... as anxiety can be the root cause of amenorrhea. Treatment can range from behavior modification for excessive ...

  1. Towards secondary fingerprint classification

    CSIR Research Space (South Africa)

    Msiza, IS

    2011-07-01

    Full Text Available an accuracy figure of 76.8%. This small difference between the two figures is indicative of the validity of the proposed secondary classification module. Keywords?fingerprint core; fingerprint delta; primary classifi- cation; secondary classification I..., namely, the fingerprint core and the fingerprint delta. Forensically, a fingerprint core is defined as the innermost turning point where the fingerprint ridges form a loop, while the fingerprint delta is defined as the point where these ridges form a...

  2. Secondary Fire Analysis.

    Science.gov (United States)

    1981-09-01

    Megaton Weapons and Secondary Ignition There are very few well documented data on fires initiated by physical damage (i.e., secondary ignitions). Those data...where significant physical damage to buildings and/or contents can occur. Where this outer bound is located relative to the primary ignition range is...maintenance 7.9 Busline facilities, including shops 3.0 Convalescent homes8 3.1 Hospitals 8.0 Radio and television transmitters Collges and universities

  3. Fc-Binding Ligands of Immunoglobulin G: An Overview of High Affinity Proteins and Peptides

    Directory of Open Access Journals (Sweden)

    Weonu Choe

    2016-12-01

    Full Text Available The rapidly increasing application of antibodies has inspired the development of several novel methods to isolate and target antibodies using smart biomaterials that mimic the binding of Fc-receptors to antibodies. The Fc-binding domain of antibodies is the primary binding site for e.g., effector proteins and secondary antibodies, whereas antigens bind to the Fab region. Protein A, G, and L, surface proteins expressed by pathogenic bacteria, are well known to bind immunoglobulin and have been widely exploited in antibody purification strategies. Several difficulties are encountered when bacterial proteins are used in antibody research and application. One of the major obstacles hampering the use of bacterial proteins is sample contamination with trace amounts of these proteins, which can invoke an immune response in the host. Many research groups actively develop synthetic ligands that are able to selectively and strongly bind to antibodies. Among the reported ligands, peptides that bind to the Fc-domain of antibodies are attractive tools in antibody research. Besides their use as high affinity ligands in antibody purification chromatography, Fc-binding peptides are applied e.g., to localize antibodies on nanomaterials and to increase the half-life of proteins in serum. In this review, recent developments of Fc-binding peptides are presented and their binding characteristics and diverse applications are discussed.

  4. Synthesis, characterization and electrochemical investigations of mixed-ligand copper(II)-organic supramolecular frameworks

    Science.gov (United States)

    Singh, Sandeep K.; Srivastava, Ashish Kumar; Srivastava, Krishna; Banerjee, Rahul; Prasad, Jagdish

    2017-11-01

    Two mixed-ligand copper(II)-organic coordination compounds with 5,5‧-dimethyl-2,2‧-bipyridine (5,5‧-Me2bpy) as a primary ligand while aliphatic malonate (Hmal) and aromatic 2-hydroxynicotinate (2-OHNA) as secondary ligands, were synthesized. These complexes are formulated as: [Cu(Hmal)(5,5‧-Me2bpy)(H2O)](ClO4) 1 and [Cu2(2-OHNA)2(5,5‧-Me2bpy)2(NO3)](NO3) 2. These two complexes were structurally characterized by single crystal X-ray diffraction analysis. Characterization was further supported by powder X-ray diffraction analysis, elemental analyses, FT-IR, FAB-MASS and TGA, DSC studies. Cyclic voltammetric and UV-visible spectral studies of these two complexes have also been done. The electrochemical studies of complex 1 in DMSO and DMF have shown that this complex undergoes quasi-reversible diffusion-controlled one-electron transfer reaction without any chemical complication while complex 2 in DMSO undergoes quasi-reversible diffusion-controlled one electron transfer reaction, following EC mechanism. The electrochemical behaviour of complex 2 in DMF is complicated probably due to presence of more than one species in solution phase.

  5. Predicting Nanocrystal Shape through Consideration of Surface-Ligand Interactions

    KAUST Repository

    Bealing, Clive R.

    2012-03-27

    Density functional calculations for the binding energy of oleic acid-based ligands on Pb-rich {100} and {111} facets of PbSe nanocrystals determine the surface energies as a function of ligand coverage. Oleic acid is expected to bind to the nanocrystal surface in the form of lead oleate. The Wulff construction predicts the thermodynamic equilibrium shape of the PbSe nanocrystals. The equilibrium shape is a function of the ligand surface coverage, which can be controlled by changing the concentration of oleic acid during synthesis. The different binding energy of the ligand on the {100} and {111} facets results in different equilibrium ligand coverages on the facets, and a transition in the equilibrium shape from octahedral to cubic is predicted when increasing the ligand concentration during synthesis. © 2012 American Chemical Society.

  6. Prediction of GPCR-Ligand Binding Using Machine Learning Algorithms

    Directory of Open Access Journals (Sweden)

    Sangmin Seo

    2018-01-01

    Full Text Available We propose a novel method that predicts binding of G-protein coupled receptors (GPCRs and ligands. The proposed method uses hub and cycle structures of ligands and amino acid motif sequences of GPCRs, rather than the 3D structure of a receptor or similarity of receptors or ligands. The experimental results show that these new features can be effective in predicting GPCR-ligand binding (average area under the curve [AUC] of 0.944, because they are thought to include hidden properties of good ligand-receptor binding. Using the proposed method, we were able to identify novel ligand-GPCR bindings, some of which are supported by several studies.

  7. Mixed ligand chelates of rare earths in aqueous solution

    International Nuclear Information System (INIS)

    Lakhani, S.U.; Thakur, G.S.; Sangal, S.P.

    1981-01-01

    Mixed ligand chelates of the 1:1 trivalent lanthanoids-EDTA, HEDTA and NTA chelates-1, 2-Dihydroxybenzene (Pyrocatechol) have been investigated at 35degC and 0.2 M ionic strength maintained by NaC10 4 . The formation of mixed ligand chelates has been found in all cases. The formation of mixed ligand chelates with EDTA shows the coordination number of lanthanoids to be eight, while the mixed ligand chelates with HEDTA and NTA shows the coordination number to be seven and six respectively. The stability constants of mixed ligand chelates are smaller than the binary complexes. The order of stability constants with respect to primary ligands follows the order NTA>HEDTA>EDTA. With respect to metal ions the stability constants increases with the decrease in ionic radii such as Gd< Er< Yb. (author)

  8. New ' Bucky- ligands'. Potentially Monoanionic Terdentate Diamino Aryl Pincer Ligands Anchored to C60

    NARCIS (Netherlands)

    Koten, G. van; Meijer, M.D.; Gossage, R.A.; Jastrzebski, J.T.B.H.

    1998-01-01

    Two new methanofullerenes have been prepared by the reaction of C{6}{0} with diazo substituted, potentially monoanionic, terdentate diamino aryl ligands, yielding a mixture of the open valence [5, 6]- and closed valence [6,6]-isomers. Single isomers of the pure [6,6]-methanofullerenes were obtained

  9. LASSO-ligand activity by surface similarity order: a new tool for ligand based virtual screening.

    Science.gov (United States)

    Reid, Darryl; Sadjad, Bashir S; Zsoldos, Zsolt; Simon, Aniko

    2008-01-01

    Virtual Ligand Screening (VLS) has become an integral part of the drug discovery process for many pharmaceutical companies. Ligand similarity searches provide a very powerful method of screening large databases of ligands to identify possible hits. If these hits belong to new chemotypes the method is deemed even more successful. eHiTS LASSO uses a new interacting surface point types (ISPT) molecular descriptor that is generated from the 3D structure of the ligand, but unlike most 3D descriptors it is conformation independent. Combined with a neural network machine learning technique, LASSO screens molecular databases at an ultra fast speed of 1 million structures in under 1 min on a standard PC. The results obtained from eHiTS LASSO trained on relatively small training sets of just 2, 4 or 8 actives are presented using the diverse directory of useful decoys (DUD) dataset. It is shown that over a wide range of receptor families, eHiTS LASSO is consistently able to enrich screened databases and provides scaffold hopping ability.

  10. LASSO—ligand activity by surface similarity order: a new tool for ligand based virtual screening

    Science.gov (United States)

    Reid, Darryl; Sadjad, Bashir S.; Zsoldos, Zsolt; Simon, Aniko

    2008-06-01

    Virtual Ligand Screening (VLS) has become an integral part of the drug discovery process for many pharmaceutical companies. Ligand similarity searches provide a very powerful method of screening large databases of ligands to identify possible hits. If these hits belong to new chemotypes the method is deemed even more successful. eHiTS LASSO uses a new interacting surface point types (ISPT) molecular descriptor that is generated from the 3D structure of the ligand, but unlike most 3D descriptors it is conformation independent. Combined with a neural network machine learning technique, LASSO screens molecular databases at an ultra fast speed of 1 million structures in under 1 min on a standard PC. The results obtained from eHiTS LASSO trained on relatively small training sets of just 2, 4 or 8 actives are presented using the diverse directory of useful decoys (DUD) dataset. It is shown that over a wide range of receptor families, eHiTS LASSO is consistently able to enrich screened databases and provides scaffold hopping ability.

  11. New synthetic routes toward enantiopure nitrogen donor ligands

    OpenAIRE

    Sala, Xavier; Rodríguez, Anna M.; Rodríguez, Montserrat; Romero, Isabel; Parella, Teodor; Zelewsky, Alexander von; Llobet, Antoni; Benet-Buchholz, Jordi

    2008-01-01

    New polypyridylic chiral ligands, having either C₃ or lower symmetry, have been prepared via a de novo construction of the pyridine nucleus by means of Kröhnke methodology in the key step. The chiral moieties of these ligands originate from the monoterpen chiral pool, namely (-)-α-pinene ((-)-14, (-)-15) and (-)-myrtenal ((-)-9, (-)-10). Extension of the above-mentioned asymmetric synthesis procedure to the preparation of enantiopure derivatives of some commonly used polypyridylic ligands has...

  12. Selectivity in ligand recognition of G-quadruplex loops.

    Science.gov (United States)

    Campbell, Nancy H; Patel, Manisha; Tofa, Amina B; Ghosh, Ragina; Parkinson, Gary N; Neidle, Stephen

    2009-03-03

    A series of disubstituted acridine ligands have been cocrystallized with a bimolecular DNA G-quadruplex. The ligands have a range of cyclic amino end groups of varying size. The crystal structures show that the diagonal loop in this quadruplex results in a large cavity for these groups, in contrast to the steric constraints imposed by propeller loops in human telomeric quadruplexes. We conclude that the nature of the loop has a significant influence on ligand selectivity for particular quadruplex folds.

  13. Singular Value Decomposition and Ligand Binding Analysis

    Directory of Open Access Journals (Sweden)

    André Luiz Galo

    2013-01-01

    Full Text Available Singular values decomposition (SVD is one of the most important computations in linear algebra because of its vast application for data analysis. It is particularly useful for resolving problems involving least-squares minimization, the determination of matrix rank, and the solution of certain problems involving Euclidean norms. Such problems arise in the spectral analysis of ligand binding to macromolecule. Here, we present a spectral data analysis method using SVD (SVD analysis and nonlinear fitting to determine the binding characteristics of intercalating drugs to DNA. This methodology reduces noise and identifies distinct spectral species similar to traditional principal component analysis as well as fitting nonlinear binding parameters. We applied SVD analysis to investigate the interaction of actinomycin D and daunomycin with native DNA. This methodology does not require prior knowledge of ligand molar extinction coefficients (free and bound, which potentially limits binding analysis. Data are acquired simply by reconstructing the experimental data and by adjusting the product of deconvoluted matrices and the matrix of model coefficients determined by the Scatchard and McGee and von Hippel equation.

  14. Spectrochemical study on different ligand neodymium complexes

    International Nuclear Information System (INIS)

    Khomenko, V.S.; Lozinskij, M.O.; Fialkov, Yu.A.; Krasovskaya, L.I.; Rasshinina, T.A.; AN Ukrainskoj SSR, Kiev. Inst. Organicheskoj Khimii)

    1986-01-01

    A series of new adducts of neodymium complexes with 1, 1, 1, 5, 5, 5-hexafluoropentadione - 2, 4 and 2-heptafluoropropoxy-1, 1, 1, 2-tetrafluoro-5-phenylpentadione-3, 5: Nd(HFPTFPhPD) 3 x2H 2 O, Nd(HFPTFPhPD) 3 xDipy, Nd(HFPTFPhPD) 3 xPhen, Nd(HFPTFPhPD) 3 xDphen, Nd(HFA) 3 x2H 2 O, Nd(HFA) 3 xDipy, Nd(HFA) 3 xPhen, Nd(HFA) 3 xDphen, have been synthesized. Ways of their fragmentation under electron impact are established. Bond strength of additional ligands with central atom in the complexes studied is evaluated. Data on decomposition mechanisms of bicharged ions have been obtained for the first time. Addition of bis-heterocycles to neodymium three-ligand complexes changes the properties of the complexes - their thermal stability and photochemical stability increase, in certain cases their volatility increases

  15. Novel Somatostatin Receptor Ligands Therapies for Acromegaly

    Directory of Open Access Journals (Sweden)

    Rosa Maria Paragliola

    2018-03-01

    Full Text Available Surgery is considered the treatment of choice in acromegaly, but patients with persistent disease after surgery or in whom surgery cannot be considered require medical therapy. Somatostatin receptor ligands (SRLs octreotide (OCT, lanreotide, and the more recently approved pasireotide, characterized by a broader receptor ligand binding profile, are considered the mainstay in the medical management of acromegaly. However, in the attempt to offer a more efficacious and better tolerated medical approach, recent research has been aimed to override some limitations related to the use of currently approved drugs and novel SRLs therapies, with potential attractive features, have been proposed. These include both new formulation of older molecules and new molecules. Novel OCT formulations are aimed in particular to improve patients’ compliance and to reduce injection discomfort. They include an investigational ready-to-use subcutaneous depot OCT formulation (CAM2029, delivered via prefilled syringes and oral OCT that uses a “transient permeability enhancer” technology, which allows for OCT oral absorption. Another new delivery system is a long-lasting OCT implant (VP-003, which provide stable doses of OCT throughout a period of several months. Finally, a new SRL DG3173 (somatoprim seems to be more selective for GH secretion, suggesting possible advantages in the presence of hyperglycemia or diabetes. How much these innovations will actually be beneficial to acromegaly patients in real clinical practice remains to be seen.

  16. Crystallization of bi-functional ligand protein complexes.

    Science.gov (United States)

    Antoni, Claudia; Vera, Laura; Devel, Laurent; Catalani, Maria Pia; Czarny, Bertrand; Cassar-Lajeunesse, Evelyn; Nuti, Elisa; Rossello, Armando; Dive, Vincent; Stura, Enrico Adriano

    2013-06-01

    Homodimerization is important in signal transduction and can play a crucial role in many other biological systems. To obtaining structural information for the design of molecules able to control the signalization pathways, the proteins involved will have to be crystallized in complex with ligands that induce dimerization. Bi-functional drugs have been generated by linking two ligands together chemically and the relative crystallizability of complexes with mono-functional and bi-functional ligands has been evaluated. There are problems associated with crystallization with such ligands, but overall, the advantages appear to be greater than the drawbacks. The study involves two matrix metalloproteinases, MMP-12 and MMP-9. Using flexible and rigid linkers we show that it is possible to control the crystal packing and that by changing the ligand-enzyme stoichiometric ratio, one can toggle between having one bi-functional ligand binding to two enzymes and having the same ligand bound to each enzyme. The nature of linker and its point of attachment on the ligand can be varied to aid crystallization, and such variations can also provide valuable structural information about the interactions made by the linker with the protein. We report here the crystallization and structure determination of seven ligand-dimerized complexes. These results suggest that the use of bi-functional drugs can be extended beyond the realm of protein dimerization to include all drug design projects. Copyright © 2013 Elsevier Inc. All rights reserved.

  17. Superior serum half life of albumin tagged TNF ligands

    International Nuclear Information System (INIS)

    Mueller, Nicole; Schneider, Britta; Pfizenmaier, Klaus; Wajant, Harald

    2010-01-01

    Due to their immune stimulating and apoptosis inducing properties, ligands of the TNF family attract increasing interest as therapeutic proteins. A general limitation of in vivo applications of recombinant soluble TNF ligands is their notoriously rapid clearance from circulation. To improve the serum half life of the TNF family members TNF, TWEAK and TRAIL, we genetically fused soluble variants of these molecules to human serum albumin (HSA). The serum albumin-TNF ligand fusion proteins were found to be of similar bioactivity as the corresponding HSA-less counterparts. Upon intravenous injection (i.v.), serum half life of HSA-TNF ligand fusion proteins, as determined by ELISA, was around 15 h as compared to approximately 1 h for all of the recombinant control TNF ligands without HSA domain. Moreover, serum samples collected 6 or 24 h after i.v. injection still contained high TNF ligand bioactivity, demonstrating that there is only limited degradation/inactivation of circulating HSA-TNF ligand fusion proteins in vivo. In a xenotransplantation model, significantly less of the HSA-TRAIL fusion protein compared to the respective control TRAIL protein was required to achieve inhibition of tumor growth indicating that the increased half life of HSA-TNF ligand fusion proteins translates into better therapeutic action in vivo. In conclusion, our data suggest that genetic fusion to serum albumin is a powerful and generally applicable mean to improve bioavailability and in vivo activity of TNF ligands.

  18. Spectra of fluorinated rare earth. beta. -diketonates with added ligands

    Energy Technology Data Exchange (ETDEWEB)

    Khomenko, V.S.; Lozinskij, M.O.; Fialkov, Yu.A.; Rasshinina, T.A.; Krasovskaya, L.I. (AN Belorusskoj SSR, Minsk. Inst. Fiziki; AN Ukrainskoj SSR, Kiev. Inst. Organicheskoj Khimii)

    1984-01-01

    Different-ligand rare earth complexes are synthesized. Fluorated ..beta..-diketones, triethylphosphine oxide and trifluoracetic acid are used as active ligands. Mass-spectra of low and high resolution are taken at the energy of ionizing electrons of 70 eV, as well as luminescence spectra of complexes. Fragmentation ways of complexes decomposition under electron shock are studied. A series of changing the bound strength of additional ligands with europium in mixed complexes is determined. It is shown that the introduction of additional ligands can purposefully change physical and chemical properties of complexes.

  19. Implicit ligand theory for relative binding free energies

    Science.gov (United States)

    Nguyen, Trung Hai; Minh, David D. L.

    2018-03-01

    Implicit ligand theory enables noncovalent binding free energies to be calculated based on an exponential average of the binding potential of mean force (BPMF)—the binding free energy between a flexible ligand and rigid receptor—over a precomputed ensemble of receptor configurations. In the original formalism, receptor configurations were drawn from or reweighted to the apo ensemble. Here we show that BPMFs averaged over a holo ensemble yield binding free energies relative to the reference ligand that specifies the ensemble. When using receptor snapshots from an alchemical simulation with a single ligand, the new statistical estimator outperforms the original.

  20. Complexes of groups 3,4, the lanthanides and the actinides containing neutral phophorus donor ligands

    International Nuclear Information System (INIS)

    Fryzuk, M.D.; Haddad, T.S.; Berg, D.J.

    1990-01-01

    Of relevance to this review are complexes of the early transition elements, in particular groups 3 and 4 and the lanthanides and actinides. In this review the authors have attempted to collect all the data up to the end of 1988 for complexed of groups 3 and 4, the lanthanides and the actinides that contain phosphorus donor ligands. The 1989s have seen a renaissance of the use of phosphine donors for the early d elements (groups 3 and 4) and the f elements. Neutral phosphorus donors are defined as primary (PH 2 R), secondary (PH 2 ) or tertiary phosphines (PR 3 ), including complexes of phosphine, PH 3 . Also reviewed are complexes of PF 3 and phosphites, P(OR) 3 . Specifically excluded are phosphido derivates, PR 2 . The ability of a neutral phosphorus donor to bind the metals of groups 3 and 4, the lanthanides and the actinides is now well established. While there are still no examples of lanthanum or actinium phosphine complexes, such derivatives should be accessible at least for lanthanum. series. However, there is no obvious chemical reason to suggest that such derivatives cannot be generated. The phosphine ligands that appear to generate the most stable phosphine-metal interaction are chelating phosphines such as dmpe, trmpe and trimpsi. In addition, the use of the chelate effect in conjunction with a hard ligand such as the amide in - N(SiMe 2 CH 2 PMe 2 ) 2 , or an alkoxide as found in - OC(BU t ) 2 CH 2 PMe 2 , also appears to be effective in anchoring the phosphine donor to the metal. The majority of low oxidation state derivatives of the group 4 elements are stabilized by phosphine donors in contrast with other parts of the transition series where one finds that classic π-acceptor-type ligands such as CO or RNC are utilized. 233 refs

  1. Secondary metabolites from Ganoderma.

    Science.gov (United States)

    Baby, Sabulal; Johnson, Anil John; Govindan, Balaji

    2015-06-01

    Ganoderma is a genus of medicinal mushrooms. This review deals with secondary metabolites isolated from Ganoderma and their biological significance. Phytochemical studies over the last 40years led to the isolation of 431 secondary metabolites from various Ganoderma species. The major secondary compounds isolated are (a) C30 lanostanes (ganoderic acids), (b) C30 lanostanes (aldehydes, alcohols, esters, glycosides, lactones, ketones), (c) C27 lanostanes (lucidenic acids), (d) C27 lanostanes (alcohols, lactones, esters), (e) C24, C25 lanostanes (f) C30 pentacyclic triterpenes, (g) meroterpenoids, (h) farnesyl hydroquinones (meroterpenoids), (i) C15 sesquiterpenoids, (j) steroids, (k) alkaloids, (l) prenyl hydroquinone (m) benzofurans, (n) benzopyran-4-one derivatives and (o) benzenoid derivatives. Ganoderma lucidum is the species extensively studied for its secondary metabolites and biological activities. Ganoderma applanatum, Ganoderma colossum, Ganoderma sinense, Ganoderma cochlear, Ganoderma tsugae, Ganoderma amboinense, Ganoderma orbiforme, Ganoderma resinaceum, Ganoderma hainanense, Ganoderma concinna, Ganoderma pfeifferi, Ganoderma neo-japonicum, Ganoderma tropicum, Ganoderma australe, Ganoderma carnosum, Ganoderma fornicatum, Ganoderma lipsiense (synonym G. applanatum), Ganoderma mastoporum, Ganoderma theaecolum, Ganoderma boninense, Ganoderma capense and Ganoderma annulare are the other Ganoderma species subjected to phytochemical studies. Further phytochemical studies on Ganoderma could lead to the discovery of hitherto unknown biologically active secondary metabolites. Copyright © 2015 Elsevier Ltd. All rights reserved.

  2. Structure-Guided Screening for Functionally Selective D2 Dopamine Receptor Ligands from a Virtual Chemical Library.

    Science.gov (United States)

    Männel, Barbara; Jaiteh, Mariama; Zeifman, Alexey; Randakova, Alena; Möller, Dorothee; Hübner, Harald; Gmeiner, Peter; Carlsson, Jens

    2017-10-20

    Functionally selective ligands stabilize conformations of G protein-coupled receptors (GPCRs) that induce a preference for signaling via a subset of the intracellular pathways activated by the endogenous agonists. The possibility to fine-tune the functional activity of a receptor provides opportunities to develop drugs that selectively signal via pathways associated with a therapeutic effect and avoid those causing side effects. Animal studies have indicated that ligands displaying functional selectivity at the D 2 dopamine receptor (D 2 R) could be safer and more efficacious drugs against neuropsychiatric diseases. In this work, computational design of functionally selective D 2 R ligands was explored using structure-based virtual screening. Molecular docking of known functionally selective ligands to a D 2 R homology model indicated that such compounds were anchored by interactions with the orthosteric site and extended into a common secondary pocket. A tailored virtual library with close to 13 000 compounds bearing 2,3-dichlorophenylpiperazine, a privileged orthosteric scaffold, connected to diverse chemical moieties via a linker was docked to the D 2 R model. Eighteen top-ranked compounds that occupied both the orthosteric and allosteric site were synthesized, leading to the discovery of 16 partial agonists. A majority of the ligands had comparable maximum effects in the G protein and β-arrestin recruitment assays, but a subset displayed preference for a single pathway. In particular, compound 4 stimulated β-arrestin recruitment (EC 50 = 320 nM, E max = 16%) but had no detectable G protein signaling. The use of structure-based screening and virtual libraries to discover GPCR ligands with tailored functional properties will be discussed.

  3. Calculating the mean time to capture for tethered ligands and its effect on the chemical equilibrium of bound ligand pairs.

    Science.gov (United States)

    Shen, Lu; Decker, Caitlin G; Maynard, Heather D; Levine, Alex J

    2016-09-01

    We present here the calculation of the mean time to capture of a tethered ligand to the receptor. This calculation is then used to determine the shift in the partitioning between (1) free, (2) singly bound, and (3) doubly bound ligands in chemical equilibrium as a function of the length of the tether. These calculations are used in the research article Fibroblast Growth Factor 2 Dimer with Superagonist in vitro Activity Improves Granulation Tissue Formation During Wound Healing (Decker et al., in press [1]) to explain quantitatively how changes in polymeric linker length in the ligand dimers modifies the efficacy of these molecules relative to that of free ligands.

  4. Role of ligands in permanganate oxidation of organics.

    Science.gov (United States)

    Jiang, Jin; Pang, Su-Yan; Ma, Jun

    2010-06-01

    We previously demonstrated that several ligands such as phosphate, pyrophosphate, EDTA, and humic acid could significantly enhance permanganate oxidation of triclosan (one phenolic biocide), which was explained by the contribution of ligand-stabilized reactive manganese intermediates in situ formed upon permanganate reduction. To further understand the underlying mechanism, we comparatively investigated the influence of ligands on permanganate oxidation of bisphenol A (BPA, one phenolic endocrine-disrupting chemical), carbamazepine (CBZ, a pharmaceutical containing the olefinic group), and methyl p-tolyl sulfoxide (TMSO, a typical oxygen-atom acceptor). Selected ligands exerted oxidation enhancement for BPA but had negligible influence for CBZ and TMSO. This was mainly attributed to the effects of identified Mn(III) complexes, which would otherwise disproportionate spontaneously in the absence of ligands. The one-electron oxidant Mn(III) species exhibited no reactivity toward CBZ and TMSO for which the two-electron oxygen donation may be the primary oxidation mechanism but readily oxidized BPA. The latter case was a function of pH, the complexing ligand, and the molar [Mn(III)]:[ligand] ratio, generally consistent with the patterns of ligand-affected permanganate oxidation. Moreover, the combination of the one-electron reduction of Mn(III) (Mn(III) + e(-) -->Mn(II)) and the Mn(VII)/Mn(II) reaction in excess ligands (Mn(VII) + 4Mn(II) ----> (ligands) 5Mn(III)) suggested a catalytic role of the Mn(III)/Mn(II) pair in permanganate oxidation of some phenolics in the presence of ligands.

  5. Synthesis and complexation of acyclic dithiolate ligands

    International Nuclear Information System (INIS)

    Ashford, L.

    1999-11-01

    Four approaches to ring substituted and unsubstituted N,N'-bis(o-mercaptobenzyliden)propylenediaminate ligands are described using N,N-dimethylcarbamate as a thiolate protecting group. Of the four basic methods, substitution, reduction, rearrangement and oxidation, the latter two successfully synthesise the aldehyde precursor. Rearrangement of the thiocarbamoyl group to the protected thiophenol is shown to be facilitated by a para-nitro substiuent. Ni(II) and Cu(II) complexes of N,N'-bis(p-nitro-o-mercaptobenzyliden)-propylenediaminate are synthesised by reaction of 2-formyl-4-nitro-N,N-dimethylcarbamoyI thiophenol, [Ni(OAc) 2 ].4(H 2 O) and 1,3-diaminopropane. The para-unsubstituted Ni(II) complex, Nickel-[N,N'-bis(o-mercaptobenzyliden) propylenediaminate] is prepared via reaction of the aldehyde, 2-formyl-N,N-dimethylcarbamoyl thiophenol with [Ni(OAc) 2 ].4(H 2 O) and 1,3-diaminopropane. The analogous carbamoyl-protected amine ligands, N,N'-dimethyl-N.N'-di[2-(N'',N''-dimethylcarbamyl)mercapto] benzyl-1,3-propane-diamine and N,N'-dimethyl-N,N'-di[2-(N'',N''-dimethylcarbamyl)mercapto] benzyl-1,2-ethane-diamine are also studied. The tertiary-butyl-protected diimine ligand, N,N'-bis-(o-mercaptobenzylidene)-propylenediaminate is prepared from 2-(tert-butylsulfanyl)benzaldehyde and 1,3-diaminopropane. Reaction with [Ni(H 2 O) 6 ]Cl 2 gives Nickel-[N,N'-bis(o-mercaptobenzyliden)-propylenediaminate], the crystal structure showing a distorted square-planar Ni(II) centre. Reaction with ZnCl 2 gives Zinc-[N,N'-bis(o-mercaptobenzyliden)propylenediaminate]dichloride. The crystal structure shows the thiolate donors remain protected and uncoordinated. The Zn(II) ion is coordinated by two imine donors and two chloride ions in a tetrahedral environment. In reactions with Ag(I) and Hg(II), N,N'-bis-(o-mercaptobenzylidene)-propylenediaminate acts as a reductant giving the free metals. Structural data and NMR and IR spectroscopic data for Nickel

  6. Radiation sensitization by an iodine-labelled DNA ligand

    Energy Technology Data Exchange (ETDEWEB)

    Martin, R F; Murray, V; D' Cunha, G; Pardee, M; Haigh, A; Hodgson, G S [Peter MacCallum Cancer Inst., Melbourne (Australia); Kampouris, E; Kelly, D P [Melbourne Univ., Parkville (Australia)

    1990-05-01

    An iodinated DNA ligand, iodoHoechst 33258, which binds in the minor groove of DNA, enhances DNA strand breakage and cell killing by UV-A irradiation. The sites of UV-induced strand breaks reflect the known sequence specificity of the ligand. (author).

  7. Identifying Marine Copper-Binding Ligands in Seawater

    Science.gov (United States)

    Whitby, H.; Hollibaugh, J. T.; Maldonado, M. T.; Ouchi, S.; van den Berg, S. M.

    2016-02-01

    Complexation reactions are important because they affect the bioavailability of trace metals such as copper and iron. For example, organic complexation can determine whether copper is a limiting or a toxic micronutrient at natural levels. Copper competes with iron for complexing ligands, and when iron is limiting, copper can also substitute for iron in some metabolic pathways. The speciation of copper can be measured using complexing capacity titrations, which provide the concentration of individual ligand classes (L1, L2 etc.) and the complex stabilities (log K). Using methods recently developed in our laboratory, we show that the ligands within these classes can be measured independently of titrations, thus confirming the titration method and simultaneously identifying the ligands within each class. Thiols were identified as the L1 ligand class and humic compounds as the weaker L2 class in samples from coastal Georgia, USA, collected monthly from April to December. Log K values of the ligand complexes were consistent with values expected for thiols and humic substances. Recent results from culture studies and from samples collected along Line P, a coastal - oceanic transect in the HNLC region of the NE subarctic Pacific, will be presented in comparison to the estuarine results. This comparison will help to broaden our perspective on copper complexation and the ligands responsible, furthering our understanding of ligand sources and life cycles.

  8. Some new IIB group complexes of an imidazolidine ligand ...

    Indian Academy of Sciences (India)

    The spectral data indicate that the ligand is coordinated to zinc(II) as a bidentate ligand in imidazolidine form but it binds to ..... confirmed by determination of the minimum inhibitory ...... Yue F, Gang L, Xiu-Mei T, Ji-De W and Wei W 2008. Chin.

  9. Mixed-Ligand Complexes Of Nickel (II) With 2-Acetylpyridine ...

    African Journals Online (AJOL)

    The preparation and spectral properties of five nickel (II) mixed-ligands complexes (Ni [2-Actsc.Y]CI2), derived from 2-acetylpyridinethiosermicarbazones and some nitrogen/sulphur monodentate ligands such as thiophene, ammonia, picoline, pyridine and aniline are described. The complexes have been characterized on ...

  10. Synthesis of meta-substituted monodentate phosphinite ligands and ...

    Indian Academy of Sciences (India)

    SATEJ S DESHMUKH

    from organic synthesis, phosphinite ligands find appli- cations in a variety of ... thesis of meta-substituted phosphinite ligands is rarely reported.18 This is most ... 1.9 μm; mobile phase used, 90% methanol + 10% water +. 0.1% formic acid) ...

  11. The Evaluation of Novel Camphor-derived Pyridyl Ligands as ...

    African Journals Online (AJOL)

    NJD

    2009-03-03

    Mar 3, 2009 ... The structures of the copper (II) complexes of the ligands were calculated using ONIOM density functional theory and the results suggest that chiral induction to the alkene functional group is indeed lacking. This explains the moderate experimental selectivities obtained. KEYWORDS. Camphor ligands ...

  12. The Evaluation of Novel Camphor-derived Pyridyl Ligands as ...

    African Journals Online (AJOL)

    The structures of the copper (II) complexes of the ligands were calculated using ONIOM density functional theory and the results suggest that chiral induction to the alkene functional group is indeed lacking. This explains the moderate experimental selectivities obtained. Keywords: Camphor ligands, asymmetric catalysis, ...

  13. THERMODYNAMICS OF PROTEIN-LIGAND INTERACTIONS AND THEIR ANALYSIS

    Directory of Open Access Journals (Sweden)

    Rummi Devi Saini

    2017-11-01

    Full Text Available Physiological processes are controlled mainly by intermolecular recognition mechanisms which involve protein–protein and protein–ligand interactions with a high specificity and affinity to form a specific complex. Proteins being an important class of macromolecules in biological systems, it is important to understand their actions through binding to other molecules of proteins or ligands. In fact, the binding of low molecular weight ligands to proteins plays a significant role in regulating biological processes such as cellular metabolism and signal transmission. Therefore knowledge of the protein–ligand interactions and the knowledge of the mechanisms involved in the protein-ligand recognition and binding are key in understanding biology at molecular level which will facilitate the discovery, design, and development of drugs. In this review, the mechanisms involved in protein–ligand binding, the binding kinetics, thermodynamic concepts and binding driving forces are discussed. Thermodynamic mechanisms involved in a few important protein-ligand binding are described. Various spectroscopic, non-spectroscopic and computational method for analysis of protein–ligand binding are also discussed.

  14. Polymerization catalysts containing electron-withdrawing amide ligands

    Science.gov (United States)

    Watkin, John G.; Click, Damon R.

    2002-01-01

    The present invention describes methods of making a series of amine-containing organic compounds which are used as ligands for group 3-10 and lanthanide metal compounds. The ligands have electron-withdrawing groups bonded to them. The metal compounds, when combined with a cocatalyst, are catalysts for the polymerization of olefins.

  15. Mixed ligand chelate therapy for plutonium and cadmium poisoning

    Energy Technology Data Exchange (ETDEWEB)

    Schubert, J; Derr, S K [Hope Coll., Holland, MI (USA)

    1978-09-28

    Some experiments with mice are described in which complete removal of tissue deposits of /sup 239/Pu and prevention of mortality in animals given lethal doses of Cd were achieved using a mixed ligand chelate treatment (MLC). The mixed ligand consisted of diethylenetriaminepentaacetic acid and salicylic acid.

  16. Immobilisation of ligands by radio-derivatized polymers

    International Nuclear Information System (INIS)

    Varga, J.M.; Fritsch, P.

    1995-01-01

    The invention relates to radio-derivatized polymers and a method of producing them by contacting non-polymerizable conjugands with radiolysable polymers in the presence of irradiation. The resulting radio-derivatized polymers can be further linked with ligand of organic or inorganic nature to immobilize such ligands. 2 figs., 5 tabs

  17. Correcting binding parameters for interacting ligand-lattice systems

    Science.gov (United States)

    Hervy, Jordan; Bicout, Dominique J.

    2017-07-01

    Binding of ligands to macromolecules is central to many functional and regulatory biological processes. Key parameters characterizing ligand-macromolecule interactions are the stoichiometry, inducing the number of ligands per macromolecule binding site, and the dissociation constant, quantifying the ligand-binding site affinity. Both these parameters can be obtained from analyses of classical saturation experiments using the standard binding equation that offers the great advantage of mathematical simplicity but becomes an approximation for situations of interest when a ligand binds and covers more than one single binding site on the macromolecule. Using the framework of car-parking problem with latticelike macromolecules where each ligand can cover simultaneously several consecutive binding sites, we showed that employing the standard analysis leads to underestimation of binding parameters, i.e., ligands appear larger than they actually are and their affinity is also greater than it is. Therefore, we have derived expressions allowing to determine the ligand size and true binding parameters (stoichiometry and dissociation constant) as a function of apparent binding parameters retrieved from standard saturation experiments.

  18. Predicting Nanocrystal Shape through Consideration of Surface-Ligand Interactions

    KAUST Repository

    Bealing, Clive R.; Baumgardner, William J.; Choi, Joshua J.; Hanrath, Tobias; Hennig, Richard G.

    2012-01-01

    Density functional calculations for the binding energy of oleic acid-based ligands on Pb-rich {100} and {111} facets of PbSe nanocrystals determine the surface energies as a function of ligand coverage. Oleic acid is expected to bind

  19. Lanthanide(III) complexes with tridentate Schiff base ligand ...

    African Journals Online (AJOL)

    The X-ray study reveals isotopic Nd/Sm binuclear structures were each metal ion is nine-coordinated in the same fashion. Both metal centers have distorted tricapped trigonal prism geometry, with the Schiff base acting as tridentate ligand. The DPPH· radical scavenging effects of the Schiff base ligand and its Ln(III) ...

  20. Models of protein-ligand crystal structures: trust, but verify.

    Science.gov (United States)

    Deller, Marc C; Rupp, Bernhard

    2015-09-01

    X-ray crystallography provides the most accurate models of protein-ligand structures. These models serve as the foundation of many computational methods including structure prediction, molecular modelling, and structure-based drug design. The success of these computational methods ultimately depends on the quality of the underlying protein-ligand models. X-ray crystallography offers the unparalleled advantage of a clear mathematical formalism relating the experimental data to the protein-ligand model. In the case of X-ray crystallography, the primary experimental evidence is the electron density of the molecules forming the crystal. The first step in the generation of an accurate and precise crystallographic model is the interpretation of the electron density of the crystal, typically carried out by construction of an atomic model. The atomic model must then be validated for fit to the experimental electron density and also for agreement with prior expectations of stereochemistry. Stringent validation of protein-ligand models has become possible as a result of the mandatory deposition of primary diffraction data, and many computational tools are now available to aid in the validation process. Validation of protein-ligand complexes has revealed some instances of overenthusiastic interpretation of ligand density. Fundamental concepts and metrics of protein-ligand quality validation are discussed and we highlight software tools to assist in this process. It is essential that end users select high quality protein-ligand models for their computational and biological studies, and we provide an overview of how this can be achieved.

  1. Ligand Binding Domain Protein in Tetracycline-Inducible Expression

    African Journals Online (AJOL)

    Purpose: To investigate tetracycline-inducible expression system for producing clinically usable, highquality liver X receptor ligand-binding domain recombinant protein. Methods: In this study, we have expressed and purified the recombinant liver X receptor β-ligand binding domain proteins in E. coli using a tetracycline ...

  2. L-DOPA is an endogenous ligand for OA1.

    Directory of Open Access Journals (Sweden)

    Vanessa M Lopez

    2008-09-01

    Full Text Available Albinism is a genetic defect characterized by a loss of pigmentation. The neurosensory retina, which is not pigmented, exhibits pathologic changes secondary to the loss of pigmentation in the retina pigment epithelium (RPE. How the loss of pigmentation in the RPE causes developmental defects in the adjacent neurosensory retina has not been determined, but offers a unique opportunity to investigate the interactions between these two important tissues. One of the genes that causes albinism encodes for an orphan GPCR (OA1 expressed only in pigmented cells, including the RPE. We investigated the function and signaling of OA1 in RPE and transfected cell lines. Our results indicate that OA1 is a selective L-DOPA receptor, with no measurable second messenger activity from two closely related compounds, tyrosine and dopamine. Radiolabeled ligand binding confirmed that OA1 exhibited a single, saturable binding site for L-DOPA. Dopamine competed with L-DOPA for the single OA1 binding site, suggesting it could function as an OA1 antagonist. OA1 response to L-DOPA was defined by several common measures of G-protein coupled receptor (GPCR activation, including influx of intracellular calcium and recruitment of beta-arrestin. Further, inhibition of tyrosinase, the enzyme that makes L-DOPA, resulted in decreased PEDF secretion by RPE. Further, stimulation of OA1 in RPE with L-DOPA resulted in increased PEDF secretion. Taken together, our results illustrate an autocrine loop between OA1 and tyrosinase linked through L-DOPA, and this loop includes the secretion of at least one very potent retinal neurotrophic factor. OA1 is a selective L-DOPA receptor whose downstream effects govern spatial patterning of the developing retina. Our results suggest that the retinal consequences of albinism caused by changes in melanin synthetic machinery may be treated by L-DOPA supplementation.

  3. Comparative tissue distribution of conformationally restricted radioiodinated vesamicol receptor ligands

    Energy Technology Data Exchange (ETDEWEB)

    Efange, S M.N.; Khare, A B; Langason, R B

    1995-05-01

    Three conformationally restricted analogs of vesamicol, 1'-[1-(3-iodobenzyl)-4-hydroxypiperidin-3-yl]-spirol[1H-indene-1,4'- piperidine] (5), 1'-[1-(3-iodobenzyl)-4-hydroxypiperidin-3-yl]-3,4-dihydrospiro[indene-1,4'- piperidine] (6) and 1'-[1-(3-iodobenzyl)-4-hydroxypiperidin-3-yl)]-3,4-dihydrospiro[naphthalene- 1(2H),4'-piperidine] (7), were labelled with iodine-125 and evaluated as potential radioligands for mapping vesamicol receptor (VR) density and cholinergic function in vivo. All compounds showed similar kinetics in most tissues. However, differences were observed in the brain. Although comparable levels of each corresponding enantiomeric pair were obtained initially in the brain, the levels of the dextrorotatory enantiomers (+)-5, (+)-6 and (+)-7 were found to decrease by 72-82% over a period of 3 h. In contrast, the brain levels of the corresponding levorotatory isomers were maintained throughout the duration of the experiment. Among the dextrorotatory isomers, (+)-6 showed the highest brain extraction, while (+)-7 showed the lowest. In tissue dissection experiments, the levels of (+)-5, (+)-6 and (+)-7 were highest in the striatum and moderate to low in the cortex and cerebellum. Co-administration of haloperidol with (+)-6 decreased the levels of the latter in the striatum by 27%, while the levels in the cortex and cerebellum were each reduced by 60%. In addition, haloperidol failed to affect the regional distribution of (+)-7 in the brain. However, both haloperidol and spiperone increased the striatal levels of (+)-5 by 67 and 76%, respectively, suggesting that the binding of this radioligand is related to cholinergic function. Furthermore, haloperidol reduced the concentration of (+)-5 in the cortex and cerebellum by 25 and 33%, respectively, thereby implicating the sigma site as a secondary target for this ligand in the cortex.

  4. Comparative tissue distribution of conformationally restricted radioiodinated vesamicol receptor ligands

    International Nuclear Information System (INIS)

    Efange, S.M.N.; Khare, A.B.; Langason, R.B.

    1995-01-01

    Three conformationally restricted analogs of vesamicol, 1'-[1-(3-iodobenzyl)-4-hydroxypiperidin-3-yl]-spirol[1H-indene-1,4'- piperidine] (5), 1'-[1-(3-iodobenzyl)-4-hydroxypiperidin-3-yl]-3,4-dihydrospiro[indene-1,4'- piperidine] (6) and 1'-[1-(3-iodobenzyl)-4-hydroxypiperidin-3-yl)-3,4-dihydrospiro[naphthalene- 1(2H),4'-piperidine] (7), were labelled with iodine-125 and evaluated as potential radioligands for mapping vesamicol receptor (VR) density and cholinergic function in vivo. All compounds showed similar kinetics in most tissues. However, differences were observed in the brain. Although comparable levels of each corresponding enantiomeric pair were obtained initially in the brain, the levels of the dextrorotatory enantiomers (+)-5, (+)-6 and (+)-7 were found to decrease by 72-82% over a period of 3 h. In contrast, the brain levels of the corresponding levorotatory isomers were maintained throughout the duration of the experiment. Among the dextrorotatory isomers, (+)-6 showed the highest brain extraction, while (+)-7 showed the lowest. In tissue dissection experiments, the levels of (+)-5, (+)-6 and (+)-7 were highest in the striatum and moderate to low in the cortex and cerebellum. Co-administration of haloperidol with (+)-6 decreased the levels of the latter in the striatum by 27%, while the levels in the cortex and cerebellum were each reduced by 60%. In addition, haloperidol failed to affect the regional distribution of (+)-7 in the brain. However, both haloperidol and spiperone increased the striatal levels of (+)-5 by 67 and 76%, respectively, suggesting that the binding of this radioligand is related to cholinergic function. Furthermore, haloperidol reduced the concentration of (+)-5 in the cortex and cerebellum by 25 and 33%, respectively, thereby implicating the sigma site as a secondary target for this ligand in the cortex

  5. Dynamics of secondary forests

    NARCIS (Netherlands)

    Breugel, van M.

    2007-01-01

    The succession of tropical secondary forests on abandoned agricultural fields has been studied since long, most often by comparing stands of different age since abandonment. These so-called chronosequence studies have yielded much insight in general patterns of succession and the constraints and

  6. Two secondary drops

    Indian Academy of Sciences (India)

    Figure shows formation of two secondary drops of unequal size and their merger. The process is same as the earlier process until t= 0.039 Tc with necking occurring at two places, one at the bottom of the column and the other at the middle. The necking at the middle of the liquid column is due to Raleigh instability.

  7. [Primary and secondary encopresis].

    Science.gov (United States)

    Lang-Langer, Ellen

    2007-01-01

    While the difficulty of the child to part with its faeces in primary encopresis is linked to the incapability to experience the object as separated and independent from himself, secondary encopresis is a progressed psychical state of development. In this case we have to deal with regression caused by conflict. Two case-studies show clearly the differences.

  8. [Secondary thrombotic microangiopathies].

    Science.gov (United States)

    Coppo, P

    2017-11-01

    Thrombotic microangiopathies (TMA) are termed secondary when associated to a specific context favouring their occurrence. They encompass mainly TMA associated with pregnancy, allogeneic hematopoietic stem cell transplantation, cancer, drugs, or HIV infection. Secondary TMA represent a heterogeneous group of diseases which clinical presentation largely depends on the associated context. It is therefore mandatory to recognize these conditions since they have a significant impact in TMA management and prognosis. A successful management still represents a challenge in secondary TMA. Significant progresses have been made in the understanding of pregnancy-associated TMA, allowing an improvement of prognosis; on the opposite, other forms of secondary TMA such as hematopoietic stem cell transplantation-associated TMA or TMA associated with chemotherapy remain of dismal prognosis. A better understanding of pathophysiology in these forms of TMA, in association with a more empirical approach through the use of new therapeutic agents that can also help in the understanding on new mechanisms a posteriori, should improve their prognosis. The preliminary encouraging results reported with complement blockers in this field could represent a convincing example. Copyright © 2017 Société Nationale Française de Médecine Interne (SNFMI). Published by Elsevier SAS. All rights reserved.

  9. Secondary coolant purification system

    International Nuclear Information System (INIS)

    Stiteler, F.Z.; Donohue, J.P.

    1978-01-01

    The present invention combines the attributes of volatile chemical addition, continuous blowdown, and full flow condensate demineralization. During normal plant operation (defined as no primary to secondary leakage) condensate from the condenser is pumped through a full flow condensate demineralizer system by the condensate pumps. Volatile chemical additions are made. Dissolved and suspended solids are removed in the condensate polishers by ion exchange and/or filtration. At the same time a continuous blowdown of approximately 1 percent of the main steaming rate of the steam generators is maintained. Radiation detectors monitor the secondary coolant. If these monitors indicate no primary to secondary leakage, the blowdown is cooled and returned directly to the condensate pump discharge. If one of the radiation monitors should indicate a primary to secondary leak, when the temperature of the effluent exiting from the blowdown heat exchanger is compatible with the resin specifications of the ion exchangers, the bypass valve causes the blowdown flow to pass through the blowdown ion exchangers

  10. Synthesis, Characterization, and Antibacterial Studies of Mixed Ligand Dioxouranium Complexes with 8-Hydroxyquinoline and Some Amino Acids

    Science.gov (United States)

    Patil, Sunil S.; Thakur, Ganesh A.; Shaikh, Manzoor M.

    2011-01-01

    Mixed ligand complexes of dioxouranium (VI) of the type [UO2(Q)(L)·2H2O] have been synthesized using 8-hydroxyquinoline (HQ) as a primary ligand and amino acids (HL) such as L-threonine, L-tryptophan, and L-isoleucine as secondary ligands. The metal complexes have been characterized by elemental analysis, electrical conductance, magnetic susceptibility measurements, and spectral and thermal studies. The electrical conductance studies of the complexes indicate their nonelectrolytic nature. Magnetic susceptibility measurements revealed diamagnetic nature of the complexes. Electronic absorption spectra of the complexes show intraligand and charge transfer transitions, respectively. Bonding of the metal ion through N- and O-donor atoms of the ligands is revealed by IR studies, and the chemical environment of the protons is confirmed by NMR studies. The thermal analysis data of the complexes indicate the presence of coordinated water molecules. The agar cup and tube dilution methods have been used to study the antibacterial activity of the complexes against the pathogenic bacteria S. aureus, C. diphtheriae, S. typhi, and E. coli. PMID:22389843

  11. Novel peptide ligand with high binding capacity for antibody purification

    DEFF Research Database (Denmark)

    Lund, L. N.; Gustavsson, P. E.; Michael, R.

    2012-01-01

    Small synthetic ligands for protein purification have become increasingly interesting with the growing need for cheap chromatographic materials for protein purification and especially for the purification of monoclonal antibodies (mAbs). Today, Protein A-based chromatographic resins are the most...... commonly used capture step in mAb down stream processing; however, the use of Protein A chromatography is less attractive due to toxic ligand leakage as well as high cost. Whether used as an alternative to the Protein A chromatographic media or as a subsequent polishing step, small synthetic peptide...... ligands have an advantage over biological ligands; they are cheaper to produce, ligand leakage by enzymatic degradation is either eliminated or significantly reduced, and they can in general better withstand cleaning in place (CIP) conditions such as 0.1 M NaOH. Here, we present a novel synthetic peptide...

  12. Identification and characterization of PPARα ligands in the hippocampus.

    Science.gov (United States)

    Roy, Avik; Kundu, Madhuchhanda; Jana, Malabendu; Mishra, Rama K; Yung, Yeni; Luan, Chi-Hao; Gonzalez, Frank J; Pahan, Kalipada

    2016-12-01

    Peroxisome proliferator-activated receptor-α (PPARα) regulates hepatic fatty acid catabolism and mediates the metabolic response to starvation. Recently we found that PPARα is constitutively activated in nuclei of hippocampal neurons and controls plasticity via direct transcriptional activation of CREB. Here we report the discovery of three endogenous PPARα ligands-3-hydroxy-(2,2)-dimethyl butyrate, hexadecanamide, and 9-octadecenamide-in mouse brain hippocampus. Mass spectrometric detection of these compounds in mouse hippocampal nuclear extracts, in silico interaction studies, time-resolved FRET analyses, and thermal shift assay results clearly indicated that these three compounds served as ligands of PPARα. Site-directed mutagenesis studies further revealed that PPARα Y464 and Y314 are involved in binding these hippocampal ligands. Moreover, these ligands activated PPARα and upregulated the synaptic function of hippocampal neurons. These results highlight the discovery of hippocampal ligands of PPARα capable of modulating synaptic functions.

  13. Ligand Electron Density Shape Recognition Using 3D Zernike Descriptors

    Science.gov (United States)

    Gunasekaran, Prasad; Grandison, Scott; Cowtan, Kevin; Mak, Lora; Lawson, David M.; Morris, Richard J.

    We present a novel approach to crystallographic ligand density interpretation based on Zernike shape descriptors. Electron density for a bound ligand is expanded in an orthogonal polynomial series (3D Zernike polynomials) and the coefficients from this expansion are employed to construct rotation-invariant descriptors. These descriptors can be compared highly efficiently against large databases of descriptors computed from other molecules. In this manuscript we describe this process and show initial results from an electron density interpretation study on a dataset containing over a hundred OMIT maps. We could identify the correct ligand as the first hit in about 30 % of the cases, within the top five in a further 30 % of the cases, and giving rise to an 80 % probability of getting the correct ligand within the top ten matches. In all but a few examples, the top hit was highly similar to the correct ligand in both shape and chemistry. Further extensions and intrinsic limitations of the method are discussed.

  14. Automated identification of crystallographic ligands using sparse-density representations

    International Nuclear Information System (INIS)

    Carolan, C. G.; Lamzin, V. S.

    2014-01-01

    A novel procedure for identifying ligands in macromolecular crystallographic electron-density maps is introduced. Density clusters in such maps can be rapidly attributed to one of 82 different ligands in an automated manner. A novel procedure for the automatic identification of ligands in macromolecular crystallographic electron-density maps is introduced. It is based on the sparse parameterization of density clusters and the matching of the pseudo-atomic grids thus created to conformationally variant ligands using mathematical descriptors of molecular shape, size and topology. In large-scale tests on experimental data derived from the Protein Data Bank, the procedure could quickly identify the deposited ligand within the top-ranked compounds from a database of candidates. This indicates the suitability of the method for the identification of binding entities in fragment-based drug screening and in model completion in macromolecular structure determination

  15. The affinity of the uranyl ion for nitrogen donor ligands

    International Nuclear Information System (INIS)

    Jarvis, N.V.; De Sousa, A.S.; Hancock, R.D.

    1992-01-01

    Established ligand design principles are used to predict the solution chemistry of UO 2 2+ with nitrogen donor ligands which do not contain carboxylate donors. pK a 's of the nitrogen donors are lowered by addition of hydroxylalkyl groups causing UO 2 2+ to have a greater affinity for these ligands than for hydroxide. Potentiometric studies using the ligands N,N,N',N',N''-pentakis(2-hydroxypropyl)-1,4,7-triazaheptane; N,N,N',N',N''-pentakis(2-hydroxyethyl)-1,4,7-triazaheptane; N,N,N',N'-tetrakis(2-hydroxypropyl)1,2-diaminoethane, N,N,N',N'-tetrakis(2-hydroxyethyl)-trans-1,2-diaminocyclohexane; 1,4,8,11-tetrakis(2-hydroxyethyl)-1,4,8,11-tetraazacyclotetradecane and N,N-bis(2-hydroxyethyl)glycine with UO 2 2+ showed that UO 2 2+ has a considerable aqueous solution chemistry with these ligands. (orig.)

  16. Regulation mechanisms of the FLT3-ligand after irradiation

    International Nuclear Information System (INIS)

    Prat-Lepesant, M.

    2005-06-01

    The hematopoietic compartment is one of the most severely damaged after chemotherapy, radiotherapy or accidental irradiations. Whatever its origin, the resulting damage to the bone marrow remains difficult to evaluate. Thus, it would be of great interest to get a biological indicator of residual hematopoiesis in order to adapt the treatment to each clinical situation. Recent results indicated that the plasma Flt3 ligand concentration was increased in patients suffering from either acquired or induced aplasia, suggesting that Flt3 ligand might be useful as a biological indicator of bone marrow status. We thus followed in a mouse model as well as in several clinical situations the variations in plasma Flt3 ligand concentration, after either homogeneous or heterogeneous irradiations. These variations were correlated to the number of hematopoietic progenitors and to other parameters such as duration and depth of pancytopenia. The results indicated that the concentration of Flt3 ligand in the blood reflects the bone marrow status, and that the follow-up of plasma Flt3 ligand concentration could give predictive information about the bone marrow function and the duration and severity of pancytopenia and thrombocytopenia. Nevertheless, the clinical use of Flt3 ligand as a biological indicator of bone marrow damage require the knowledge of the mechanisms regulating the variations in plasma Flt3 ligand concentration. We thus developed a study in the mouse model. The results indicated that the variations in plasma Flt3 ligand variations were not solely due to a balance between its production by lymphoid cells and its consumption by hematopoietic cells. Moreover, we showed that T lymphocytes are not the main regulator of plasma Flt3 ligand concentration as previously suggested, and that other cell types, possibly including bone marrow stromal cells, might be strongly implicated. These results also suggest that the Flt3 ligand is a main systemic regulator of hematopoiesis

  17. Cellular trafficking of quantum dot-ligand bioconjugates and their induction of changes in normal routing of unconjugated ligands

    DEFF Research Database (Denmark)

    Tekle, Christina; van Deurs, Bo; Sandvig, Kirsten

    2008-01-01

    Can quantum dots (Qdots) act as relevant intracellular probes to investigate routing of ligands in live cells? The intracellular trafficking of Qdots that were coupled to the plant toxin ricin, Shiga toxin, or the ligand transferrin (Tf) was studied by confocal fluorescence microscopy. The Tf...

  18. Gas adsorption and gas mixture separations using mixed-ligand MOF material

    Science.gov (United States)

    Hupp, Joseph T [Northfield, IL; Mulfort, Karen L [Chicago, IL; Snurr, Randall Q [Evanston, IL; Bae, Youn-Sang [Evanston, IL

    2011-01-04

    A method of separating a mixture of carbon dioxiode and hydrocarbon gas using a mixed-ligand, metal-organic framework (MOF) material having metal ions coordinated to carboxylate ligands and pyridyl ligands.

  19. The effect of a 6-week land and resistance training of 13-16 years old swimmers groups to lower limb isokinetic strength values and to swimming performance13-16 yaş grubu yüzücülerde 6 haftalık kara ve direnç antrenmanlarının alt ekstremite izokinetik kuvvet performansına ve yüzme derecelerine etkisi

    OpenAIRE

    Yapıcı, Ayşegül; Maden, Barış; Fındıkoğlu, Gülin

    2016-01-01

    The aim of this study is to investigate the effect of a 6-week land and resistance training of 13-16 year old swimmers groups to lower limb isokinetic strength values and to swimming performance. 22 swimmers participated in this study. The subjects were divided into three groups (A-B-C) according to their 50m swimming degrees. 25m underwater,25m,50m,75m and 100m freestyle swimming degrees of swimmers were recorded. As isokinetic measurements was applied at 60°/s,180°/s and 240°/s speed and th...

  20. Regulation mechanisms of the FLT3-ligand after irradiation; Mecanismes de regulation du FLT3-ligand apres irradiation

    Energy Technology Data Exchange (ETDEWEB)

    Prat-Lepesant, M

    2005-06-15

    The hematopoietic compartment is one of the most severely damaged after chemotherapy, radiotherapy or accidental irradiations. Whatever its origin, the resulting damage to the bone marrow remains difficult to evaluate. Thus, it would be of great interest to get a biological indicator of residual hematopoiesis in order to adapt the treatment to each clinical situation. Recent results indicated that the plasma Flt3 ligand concentration was increased in patients suffering from either acquired or induced aplasia, suggesting that Flt3 ligand might be useful as a biological indicator of bone marrow status. We thus followed in a mouse model as well as in several clinical situations the variations in plasma Flt3 ligand concentration, after either homogeneous or heterogeneous irradiations. These variations were correlated to the number of hematopoietic progenitors and to other parameters such as duration and depth of pancytopenia. The results indicated that the concentration of Flt3 ligand in the blood reflects the bone marrow status, and that the follow-up of plasma Flt3 ligand concentration could give predictive information about the bone marrow function and the duration and severity of pancytopenia and thrombocytopenia. Nevertheless, the clinical use of Flt3 ligand as a biological indicator of bone marrow damage require the knowledge of the mechanisms regulating the variations in plasma Flt3 ligand concentration. We thus developed a study in the mouse model. The results indicated that the variations in plasma Flt3 ligand variations were not solely due to a balance between its production by lymphoid cells and its consumption by hematopoietic cells. Moreover, we showed that T lymphocytes are not the main regulator of plasma Flt3 ligand concentration as previously suggested, and that other cell types, possibly including bone marrow stromal cells, might be strongly implicated. These results also suggest that the Flt3 ligand is a main systemic regulator of hematopoiesis

  1. Secondary hypertension in adults.

    Science.gov (United States)

    Puar, Troy Hai Kiat; Mok, Yingjuan; Debajyoti, Roy; Khoo, Joan; How, Choon How; Ng, Alvin Kok Heong

    2016-05-01

    Secondary hypertension occurs in a significant proportion of adult patients (~10%). In young patients, renal causes (glomerulonephritis) and coarctation of the aorta should be considered. In older patients, primary aldosteronism, obstructive sleep apnoea and renal artery stenosis are more prevalent than previously thought. Primary aldosteronism can be screened by taking morning aldosterone and renin levels, and should be considered in patients with severe, resistant or hypokalaemia-associated hypertension. Symptoms of obstructive sleep apnoea should be sought. Worsening of renal function after starting an angiotensin-converting enzyme inhibitor suggests the possibility of renal artery stenosis. Recognition, diagnosis and treatment of secondary causes of hypertension lead to good clinical outcomes and the possible reversal of end-organ damage, in addition to blood pressure control. As most patients with hypertension are managed at the primary care level, it is important for primary care physicians to recognise these conditions and refer patients appropriately. Copyright: © Singapore Medical Association.

  2. Secondary combined suicide pact.

    Science.gov (United States)

    Jayanth, S H; Girish Chandra, Y P; Hugar, Basappa S; Kainoor, Sunilkumar

    2014-03-01

    This article reports a combined suicide pact, where in a young couple; a 26 year old male and a 20 year old female committed suicide by using two methods. The couple had resorted to hanging and self-immolation to prevent failure of single method alone. In secondary combined suicides, several other methods of suicide are tried after the first method chosen has failed. It is primary combined suicide only when two or more methods are used simultaneously. Both types of combined suicide by one individual is well reported in the literature whereas the same by two persons together is rare. In this report, the deceased were disappointed lovers, poor and the family members were against their marriage. The investigation of scene, methods employed to commit suicide, autopsy findings and the interview with their relatives altogether suggested that it was a secondary combined suicide pact. Copyright © 2014 Elsevier Ltd and Faculty of Forensic and Legal Medicine. All rights reserved.

  3. THE SECONDARY EXTINCTION CORRECTION

    Energy Technology Data Exchange (ETDEWEB)

    Zachariasen, W. H.

    1963-03-15

    It is shown that Darwin's formula for the secondary extinction correction, which has been universally accepted and extensively used, contains an appreciable error in the x-ray diffraction case. The correct formula is derived. As a first order correction for secondary extinction, Darwin showed that one should use an effective absorption coefficient mu + gQ where an unpolarized incident beam is presumed. The new derivation shows that the effective absorption coefficient is mu + 2gQ(1 + cos/sup 4/2 theta )/(1 plus or minus cos/sup 2/2 theta )/s up 2/, which gives mu + gQ at theta =0 deg and theta = 90 deg , but mu + 2gQ at theta = 45 deg . Darwin's theory remains valid when applied to neutron diffraction. (auth)

  4. Secondary Breast Augmentation.

    Science.gov (United States)

    Brown, Mitchell H; Somogyi, Ron B; Aggarwal, Shagun

    2016-07-01

    After studying this article, the participant should be able to: 1. Assess common clinical problems in the secondary breast augmentation patient. 2. Describe a treatment plan to correct the most common complications of breast augmentation. 3. Provide surgical and nonsurgical options for managing complications of breast augmentation. 4. Decrease the incidence of future complications through accurate assessment, preoperative planning, and precise surgical technique. Breast augmentation has been increasing steadily in popularity over the past three decades. Many of these patients present with secondary problems or complications following their primary breast augmentation. Two of the most common complications are capsular contracture and implant malposition. Familiarity and comfort with the assessment and management of these complications is necessary for all plastic surgeons. An up-to-date understanding of current devices and techniques may decrease the need to manage future complications from the current cohort of breast augmentation patients.

  5. Secondary victims of rape

    DEFF Research Database (Denmark)

    Christiansen, Dorte Mølgaard; Bak, Rikke; Elklit, Ask

    2012-01-01

    secondary victims, including family members, partners, and friends of male and female rape victims. We found that many respondents found it difficult to support the PV and that their relationship with the PV was often affected by the assault. Furthermore, the sample showed significant levels...... of social support for the respondent, and feeling let down by others. The respondents were generally interested in friend-, family-, and partner-focused interventions, particularly in receiving education about how best to support a rape victim...

  6. Effects of electrostatic interactions on ligand dissociation kinetics

    Science.gov (United States)

    Erbaş, Aykut; de la Cruz, Monica Olvera; Marko, John F.

    2018-02-01

    We study unbinding of multivalent cationic ligands from oppositely charged polymeric binding sites sparsely grafted on a flat neutral substrate. Our molecular dynamics simulations are suggested by single-molecule studies of protein-DNA interactions. We consider univalent salt concentrations spanning roughly a 1000-fold range, together with various concentrations of excess ligands in solution. To reveal the ionic effects on unbinding kinetics of spontaneous and facilitated dissociation mechanisms, we treat electrostatic interactions both at a Debye-Hückel (DH) (or implicit ions, i.e., use of an electrostatic potential with a prescribed decay length) level and by the more precise approach of considering all ionic species explicitly in the simulations. We find that the DH approach systematically overestimates unbinding rates, relative to the calculations where all ion pairs are present explicitly in solution, although many aspects of the two types of calculation are qualitatively similar. For facilitated dissociation (FD) (acceleration of unbinding by free ligands in solution) explicit-ion simulations lead to unbinding at lower free-ligand concentrations. Our simulations predict a variety of FD regimes as a function of free-ligand and ion concentrations; a particularly interesting regime is at intermediate concentrations of ligands where nonelectrostatic binding strength controls FD. We conclude that explicit-ion electrostatic modeling is an essential component to quantitatively tackle problems in molecular ligand dissociation, including nucleic-acid-binding proteins.

  7. Two new coordination polymers with flexible alicyclic carboxylate and bipyridyl co-ligands bearing trinuclear [Ni3(COO)6] SBUs: Synthesis, crystal structures, and magnetic properties

    Science.gov (United States)

    Zhu, Xian-Dong; Li, Yong; Gao, Jian-Gang; Wang, Fen-Hua; Li, Qing-Hai; Yang, Hong-Xun; Chen, Lei

    2017-02-01

    Two new coordination polymers generally formulated as [Ni3(Hchda)2(chda)2(bpy)2(H2O)2]n (1) and [Ni3(Hchda)2(chda)2(bpp)2(H2O)2]n (2) [H2chda = 1,1'-cyclohexanediacetic acid, bpy = 4,4'-bipyridine and bpp = 1,3-bis(4-pyridyl)propane], have been successfully assembled through mixed-ligands synthetic strategy with flexible alicyclic carboxylate and bipyridyl ligands. There structures feature trinuclear nickel secondary building units connected via the bridging bipyridyl spacers to form two-dimensional (4,4) grid layer. The nature of the different N-donor auxiliary ligands leads to the discrepancy in supramolecular structure of the two compounds. Magnetic studies indicate the ferromagnetic intra-complex magnetic interaction in the molecule for 1 and 2.

  8. Database of ligand-induced domain movements in enzymes

    Directory of Open Access Journals (Sweden)

    Hayward Steven

    2009-03-01

    Full Text Available Abstract Background Conformational change induced by the binding of a substrate or coenzyme is a poorly understood stage in the process of enzyme catalysed reactions. For enzymes that exhibit a domain movement, the conformational change can be clearly characterized and therefore the opportunity exists to gain an understanding of the mechanisms involved. The development of the non-redundant database of protein domain movements contains examples of ligand-induced domain movements in enzymes, but this valuable data has remained unexploited. Description The domain movements in the non-redundant database of protein domain movements are those found by applying the DynDom program to pairs of crystallographic structures contained in Protein Data Bank files. For each pair of structures cross-checking ligands in their Protein Data Bank files with the KEGG-LIGAND database and using methods that search for ligands that contact the enzyme in one conformation but not the other, the non-redundant database of protein domain movements was refined down to a set of 203 enzymes where a domain movement is apparently triggered by the binding of a functional ligand. For these cases, ligand binding information, including hydrogen bonds and salt-bridges between the ligand and specific residues on the enzyme is presented in the context of dynamical information such as the regions that form the dynamic domains, the hinge bending residues, and the hinge axes. Conclusion The presentation at a single website of data on interactions between a ligand and specific residues on the enzyme alongside data on the movement that these interactions induce, should lead to new insights into the mechanisms of these enzymes in particular, and help in trying to understand the general process of ligand-induced domain closure in enzymes. The website can be found at: http://www.cmp.uea.ac.uk/dyndom/enzymeList.do

  9. Pd-Catalyzed N-Arylation of Secondary Acyclic Amides: Catalyst Development, Scope, and Computational Study

    Science.gov (United States)

    Hicks, Jacqueline D.; Hyde, Alan M.; Cuezva, Alberto Martinez; Buchwald, Stephen L.

    2009-01-01

    We report the efficient N-arylation of acyclic secondary amides and related nucleophiles with aryl nonaflates, triflates, and chlorides. This method allows for easy variation of the aromatic component in tertiary aryl amides. A new biaryl phosphine with P-bound 3,5-(bis)trifluoromethylphenyl groups was found to be uniquely effective for this amidation. The critical aspects of the ligand were explored through synthetic, mechanistic, and computational studies. Systematic variation of the ligand revealed the importance of (1) a methoxy group on the aromatic carbon of the “top ring” ortho to the phosphorus and (2) two highly electron-withdrawing P-bound 3,5-(bis)trifluoromethylphenyl groups. Computational studies suggest the electron-deficient nature of the ligand is important in facilitating amide binding to the LPd(II)(Ph)(X) intermediate. PMID:19886610

  10. Calculation of protein-ligand binding affinities.

    Science.gov (United States)

    Gilson, Michael K; Zhou, Huan-Xiang

    2007-01-01

    Accurate methods of computing the affinity of a small molecule with a protein are needed to speed the discovery of new medications and biological probes. This paper reviews physics-based models of binding, beginning with a summary of the changes in potential energy, solvation energy, and configurational entropy that influence affinity, and a theoretical overview to frame the discussion of specific computational approaches. Important advances are reported in modeling protein-ligand energetics, such as the incorporation of electronic polarization and the use of quantum mechanical methods. Recent calculations suggest that changes in configurational entropy strongly oppose binding and must be included if accurate affinities are to be obtained. The linear interaction energy (LIE) and molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) methods are analyzed, as are free energy pathway methods, which show promise and may be ready for more extensive testing. Ultimately, major improvements in modeling accuracy will likely require advances on multiple fronts, as well as continued validation against experiment.

  11. Constitutive and ligand-induced TCR degradation

    DEFF Research Database (Denmark)

    von Essen, Marina; Bonefeld, Charlotte Menné; Siersma, Volkert

    2004-01-01

    Modulation of TCR expression levels is a central event during T cell development and activation, and it probably plays an important role in adjusting T cell responsiveness. Conflicting data have been published on down-regulation and degradation rates of the individual TCR subunits, and several di...... to the lysosomes. Similar results were obtained in studies of primary human Vbeta8+ T cells stimulated with superantigen. Based on these results, the simplest model for TCR internalization, sorting, and degradation is proposed.......Modulation of TCR expression levels is a central event during T cell development and activation, and it probably plays an important role in adjusting T cell responsiveness. Conflicting data have been published on down-regulation and degradation rates of the individual TCR subunits, and several...... divergent models for TCR down-regulation and degradation have been suggested. The aims of this study were to determine the rate constants for constitutive and ligand-induced TCR degradation and to determine whether the TCR subunits segregate or are processed as an intact unit during TCR down...

  12. The coordination chemistry of macrocyclic ligands II

    International Nuclear Information System (INIS)

    Klimes, J.; Knoechel, A.; Rudolph, G.

    1977-01-01

    Compounds of UO 2 (NO 3 ) 2 .6H 2 0 or Th(NO 3 ) 4 .5H 2 0 with five selected crown ethers were prepared according to the method described in Knoeckel et al., Inorg.Nucl.Chem.Lett.; 11:787 (1975). The products were characterized by chemical analysis, NMR, IR and Raman spectroscopy. The results are analyzed and discussed. It is shown that the NO 3 groups remain free after combination, and the H 2 0 groups form the bonds to the polyether. It is concluded that the polyether molecule is attached to two units of UO 2 (NO 3 ) 2 .2H 2 0 (or Th(NO 3 ) 4 .3H 2 0), one each side of the polyether. This would be contrary to the assumption in previous publications, that the U0 2 2+ and Th 4+ ions were coordinated inside the macrocyclic ligand structure. The present hypothesis, however, agrees with a recently published x-ray structure for the uranium compound. In view of the new proposed structure it is suggested that the compounds should be regarded as adducts rather than complexes. (U.K.)

  13. Complexes of technetium with polyhydric ligands

    International Nuclear Information System (INIS)

    Hwang, L.L.Y.; Ronca, N.; Solomon, N.A.; Steigman, J.

    1985-01-01

    Polyhydric complexes of Tc(V) show absorption bands near 500 nm, with molar absorptivity coefficients of about 100. The shorter-chain compounds like ethylene glycol produce complexes which quickly disproportionate to Tc(IV) (as TcO 2 ) and Tc(VII) (as TcO 4 - ) on acidification. The longer-chain ligands like mannitol and gluconate do not. However, while the mannitol complex shows no change in spectrum from pH 12 to pH 3, the gluconate and glucoheptonate compounds show a definite spectral change on acidification, starting at pH 5. Electrophoresis similarity showed a change in mobility with pH for Tc-glucoheptonate, but none for Tc-mannitol. It was concluded that the carboxylic acid group of glucoheptonate was not binding the technetium. In 25 molal choline chloride the glucoheptonate-Tc mole ratio was 1:1 or less. A similar result emerged from a similar experiment in methylcellosolve as solvent. (author)

  14. Electrolytic formation of technetium complexes with π-acceptor ligands

    International Nuclear Information System (INIS)

    Cerda, F.; Kremer, C.; Gambino, D.; Kremer, E.

    1994-01-01

    Electrolytic reduction of pertechnetate was performed in aqueous solution containing π-acceptor ligands. Cyanide and 1,10-phenanthroline were the selected ligands. In both cases, electrolyses produced a cathodic TcO 2 deposit and soluble Tc complexes. When cyanide was the ligand, the complexes formed were [Tc(CN) 6 ] 5- and [TcO 2 (CN) 4 ] 3- . When working with the amine, [Tc(phen) 3 ] 2+ and another positively charged species were found after reaction. Results are compared with previous studies with amines, and the usefulness of the electrolytic route to obtain Tc complexes is evaluated. (author) 11 refs.; 2 figs.; 1 tab

  15. Synthesis and study of new oxazoline-based ligands

    OpenAIRE

    Tilliet, Mélanie

    2008-01-01

    This thesis deals with the study of oxazoline-based ligands in metal-catalyzed asymmetric reactions. The first part describes the synthesis of six new bifunctinal pyridine-bis(oxazoline) ligands and their applications in asymmetric metal-catalysis. These ligands, in addition to a Lewis acid coordination site, are equipped with a Lewis basic part in the 4-position of the oxazoline rings. Dual activation by means of this system was probed in cyanide addition to aldehydes. The second part is con...

  16. NKG2D and its ligands in cancer.

    Science.gov (United States)

    Dhar, Payal; Wu, Jennifer D

    2018-04-01

    NKG2D is an activating immune receptor expressed by NK and effector T cells. Induced expression of NKG2D ligand on tumor cell surface during oncogenic insults renders cancer cells susceptible to immune destruction. In advanced human cancers, tumor cells shed NKG2D ligand to produce an immune soluble form as a means of immune evasion. Soluble NKG2D ligands have been associated with poor clinical prognosis in cancer patients. Harnessing NKG2D pathway is considered a viable avenue in cancer immunotherapy over recent years. In this review, we will discuss the progress and perspectives. Copyright © 2018. Published by Elsevier Ltd.

  17. Characteristics and generation of secondary jets and secondary gigantic jets

    Science.gov (United States)

    Lee, Li-Jou; Huang, Sung-Ming; Chou, Jung-Kung; Kuo, Cheng-Ling; Chen, Alfred B.; Su, Han-Tzong; Hsu, Rue-Rou; Frey, Harald U.; Takahashi, Yukihiro; Lee, Lou-Chuang

    2012-06-01

    Secondary transient luminous events (TLEs) recorded by the ISUAL-FORMOSAT2 mission can either be secondary jets or secondary gigantic jets (GJs), depending on their terminal altitudes. The secondary jets emerge from the cloud top beneath the preceding sprites and extend upward to the base of the sprites at ˜50 km. The secondary jets likely are negative electric discharges with vertically straight luminous columns, morphologically resembling the trailing jet of the type-I GJs. The number of luminous columns in a secondary jet seems to be affected by the size of the effective capacitor plate formed near the base of the preceding sprites and the charge distribution left behind by the sprite-inducing positive cloud-to-ground discharges. The secondary GJs originate from the cloud top under the shielding area of the preceding sprites, and develop upward to reach the lower ionosphere at ˜90 km. The observed morphology of the secondary GJs can either be the curvy shifted secondary GJs extending outside the region occupied by the preceding sprites or the straight pop-through secondary GJs developing through the center of the preceding circular sprites. A key factor in determining the terminal height of the secondary TLEs appears to be the local ionosphere boundary height that established by the preceding sprites. The abundance and the distribution of the negative charge in the thundercloud following the sprite-inducing positive cloud-to-ground discharges may play important role in the generation of the secondary TLEs.

  18. Recognition of GPCRs by peptide ligands and membrane compartments theory: structural studies of endogenous peptide hormones in membrane environment.

    Science.gov (United States)

    Sankararamakrishnan, Ramasubbu

    2006-04-01

    One of the largest family of cell surface proteins, G-protein coupled receptors (GPCRs) regulate virtually all known physiological processes in mammals. With seven transmembrane segments, they respond to diverse range of extracellular stimuli and represent a major class of drug targets. Peptidergic GPCRs use endogenous peptides as ligands. To understand the mechanism of GPCR activation and rational drug design, knowledge of three-dimensional structure of receptor-ligand complex is important. The endogenous peptide hormones are often short, flexible and completely disordered in aqueous solution. According to "Membrane Compartments Theory", the flexible peptide binds to the membrane in the first step before it recognizes its receptor and the membrane-induced conformation is postulated to bind to the receptor in the second step. Structures of several peptide hormones have been determined in membrane-mimetic medium. In these studies, micelles, reverse micelles and bicelles have been used to mimic the cell membrane environment. Recently, conformations of two peptide hormones have also been studied in receptor-bound form. Membrane environment induces stable secondary structures in flexible peptide ligands and membrane-induced peptide structures have been correlated with their bioactivity. Results of site-directed mutagenesis, spectroscopy and other experimental studies along with the conformations determined in membrane medium have been used to interpret the role of individual residues in the peptide ligand. Structural differences of membrane-bound peptides that belong to the same family but differ in selectivity are likely to explain the mechanism of receptor selectivity and specificity of the ligands. Knowledge of peptide 3D structures in membrane environment has potential applications in rational drug design.

  19. The Effects of Magnesium Ions on the Enzymatic Synthesis of Ligand-Bearing Artificial DNA by Template-Independent Polymerase

    Directory of Open Access Journals (Sweden)

    Yusuke Takezawa

    2016-06-01

    Full Text Available A metal-mediated base pair, composed of two ligand-bearing nucleotides and a bridging metal ion, is one of the most promising components for developing DNA-based functional molecules. We have recently reported an enzymatic method to synthesize hydroxypyridone (H-type ligand-bearing artificial DNA strands. Terminal deoxynucleotidyl transferase (TdT, a template-independent DNA polymerase, was found to oligomerize H nucleotides to afford ligand-bearing DNAs, which were subsequently hybridized through copper-mediated base pairing (H–CuII–H. In this study, we investigated the effects of a metal cofactor, MgII ion, on the TdT-catalyzed polymerization of H nucleotides. At a high MgII concentration (10 mM, the reaction was halted after several H nucleotides were appended. In contrast, at lower MgII concentrations, H nucleotides were further appended to the H-tailed product to afford longer ligand-bearing DNA strands. An electrophoresis mobility shift assay revealed that the binding affinity of TdT to the H-tailed DNAs depends on the MgII concentration. In the presence of excess MgII ions, TdT did not bind to the H-tailed strands; thus, further elongation was impeded. This is possibly because the interaction with MgII ions caused folding of the H-tailed strands into unfavorable secondary structures. This finding provides an insight into the enzymatic synthesis of longer ligand-bearing DNA strands.

  20. Formation of mixed ligand complexes of UO22+ involving some nitrogen and oxygen donor ligands

    International Nuclear Information System (INIS)

    Singh, Mamta; Ram Nayan

    1996-01-01

    The complexation reactions of UO 2 2+ ion with nitrogen and oxygen donor ligands, 1-amino-2-naphthol-4-sulphonic acid, o-aminophenol (ap), 2-hydroxybenzoic acid (sa), 3-carboxy-4-hydroxybenzenesulphonic acid (ss) and 1,2-dihydroxybenzene (ca) have been investigated in aqueous solution employing the pH-titration technique. Analysis of the experimental data recorded at 25 degC and at an ionic strength of 0.10 M KNO 3 indicates formation of binary, hydroxo and ternary complexes of uranium. Formation constant values of the existing species have been evaluated and the results have been discussed. (author). 21 refs., 2 figs., 2 tabs

  1. Causes of secondary headache (image)

    Science.gov (United States)

    Temporomandibular joint, or TMJ, dysfunction, can be a cause of secondary headache. Secondary headaches result from underlying disorders which produce pain as a symptom. The TMJ may become painful and dysfunctional as a result ...

  2. A Novel Bis(phosphido)pyridine [PNP] 2− Pincer Ligand and Its Potassium and Bis(dimethylamido)zirconium(IV) Complexes

    KAUST Repository

    Winston, Matthew S.

    2010-12-13

    A novel PNP bis(secondary phosphine)pyridine pincer ligand, 2,6-bis(2-(phenylphosphino)phenyl)pyridine, has been prepared in high yield, and the properties of the doubly deprotonated form as a ligand in K 4(PNP)2(THF)6 and (PNP)Zr(NMe2) 2 have been investigated. The neutral PNP ligand has been isolated as a mixture of noninterconverting diastereomers, due to the presence of two chirogenic phosphorus atoms of the secondary phopshines, but coordination of the dianionic form to potassium and zirconium allows for isolation of a single diastereomer in near-quantitative yield. The structure of a bis(dimethylamido) zirconium(IV) derivative of the bis(phosphido)pyridine ligand and DFT calculations suggest that the phosphides do not π-bond to early transition metals, likely due to geometric strain and possibly orbital size mismatch between phosphorus and zirconium. As a result, the soft phosphides are prone to formation of insoluble oligomers with substantial bridging of the phosphido lone pairs to other zirconium centers. © 2010 American Chemical Society.

  3. A Novel Bis(phosphido)pyridine [PNP] 2− Pincer Ligand and Its Potassium and Bis(dimethylamido)zirconium(IV) Complexes

    KAUST Repository

    Winston, Matthew S.; Bercaw, John E.

    2010-01-01

    A novel PNP bis(secondary phosphine)pyridine pincer ligand, 2,6-bis(2-(phenylphosphino)phenyl)pyridine, has been prepared in high yield, and the properties of the doubly deprotonated form as a ligand in K 4(PNP)2(THF)6 and (PNP)Zr(NMe2) 2 have been investigated. The neutral PNP ligand has been isolated as a mixture of noninterconverting diastereomers, due to the presence of two chirogenic phosphorus atoms of the secondary phopshines, but coordination of the dianionic form to potassium and zirconium allows for isolation of a single diastereomer in near-quantitative yield. The structure of a bis(dimethylamido) zirconium(IV) derivative of the bis(phosphido)pyridine ligand and DFT calculations suggest that the phosphides do not π-bond to early transition metals, likely due to geometric strain and possibly orbital size mismatch between phosphorus and zirconium. As a result, the soft phosphides are prone to formation of insoluble oligomers with substantial bridging of the phosphido lone pairs to other zirconium centers. © 2010 American Chemical Society.

  4. Secondary beams at GANIL

    International Nuclear Information System (INIS)

    Doubre, H.

    1992-01-01

    GANIL, a user's facility since 1983, can deliver a broad spectrum of heavy-ion beams, from He to U, to well-equipped experimental areas. Their very large intensities are to be exploited to produce secondary beams, either using the fragmentation method (beams at energy per nucleon larger than 30 MeV/u), or the ISOL method. With the latter one, these ions have to be re-accelerated. The project of a cyclotron as a post-accelerator is described. (author) 11 refs.; 7 figs.; 3 tabs

  5. Secondary Vertex Finder Algorithm

    CERN Document Server

    Heer, Sebastian; The ATLAS collaboration

    2017-01-01

    If a jet originates from a b-quark, a b-hadron is formed during the fragmentation process. In its dominant decay modes, the b-hadron decays into a c-hadron via the electroweak interaction. Both b- and c-hadrons have lifetimes long enough, to travel a few millimetres before decaying. Thus displaced vertices from b- and subsequent c-hadron decays provide a strong signature for a b-jet. Reconstructing these secondary vertices (SV) and their properties is the aim of this algorithm. The performance of this algorithm is studied with tt̄ events, requiring at least one lepton, simulated at 13 TeV.

  6. SECONDARY (ENDOCRINE HYPERTENSION: LECTURE

    Directory of Open Access Journals (Sweden)

    M. Yu. Yukina

    2016-01-01

    Full Text Available Hypertension is a  very common disease with high morbidity and reduction in quality of life. Endocrine disorders are the most common cause of secondary hypertension affecting ~3% of the population. Primary aldosteronism can be the cause of endocrine hypertension more often than other endocrine disorders. Other less common causes of endocrine hypertension include Cushing syndrome, pheochromocytoma, thyroid disorders, and hyperparathyroidism. Endocrine hypertension is potentially curable if the underlying cause is identified and treated accordingly. Younger age at manifestation of resistance to multiple antihypertensive drugs, together with other clinical signs of an endocrine disorder, should raise the suspicion and prompt the appropriate evaluation.

  7. Cytotoxicity of an 125I-labelled DNA ligand

    International Nuclear Information System (INIS)

    Karagiannis, T.C.; Lobachevsky, P.N.; Martin, R.F.

    2000-01-01

    The subcellular distribution and cytotoxicity of a DNA-binding ligand [ 125 I]-Hoechst 33258 following incubation of K562 cells with the drug was investigated. The ability of a radical scavenger, dimethyl sulphoxide, to protect cells from the 125 I-decay induced cell death was also studied. Three different concentrations and specific activities of the drug were used to provide different ligand : DNA binding ratios. The results demonstrated a trend toward improved delivery of the ligand to the nucleus and to chromatin at higher ligand concentrations, with concomitant increased sensitivity to 125 I-decay induced cytotoxicity and decreased protection by dimethyl sulphoxide. This correlation of radiobiological parameters with subcellular drug distribution is consistent with the classical dogma that attributes cytotoxicity to DNA double-stranded breakage in the vicinity of the site of decay, where the high LET nature of the damage confers minimal sensitivity to radical scavenging

  8. Epibatidine-derivatives: ligands for the neuronal nicotinic acetylcholine receptor

    International Nuclear Information System (INIS)

    Westera, G.; Patt, J.T.; Jankowski, K.; Bertrand, D.; Spang, J.; Schubiger, P.A.

    1997-01-01

    Epibatidine, isolated from the Ecuadorian frog Epipedobates tricolar, has been synthesized. 11 C-N-methyl derivate is investigated as useful nicotinergic receptor ligand by electrophysiological methods and in vivo mice experiments. (author) 2 figs., 7 refs

  9. PET and Hormone Receptor Ligands in Breast Cancer

    National Research Council Canada - National Science Library

    Gemignani, Mary

    2006-01-01

    .... To investigate this further, this project's objectives are: To evaluate the use of estrogen-like ligands labeled with positron emitters in preoperatively determining the ER status of breast cancer using PET...

  10. Unique advantages of organometallic supporting ligands for uranium complexes

    Energy Technology Data Exchange (ETDEWEB)

    Diaconescu, Paula L. [Univ. of California, Los Angeles, CA (United States); Garcia, Evan [Univ. of California, Los Angeles, CA (United States)

    2014-05-31

    The objective of our research project was to study the reactivity of uranium complexes supported by ferrocene-based ligands. In addition, this research provides training of graduate students as the next generation of actinide scientists.

  11. Unique advantages of organometallic supporting ligands for uranium complexes

    International Nuclear Information System (INIS)

    Diaconescu, Paula L.; Garcia, Evan

    2014-01-01

    The objective of our research project was to study the reactivity of uranium complexes supported by ferrocene-based ligands. In addition, this research provides training of graduate students as the next generation of actinide scientists.

  12. Ligand Binding Domain Protein in Tetracycline-Inducible Expression ...

    African Journals Online (AJOL)

    binding domain proteins in E. coli using a tetracycline inducible system. To allow for ... development of molecular ligands with improved therapeutic windows. Keywords: Nuclear receptor ..... functional recombinant cannabinoid receptor CB2 in ...

  13. related apoptosis-inducing ligand in transplastomic tobacco

    African Journals Online (AJOL)

    -inducing ligand (sTRAIL) can, as the whole length TRAIL protein, bind with its receptors and specifically induce the apoptosis of cancer cells; therefore, it has been developed as a potential therapeutic agent for various cancer treatments.

  14. Dysprosium complexes with the tetraphenylporphyrin macrocyclic ligand

    International Nuclear Information System (INIS)

    Martinez M, V.; Padilla, J.; Ramirez, F.M.

    1992-04-01

    In this report, the results obtained on the synthesis, characterization and study of the chemical behavior of dysprosium complex with the acetylacetone chelating agent (Hacac) and the tetraphenylporphyrin macrocyclic ligand (H 2 TFP) are given. Based on the literature but according to our necessities and interest, the appropriate methodology settled down from the synthesis of prime matters until the obtaining and characterization of the products. The acetyl acetonate complex was obtained of mono hydrated dysprosium [Dy(acac) 3 . H 2 0] and trihydrated [Dy(acac) 3 .3 H 2 0], the mono tetra phenyl porphyrinate [Dy(TFP)(acac). 2 ac] the double sandwich of the dysprosium porphyrinate [Dy(TFP) 2 ] and the triple sandwich of the dysprosium porphyrinate [Dy(TFP) 3 . 2 TCB] (TCB = trichlorobenzene). Its were characterized by their melting points, solubility, IR, UV, TGA and DTA both first and besides the techniques already mentioned for NMR'H, RPE and Magnetic susceptibility the three last complexes. From the spectroscopic point of view, IR and RPE its suggested the existence of a complex of inverse mixed valence [Dy(TFP) 2- (TFP) 1- ] for the Dy(TFP) 2 as a result of the existence of the free radical (TFP' 1- and that it was not in none of the other porphyrin compounds. In the NMR'H spectra of the compounds were not observed signals in the region from 0 to 10 ppm that which shows that the dysprosium complexes in special those of the porphyrin type are highly paramagnetic and its could be used as displacement reagents, creators of images and contrast agents of great utility in these days in studies of NMR, technique today by today used in medical diagnoses. (Author)

  15. Tetrapyrroles as Endogenous TSPO Ligands in Eukaryotes and Prokaryotes: Comparisons with Synthetic Ligands

    Directory of Open Access Journals (Sweden)

    Leo Veenman

    2016-06-01

    Full Text Available The 18 kDa translocator protein (TSPO is highly 0conserved in eukaryotes and prokaryotes. Since its discovery in 1977, numerous studies established the TSPO’s importance for life essential functions. For these studies, synthetic TSPO ligands typically are applied. Tetrapyrroles present endogenous ligands for the TSPO. Tetrapyrroles are also evolutionarily conserved and regulate multiple functions. TSPO and tetrapyrroles regulate each other. In animals TSPO-tetrapyrrole interactions range from effects on embryonic development to metabolism, programmed cell death, response to stress, injury and disease, and even to life span extension. In animals TSPOs are primarily located in mitochondria. In plants TSPOs are also present in plastids, the nuclear fraction, the endoplasmic reticulum, and Golgi stacks. This may contribute to translocation of tetrapyrrole intermediates across organelles’ membranes. As in animals, plant TSPO binds heme and protoporphyrin IX. TSPO-tetrapyrrole interactions in plants appear to relate to development as well as stress conditions, including salt tolerance, abscisic acid-induced stress, reactive oxygen species homeostasis, and finally cell death regulation. In bacteria, TSPO is important for switching from aerobic to anaerobic metabolism, including the regulation of photosynthesis. As in mitochondria, in bacteria TSPO is located in the outer membrane. TSPO-tetrapyrrole interactions may be part of the establishment of the bacterial-eukaryote relationships, i.e., mitochondrial-eukaryote and plastid-plant endosymbiotic relationships.

  16. A new class of modular chiral ligands with fluxional groups.

    Science.gov (United States)

    Sibi, Mukund P; Zhang, Ruzhou; Manyem, Shankar

    2003-08-06

    In ligand design for asymmetric catalysis, the usual norm is to derive the face shielding elements from a chiral source. New ligands in which the face shielding is determined by fluxional groups are introduced. Their design, modular synthesis, and experiments to demonstrate the significance of the fluxional groups are discussed. The advantage is that the fluxional groups, introduced at a later stage, allow for simple tuning of the face shielding group.

  17. Reversible Size Control of Silver Nanoclusters via Ligand-exchange

    KAUST Repository

    Bootharaju, Megalamane Siddaramappa

    2015-05-21

    The properties of atomically monodisperse noble metal nanoclusters (NCs) are intricately intertwined with their precise molecular formula. The vast majority of size-specific NC syntheses start from the reduction of the metal salt and thiol ligand mixture. Only in gold was it recently shown that ligand-exchange could induce the growth of NCs from one atomically precise species to another; a process of yet unknown reversibility. Here, we present a process for the ligand-exchange-induced growth of atomically precise silver NCs, in a biphasic liquid-liquid system, which is particularly of interest because of its complete reversibility and ability to occur at room temperature. We explore this phenomenon in-depth using Ag35(SG)18 [SG= glutathionate] and Ag44(4-FTP)30 [4-FTP= 4-fluorothiophenol] as model systems. We show that the ligand-exchange conversion of Ag35(SG)18 into Ag44(4-FTP)30 is rapid (< 5 min) and direct, while the reverse process proceeds slowly through intermediate cluster sizes. We adapt a recently developed theory of reverse Ostwald ripening to model the NCs’ interconvertibility. The model’s predictions are in good agreement with the experimental observations, and they highlight the importance of small changes in the ligand-metal binding energy in determining the final equilibrium NC size. Based on the insight provided by this model, we demonstrated experimentally that by varying the choice of ligands, ligand-exchange can be used to obtain different sized NCs. The findings in this work establish ligand-exchange as a versatile tool for tuning cluster sizes.

  18. Ligand-promoted protein folding by biased kinetic partitioning.

    Science.gov (United States)

    Hingorani, Karan S; Metcalf, Matthew C; Deming, Derrick T; Garman, Scott C; Powers, Evan T; Gierasch, Lila M

    2017-04-01

    Protein folding in cells occurs in the presence of high concentrations of endogenous binding partners, and exogenous binding partners have been exploited as pharmacological chaperones. A combined mathematical modeling and experimental approach shows that a ligand improves the folding of a destabilized protein by biasing the kinetic partitioning between folding and alternative fates (aggregation or degradation). Computationally predicted inhibition of test protein aggregation and degradation as a function of ligand concentration are validated by experiments in two disparate cellular systems.

  19. Ligand assisted cleavage of uranium oxo-clusters

    Energy Technology Data Exchange (ETDEWEB)

    Nocton, Gregory; Pecaut, Jacques; Mazzanti, Marinella [Laboratoire de Reconnaissance Ionique et Chimie de Coordination, Service de Chimie Inorganique et Biologique, UMR-E 3 CEA-UJF, CEA/DSM/INAC, CEA-Grenoble, 38054 Grenoble, Cedex 09 (France); Filinchuk, Yaroslav [Swiss Norwegian Beam Lines (SNBL) at the European Synchrotron Radiation Facility (ESRF), rue Jules Horowitz, 38043 Grenoble (France)

    2010-07-01

    Dibenzoylmethanate replaces the bridging triflate ligands in uranium triflate poly-oxo-clusters and cleaves the U{sub 12}O{sub 20} core yielding the new [U{sub 6}O{sub 4}(OH){sub 4}({eta}-dbm){sub 12}] dibenzoylmethanate (dbm{sup -}) cluster which slowly dissociates into a monomeric complex. This reactivity demonstrates the importance of bridging ligands in stabilizing uranium poly-oxo-clusters. (authors)

  20. Reversible Size Control of Silver Nanoclusters via Ligand-exchange

    KAUST Repository

    Bootharaju, Megalamane Siddaramappa; Burlakov, Victor M.; Besong, Tabot M.D.; Joshi, Chakra Prasad; AbdulHalim, L; Black, David; Whetten, Robert; Goriely, Alain; Bakr, Osman

    2015-01-01

    The properties of atomically monodisperse noble metal nanoclusters (NCs) are intricately intertwined with their precise molecular formula. The vast majority of size-specific NC syntheses start from the reduction of the metal salt and thiol ligand mixture. Only in gold was it recently shown that ligand-exchange could induce the growth of NCs from one atomically precise species to another; a process of yet unknown reversibility. Here, we present a process for the ligand-exchange-induced growth of atomically precise silver NCs, in a biphasic liquid-liquid system, which is particularly of interest because of its complete reversibility and ability to occur at room temperature. We explore this phenomenon in-depth using Ag35(SG)18 [SG= glutathionate] and Ag44(4-FTP)30 [4-FTP= 4-fluorothiophenol] as model systems. We show that the ligand-exchange conversion of Ag35(SG)18 into Ag44(4-FTP)30 is rapid (< 5 min) and direct, while the reverse process proceeds slowly through intermediate cluster sizes. We adapt a recently developed theory of reverse Ostwald ripening to model the NCs’ interconvertibility. The model’s predictions are in good agreement with the experimental observations, and they highlight the importance of small changes in the ligand-metal binding energy in determining the final equilibrium NC size. Based on the insight provided by this model, we demonstrated experimentally that by varying the choice of ligands, ligand-exchange can be used to obtain different sized NCs. The findings in this work establish ligand-exchange as a versatile tool for tuning cluster sizes.

  1. Models of protein–ligand crystal structures: trust, but verify

    Science.gov (United States)

    Deller, Marc C.

    2015-01-01

    X-ray crystallography provides the most accurate models of protein–ligand structures. These models serve as the foundation of many computational methods including structure prediction, molecular modelling, and structure-based drug design. The success of these computational methods ultimately depends on the quality of the underlying protein–ligand models. X-ray crystallography offers the unparalleled advantage of a clear mathematical formalism relating the experimental data to the protein–ligand model. In the case of X-ray crystallography, the primary experimental evidence is the electron density of the molecules forming the crystal. The first step in the generation of an accurate and precise crystallographic model is the interpretation of the electron density of the crystal, typically carried out by construction of an atomic model. The atomic model must then be validated for fit to the experimental electron density and also for agreement with prior expectations of stereochemistry. Stringent validation of protein–ligand models has become possible as a result of the mandatory deposition of primary diffraction data, and many computational tools are now available to aid in the validation process. Validation of protein–ligand complexes has revealed some instances of overenthusiastic interpretation of ligand density. Fundamental concepts and metrics of protein–ligand quality validation are discussed and we highlight software tools to assist in this process. It is essential that end users select high quality protein–ligand models for their computational and biological studies, and we provide an overview of how this can be achieved. PMID:25665575

  2. Metallogel formation in aqueous DMSO by perfluoroalkyl decorated terpyridine ligands.

    Science.gov (United States)

    Tatikonda, Rajendhraprasad; Bhowmik, Sandip; Rissanen, Kari; Haukka, Matti; Cametti, Massimo

    2016-08-09

    Terpyridine based ligands 1 and 2, decorated with a C8F17 perfluorinated tag, are able to form stable thermoreversible gels in the presence of several d-block metal chloride salts. The gel systems obtained have been characterized by NMR, X-ray diffraction, electron microscopies and Tgel experiments in order to gain insights into the observed different behaviour of the two similar ligands, also in terms of the effect of additional common anionic species.

  3. [Secondary osteoporosis in gynecology].

    Science.gov (United States)

    Taguchi, Y; Gorai, I

    1998-06-01

    Several diseases and medications are known to induce secondary osteoporosis. Among them, same situations are related to gynecological field. They include Turner's syndrome, anorexia nervosa, ovarian dysfunction, oophorectomy, GnRH agonist therapy, and osteoporosis associated with pregnancy. We briefly describe these secondary osteoporosis in this article as follows. Several studies have found osteoporosis to be a common complication of Turner's syndrome and hormone replacement therapy has been used as a possible management; in anorexic patient, low body weight, prolonged amenorrhea, early onset of anorexia nervosa, and hypercortisolism have been reported to be risks for bone demineralization; since oophorectomy which is a common intervention in gynecology leads osteoporosis, it is important to prevent osteoporosis caused by surgery as well as postmenopausal osteoporosis; GnRH agonist, which induces estrogen deficient state and affect bone mass, is commonly used as a management for endometriosis and leiomyoma of uterus; associated with pregnancy, post-pregnancy spinal osteoporosis and transient osteoporosis of the hip are clinically considered to be important and heparin therapy and magnesium sulfate therapy are commonly employed during pregnancy, affecting calcium homeostasis.

  4. Ligand recognition by RAR and RXR receptors: binding and selectivity.

    Science.gov (United States)

    Sussman, Fredy; de Lera, Angel R

    2005-10-06

    Fundamental biological functions, most notably embriogenesis, cell growth, cell differentiation, and cell apoptosis, are in part regulated by a complex genomic network that starts with the binding (and activation) of retinoids to their cognate receptors, members of the superfamily of nuclear receptors. We have studied ligand recognition of retinoic receptors (RXRalpha and RARgamma) using a molecular-mechanics-based docking method. The protocol used in this work is able to rank the affinity of pairs of ligands for a single retinoid receptor, the highest values corresponding to those that adapt better to the shape of the binding site and generate the optimal set of electrostatic and apolar interactions with the receptor. Moreover, our studies shed light onto some of the energetic contributions to retinoid receptor ligand selectivity. In this regard we show that there is a difference in polarity between the binding site regions that anchor the carboxylate in RAR and RXR, which translates itself into large differences in the energy of interaction of both receptors with the same ligand. We observe that the latter energy change is canceled off by the solvation energy penalty upon binding. This energy compensation is borne out as well by experiments that address the effect of site-directed mutagenesis on ligand binding to RARgamma. The hypothesis that the difference in binding site polarity might be exploited to build RXR-selective ligands is tested with some compounds having a thiazolidinedione anchoring group.

  5. Predicting Efficient Antenna Ligands for Tb(III) Emission

    Energy Technology Data Exchange (ETDEWEB)

    Samuel, Amanda P.S.; Xu, Jide; Raymond, Kenneth

    2008-10-06

    A series of highly luminescent Tb(III) complexes of para-substituted 2-hydroxyisophthalamide ligands (5LI-IAM-X) has been prepared (X = H, CH{sub 3}, (C=O)NHCH{sub 3}, SO{sub 3}{sup -}, NO{sub 2}, OCH{sub 3}, F, Cl, Br) to probe the effect of substituting the isophthalamide ring on ligand and Tb(III) emission in order to establish a method for predicting the effects of chromophore modification on Tb(III) luminescence. The energies of the ligand singlet and triplet excited states are found to increase linearly with the {pi}-withdrawing ability of the substituent. The experimental results are supported by time-dependent density functional theory (TD-DFT) calculations performed on model systems, which predict ligand singlet and triplet energies within {approx}5% of the experimental values. The quantum yield ({Phi}) values of the Tb(III) complex increases with the triplet energy of the ligand, which is in part due to the decreased non-radiative deactivation caused by thermal repopulation of the triplet. Together, the experimental and theoretical results serve as a predictive tool that can be used to guide the synthesis of ligands used to sensitize lanthanide luminescence.

  6. The affinity plutonium(IV) for nitrogen donor ligands

    International Nuclear Information System (INIS)

    Jarvis, N.V.; Hancock, R.D.

    1994-01-01

    Established ligand design principles are used to predict the solution chemistry of Pu(IV) with nitrogen donor ligands which do not contain carboxylate donors. pK a 's of the nitrogen donors are lowered by addition of hydroxyalkyl groups causing Pu(IV) to have a greater affinity for these ligands than for hydroxide. Potentiometric studies using the ligands N,N,N'N',N''-pentakis(2-hydroxypropyl)-1,4,7-triazaheptane; N,N,N',N',N''-pentakis(2-hydroxyethyl)-1,4,7-triazaheptane; N,N,N',N',N'-tetrakis(2-hydroxyethyl)-1,2-diaminoethane; N,N,N',N'-tetrakis(2-hydroxyethyl)-trans-1,2-diaminocyclohexane; 1,4,8,11-tetrakis(2-hydroxyethyl)-1,4,8,11-tetraazacyclotetradecane and N,N-bis(2-hydroxyethyl)glycine with Pu(IV) showed that Pu(IV) has a considerable aqueous solution chemistry with these ligands. Data were processed by the ESTA library of programs and stability constants for all the systems are reported. Implications for selective ligand design for Pu(IV) are discussed. (orig.)

  7. Solvent effect on thermodynamics of Ag(I) coordination to tripodal polypyridine ligands

    DEFF Research Database (Denmark)

    Del Piero, Silvia; Melchior, Andrea; Menotti, Davide

    2009-01-01

      An investigation on the thermodynamics of complex formation between Ag(I) ion and different tripodal ligands (tris[(2-pyridyl)methyl]amine) (TPA) and 6,6'-bis[bis(2-pyridylmethyl)aminomethyl]-2,2'-bipyridine (BTPA) has been carried out in the aprotic solvents dimethylsulfoxide (DMSO) and dimeth......  An investigation on the thermodynamics of complex formation between Ag(I) ion and different tripodal ligands (tris[(2-pyridyl)methyl]amine) (TPA) and 6,6'-bis[bis(2-pyridylmethyl)aminomethyl]-2,2'-bipyridine (BTPA) has been carried out in the aprotic solvents dimethylsulfoxide (DMSO......)ethyl)amine  (Me3TREN) as a result of  combination of structural rigidity of TPA and lower s-donor ability of pyridinic moieties with respect to primary and secondary amines. The same trend is found if the stability of Ag(I) complex with TPA is compared with that of tris(2-(dimethylamino)ethyl)amine  (ME6TREN...... is largely influenced by the different solvational properties of the solvents towards Ag(I) ion rather than by the significative difference in the dielectric constants. Udgivelsesdato: Oktober...

  8. Fingerprint-Based Machine Learning Approach to Identify Potent and Selective 5-HT2BR Ligands

    Directory of Open Access Journals (Sweden)

    Krzysztof Rataj

    2018-05-01

    Full Text Available The identification of subtype-selective GPCR (G-protein coupled receptor ligands is a challenging task. In this study, we developed a computational protocol to find compounds with 5-HT2BR versus 5-HT1BR selectivity. Our approach employs the hierarchical combination of machine learning methods, docking, and multiple scoring methods. First, we applied machine learning tools to filter a large database of druglike compounds by the new Neighbouring Substructures Fingerprint (NSFP. This two-dimensional fingerprint contains information on the connectivity of the substructural features of a compound. Preselected subsets of the database were then subjected to docking calculations. The main indicators of compounds’ selectivity were their different interactions with the secondary binding pockets of both target proteins, while binding modes within the orthosteric binding pocket were preserved. The combined methodology of ligand-based and structure-based methods was validated prospectively, resulting in the identification of hits with nanomolar affinity and ten-fold to ten thousand-fold selectivities.

  9. Molecular mechanism of ligand recognition by membrane transport protein, Mhp1

    Science.gov (United States)

    Simmons, Katie J; Jackson, Scott M; Brueckner, Florian; Patching, Simon G; Beckstein, Oliver; Ivanova, Ekaterina; Geng, Tian; Weyand, Simone; Drew, David; Lanigan, Joseph; Sharples, David J; Sansom, Mark SP; Iwata, So; Fishwick, Colin WG; Johnson, A Peter; Cameron, Alexander D; Henderson, Peter JF

    2014-01-01

    The hydantoin transporter Mhp1 is a sodium-coupled secondary active transport protein of the nucleobase-cation-symport family and a member of the widespread 5-helix inverted repeat superfamily of transporters. The structure of Mhp1 was previously solved in three different conformations providing insight into the molecular basis of the alternating access mechanism. Here, we elucidate detailed events of substrate binding, through a combination of crystallography, molecular dynamics, site-directed mutagenesis, biochemical/biophysical assays, and the design and synthesis of novel ligands. We show precisely where 5-substituted hydantoin substrates bind in an extended configuration at the interface of the bundle and hash domains. They are recognised through hydrogen bonds to the hydantoin moiety and the complementarity of the 5-substituent for a hydrophobic pocket in the protein. Furthermore, we describe a novel structure of an intermediate state of the protein with the external thin gate locked open by an inhibitor, 5-(2-naphthylmethyl)-L-hydantoin, which becomes a substrate when leucine 363 is changed to an alanine. We deduce the molecular events that underlie acquisition and transport of a ligand by Mhp1. PMID:24952894

  10. Radioactive heavy ion secondary beams

    International Nuclear Information System (INIS)

    Bimbot, R.

    1987-01-01

    The production of secondary radioactive beams at GANIL using the LISE spectrometer is reviewed. The experimental devices, and secondary beam characteristics are summarized. Production of neutron rich secondary beams was studied for the systems Ar40 + Be at 44 MeV/u, and 018 + Be at 45 and 65 MeV/u. Partial results were also obtained for the system Ne22 + Ta at 45 MeV/u. Experiments using secondary beams are classified into two categories: those which correspond to fast transfer of nuclei from the production target to a well shielded observation point; and those in which the radioactive beam interacts with a secondary target

  11. A Ferrocene-Based Catecholamide Ligand: the Consequences of Ligand Swivel for Directed Supramolecular Self-Assembly

    Energy Technology Data Exchange (ETDEWEB)

    Mugridge, Jeffrey; Fiedler, Dorothea; Raymond, Kenneth

    2010-02-04

    A ferrocene-based biscatecholamide ligand was prepared and investigated for the formation of metal-ligand supramolecular assemblies with different metals. Reaction with Ge(IV) resulted in the formation of a variety of Ge{sub n}L{sub m} coordination complexes, including [Ge{sub 2}L{sub 3}]{sup 4-} and [Ge{sub 2}L{sub 2}({mu}-OMe){sub 2}]{sup 2-}. The ligand's ability to swivel about the ferrocenyl linker and adopt different conformations accounts for formation of many different Ge{sub n}L{sub m} species. This study demonstrates why conformational ligand rigidity is essential in the rational design and directed self-assembly of supramolecular complexes.

  12. Pd(II)-Catalyzed Hydroxyl-Directed C–H Olefination Enabled by Mono-Protected Amino Acid Ligands

    Science.gov (United States)

    Lu, Yi; Wang, Dong-Hui; Engle, Keary M.

    2010-01-01

    A novel Pd(II)-catalyzed ortho-C–H olefination protocol has been developed using spatially remote, unprotected tertiary, secondary, and primary alcohols as the directing groups. Mono-N-protected amino acid ligands were found to promote the reaction, and an array of olefin coupling partners could be used. When electron-deficient alkenes were used, the resulting olefinated intermediates underwent subsequent Pd(II)-catalyzed oxidative intramolecular cyclization to give the corresponding pyran products, which could be converted into ortho-alkylated alcohols under hydrogenolysis conditions. The mechanistic details of the oxidative cyclization step are discussed and situated in the context of the overall catalytic cycle. PMID:20359184

  13. Quantitative analysis of protein-ligand interactions by NMR.

    Science.gov (United States)

    Furukawa, Ayako; Konuma, Tsuyoshi; Yanaka, Saeko; Sugase, Kenji

    2016-08-01

    Protein-ligand interactions have been commonly studied through static structures of the protein-ligand complex. Recently, however, there has been increasing interest in investigating the dynamics of protein-ligand interactions both for fundamental understanding of the underlying mechanisms and for drug development. NMR is a versatile and powerful tool, especially because it provides site-specific quantitative information. NMR has widely been used to determine the dissociation constant (KD), in particular, for relatively weak interactions. The simplest NMR method is a chemical-shift titration experiment, in which the chemical-shift changes of a protein in response to ligand titration are measured. There are other quantitative NMR methods, but they mostly apply only to interactions in the fast-exchange regime. These methods derive the dissociation constant from population-averaged NMR quantities of the free and bound states of a protein or ligand. In contrast, the recent advent of new relaxation-based experiments, including R2 relaxation dispersion and ZZ-exchange, has enabled us to obtain kinetic information on protein-ligand interactions in the intermediate- and slow-exchange regimes. Based on R2 dispersion or ZZ-exchange, methods that can determine the association rate, kon, dissociation rate, koff, and KD have been developed. In these approaches, R2 dispersion or ZZ-exchange curves are measured for multiple samples with different protein and/or ligand concentration ratios, and the relaxation data are fitted to theoretical kinetic models. It is critical to choose an appropriate kinetic model, such as the two- or three-state exchange model, to derive the correct kinetic information. The R2 dispersion and ZZ-exchange methods are suitable for the analysis of protein-ligand interactions with a micromolar or sub-micromolar dissociation constant but not for very weak interactions, which are typical in very fast exchange. This contrasts with the NMR methods that are used

  14. Biotechnological Fluorescent Ligands of the Bradykinin B1 Receptor: Protein Ligands for a Peptide Receptor.

    Directory of Open Access Journals (Sweden)

    Xavier Charest-Morin

    Full Text Available The bradykinin (BK B1 receptor (B1R is a peculiar G protein coupled receptor that is strongly regulated to the point of being inducible in immunopathology. Limited clinical evidence suggests that its expression in peripheral blood mononuclear cells is a biomarker of active inflammatory states. In an effort to develop a novel imaging/diagnostic tool, we report the rational design and testing of a fusion protein that is a ligand of the human B1R but not likely to label peptidases. This ligand is composed of a fluorescent protein (FP (enhanced green FP [EGFP] or mCherry prolonged at its N-terminus by a spacer peptide and a classical peptide agonist or antagonist (des-Arg9-BK, [Leu8]des-Arg9-BK, respectively. The design of the spacer-ligand joint peptide was validated by a competition assay for [3H]Lys-des-Arg9-BK binding to the human B1R applied to 4 synthetic peptides of 18 or 19 residues. The labeling of B1R-expressing cells with EGFP or mCherry fused with 7 of such peptides was performed in parallel (microscopy. Both assays indicated that the best design was FP-(Asn-Glyn-Lys-des-Arg9-BK; n = 15 was superior to n = 5, suggesting benefits from minimizing steric hindrance between the FP and the receptor. Cell labeling concerned mostly plasma membranes and was inhibited by a B1R antagonist. EGFP-(Asn-Gly15-Lys-des-Arg9-BK competed for the binding of [3H]Lys-des-Arg9-BK to human recombinant B1R, being only 10-fold less potent than the unlabeled form of Lys-des-Arg9-BK to do so. The fusion protein did not label HEK 293a cells expressing recombinant human BK B2 receptors or angiotensin converting enzyme. This study identifies a modular C-terminal sequence that can be adapted to protein cargoes, conferring high affinity for the BK B1R, with possible applications in diagnostic cytofluorometry, histology and drug delivery (e.g., in oncology.

  15. Transitions in Secondary Education

    DEFF Research Database (Denmark)

    Larsen, Britt Østergaard; Jensen, Leif; Pilegaard Jensen, Torben

    2014-01-01

    statistical model of educational progression. By using this method, we parcel educational attainment into a series of transitions and the model is able to control for educational selection and unobserved heterogeneity. We apply counterfactual analyses to allow a formal decomposition of the effects of social......The purpose of this article is to investigate educational choices and attainment of children who experience social problems during their upbringing. The study explores the extent to which social problems can help explain the gaps in entry and dropout rates in upper secondary education in Denmark...... between students from different socioeconomic backgrounds. Population-based registers are used to include information on family upbringing, e.g. alcohol abuse, criminality, use of psychopharmaca and out-of-home placement. We estimate a parsimonious version of Cameron and Heckman's (2001) dynamic...

  16. [Secondary orbital lymphoma].

    Science.gov (United States)

    Basanta, I; Sevillano, C; Álvarez, M D

    2015-09-01

    A case is presented of an 85 year-old Caucasian female with lymphoma that recurred in the orbit (secondary ocular adnexal lymphoma). The orbital tumour was a diffuse large B-cell lymphoma according to the REAL classification (Revised European-American Lymphoma Classification). Orbital lymphomas are predominantly B-cell proliferations of a variety of histological types, and most are low-grade tumours. Patients are usually middle-aged or elderly, and it is slightly more common in women. A palpable mass, proptosis and blepharoptosis are the most common signs of presentation. Copyright © 2011 Sociedad Española de Oftalmología. Published by Elsevier España, S.L.U. All rights reserved.

  17. HANARO secondary coolant management

    International Nuclear Information System (INIS)

    Kim, Seon Duk.

    1998-02-01

    In this report, the basic theory for management of water quality, environmental factors influencing to the coolant, chemicals and its usage for quality control of coolant are mentioned, and water balance including the loss rate by evaporation (34.3 m 3 /hr), discharge rate (12.665 m 3 /hr), concentration ratio and feed rate (54.1 m 3 /hr) are calculated at 20 MW operation. Also, the analysis data of HANSU Limited for HANARO secondary coolant (feed water and circulating coolant) - turbidity, pH, conductivity, M-alkalinity, Ca-hardness, chloride ion, total iron ion, phosphoric ion and conversion rate are reviewed. It is confirmed that the feed water has good quality and the circulating coolant has been maintained within the control specification in general, but some items exceeded the control specification occasionally. Therefore it is judged that more regular discharge of coolant is needed. (author). 6 refs., 17 tabs., 18 figs

  18. New secondary energy systems

    International Nuclear Information System (INIS)

    Schulten, R.

    1977-01-01

    As an introduction, the FRG's energy industry situation is described, secondary energy systems to be taken into consideration are classified, and appropriate market requirements are analyzed. Dealt with is district heating, i.e. the direct transport of heat by means of circulating media, and long-distance energy, i.e. the long-distance energy transport by means of chemical conversion in closed- or open-cycle systems. In closed-cycle systems heat is transported in the form of chemical latent energy. In contrast to this, chemical energy is transported in open-cycle systems in the form of fuel gases produced by coal gasification or by thermochemical water splitting. (GG) [de

  19. Essential role of conformational selection in ligand binding.

    Science.gov (United States)

    Vogt, Austin D; Pozzi, Nicola; Chen, Zhiwei; Di Cera, Enrico

    2014-02-01

    Two competing and mutually exclusive mechanisms of ligand recognition - conformational selection and induced fit - have dominated our interpretation of ligand binding in biological macromolecules for almost six decades. Conformational selection posits the pre-existence of multiple conformations of the macromolecule from which the ligand selects the optimal one. Induced fit, on the other hand, postulates the existence of conformational rearrangements of the original conformation into an optimal one that are induced by binding of the ligand. In the former case, conformational transitions precede the binding event; in the latter, conformational changes follow the binding step. Kineticists have used a facile criterion to distinguish between the two mechanisms based on the dependence of the rate of relaxation to equilibrium, kobs, on the ligand concentration, [L]. A value of kobs decreasing hyperbolically with [L] has been seen as diagnostic of conformational selection, while a value of kobs increasing hyperbolically with [L] has been considered diagnostic of induced fit. However, this simple conclusion is only valid under the rather unrealistic assumption of conformational transitions being much slower than binding and dissociation events. In general, induced fit only produces values of kobs that increase with [L] but conformational selection is more versatile and is associated with values of kobs that increase with, decrease with or are independent of [L]. The richer repertoire of kinetic properties of conformational selection applies to kinetic mechanisms with single or multiple saturable relaxations and explains the behavior of nearly all experimental systems reported in the literature thus far. Conformational selection is always sufficient and often necessary to account for the relaxation kinetics of ligand binding to a biological macromolecule and is therefore an essential component of any binding mechanism. On the other hand, induced fit is never necessary and

  20. Ligand-specific conformational changes in the alpha1 glycine receptor ligand-binding domain

    DEFF Research Database (Denmark)

    Pless, Stephan Alexander; Lynch, Joseph W

    2009-01-01

    , and by the antagonist, strychnine. Voltage-clamp fluorometry involves labeling introduced cysteines with environmentally sensitive fluorophores and inferring structural rearrangements from ligand-induced fluorescence changes. In the inner beta-sheet, we labeled residues in loop 2 and in binding domain loops D and E....... At each position, strychnine and glycine induced distinct maximal fluorescence responses. The pre-M1 domain responded similarly; at each of four labeled positions glycine produced a strong fluorescence signal, whereas strychnine did not. This suggests that glycine induces conformational changes...... in the inner beta-sheet and pre-M1 domain that may be important for activation, desensitization, or both. In contrast, most labeled residues in loops C and F yielded fluorescence changes identical in magnitude for glycine and strychnine. A notable exception was H201C in loop C. This labeled residue responded...

  1. Microassay for measurement of binding of radiolabelled ligands to cell surface molecules

    International Nuclear Information System (INIS)

    Woof, J.M.; Burton, D.R.

    1988-01-01

    An improved technique for measuring the binding of radiolabelled ligands to cell surface molecules has been developed by modification of a procedure using centrifugation through a water-immiscible oil to separate free and cell-bound ligand. It maximises the percentage of ligand bound since cell-bound and free ligand can be separated easily and reproducibly even when very small reaction volumes are used. This permits low levels of ligand radiolabelling and relatively low numbers of cells to be used

  2. G-Quadruplex Identification in the Genome of Protozoan Parasites Points to Naphthalene Diimide Ligands as New Antiparasitic Agents.

    Science.gov (United States)

    Belmonte-Reche, Efres; Martínez-García, Marta; Guédin, Aurore; Zuffo, Michela; Arévalo-Ruiz, Matilde; Doria, Filippo; Campos-Salinas, Jenny; Maynadier, Marjorie; López-Rubio, José Juan; Freccero, Mauro; Mergny, Jean-Louis; Pérez-Victoria, José María; Morales, Juan Carlos

    2018-02-08

    G-quadruplexes (G4) are DNA secondary structures that take part in the regulation of gene expression. Putative G4 forming sequences (PQS) have been reported in mammals, yeast, bacteria, and viruses. Here, we present PQS searches on the genomes of T. brucei, L. major, and P. falciparum. We found telomeric sequences and new PQS motifs. Biophysical experiments showed that EBR1, a 29 nucleotide long highly repeated PQS in T. brucei, forms a stable G4 structure. G4 ligands based on carbohydrate conjugated naphthalene diimides (carb-NDIs) that bind G4's including hTel could bind EBR1 with selectivity versus dsDNA. These ligands showed important antiparasitic activity. IC 50 values were in the nanomolar range against T. brucei with high selectivity against MRC-5 human cells. Confocal microscopy confirmed these ligands localize in the nucleus and kinetoplast of T. brucei suggesting they can reach their potential G4 targets. Cytotoxicity and zebrafish toxicity studies revealed sugar conjugation reduces intrinsic toxicity of NDIs.

  3. Localization of the fourth membrane spanning domain as a ligand binding site in the human platelet α2-adrenergic receptor

    International Nuclear Information System (INIS)

    Matsui, Hiroaki; Lefkowitz, R.J.; Caron, M.G.; Regan, J.W.

    1989-01-01

    The human platelet α 2 -adrenergic receptor is an integral membrane protein which binds epinephrine. The gene for this receptor has been cloned, and the primary structure is thus known. A model of its secondary structure predicts that the receptor has seven transmembrane spanning domains. By covalent labeling and peptide mapping, the authors have identified a region of the receptor that is directly involved with ligand binding. Partially purified preparations of the receptor were covalently radiolabeled with either of two specific photoaffinity ligands: [ 3 H]SKF 102229 (an antagonist) or p-azido[ 3 H]clonidine (an agonist). The radiolabeled receptors were then digested with specific endopeptidases, and peptides containing the covalently bound radioligands were identified. Lysylendopeptidase treatment of [ 3 H]SKF 102229 labeled receptor yielded one peptide of M r 2400 as the product of a complete digest. Endopeptidase Arg-C gave a labeled peptide of M r 4000, which was further digested to the M r 2400 peptide by additional treatment with lysylendopeptidase. Using p-azido[ 3 H]clonidine-labeled receptor, a similar M r 2400 peptide was obtained by lysylendopeptidase cleavage. This M r 2400 peptide corresponds to the fourth transmembrane spanning domain of the receptor. These data suggest that this region forms part of the ligand binding domain of the human platelet α 2 -adrenergic receptor

  4. Using chemical shift perturbation to characterise ligand binding.

    Science.gov (United States)

    Williamson, Mike P

    2013-08-01

    Chemical shift perturbation (CSP, chemical shift mapping or complexation-induced changes in chemical shift, CIS) follows changes in the chemical shifts of a protein when a ligand is added, and uses these to determine the location of the binding site, the affinity of the ligand, and/or possibly the structure of the complex. A key factor in determining the appearance of spectra during a titration is the exchange rate between free and bound, or more specifically the off-rate koff. When koff is greater than the chemical shift difference between free and bound, which typically equates to an affinity Kd weaker than about 3μM, then exchange is fast on the chemical shift timescale. Under these circumstances, the observed shift is the population-weighted average of free and bound, which allows Kd to be determined from measurement of peak positions, provided the measurements are made appropriately. (1)H shifts are influenced to a large extent by through-space interactions, whereas (13)Cα and (13)Cβ shifts are influenced more by through-bond effects. (15)N and (13)C' shifts are influenced both by through-bond and by through-space (hydrogen bonding) interactions. For determining the location of a bound ligand on the basis of shift change, the most appropriate method is therefore usually to measure (15)N HSQC spectra, calculate the geometrical distance moved by the peak, weighting (15)N shifts by a factor of about 0.14 compared to (1)H shifts, and select those residues for which the weighted shift change is larger than the standard deviation of the shift for all residues. Other methods are discussed, in particular the measurement of (13)CH3 signals. Slow to intermediate exchange rates lead to line broadening, and make Kd values very difficult to obtain. There is no good way to distinguish changes in chemical shift due to direct binding of the ligand from changes in chemical shift due to allosteric change. Ligand binding at multiple sites can often be characterised, by

  5. The chemistry of separations ligand degradation by organic radical cations

    International Nuclear Information System (INIS)

    Mezyk, S.P.; Horne, G.P.; Mincher, B.J.; Zalupski, P.R.; Cook, A.R.; Wishart, J.F.

    2016-01-01

    Solvent based extractions of used nuclear fuel use designer ligands in an organic phase extracting ligand complexed metal ions from an acidic aqueous phase. These extractions will be performed in highly radioactive environments, and the radiation chemistry of all these complexing agents and their diluents will play a major role in determining extraction efficiency, separation factors, and solvent-recycle longevity. Although there has been considerable effort in investigating ligand damage occurring in acidic water radiolysis conditions, only minimal fundamental kinetic and mechanistic data has been reported for the degradation of extraction ligands in the organic phase. Extraction solvent phases typically use normal alkanes such as dodecane, TPH, and kerosene as diluents. The radiolysis of such diluents produce a mixture of radical cations (R"."+), carbon-centered radicals (R".), solvated electrons, and molecular products such as hydrogen. Typically, the radical species will preferentially react with the dissolved oxygen present to produce relatively inert peroxyl radicals. This isolates the alkane radical cation species, R"."+ as the major radiolytically-induced organic species that can react with, and degrade, extraction agents in this phase. Here we report on our recent studies of organic radical cation reactions with 2 ligands: CMPO and TODGA. Elucidating these parameters, and combining them with the known acidic aqueous phase chemistry, will allow a full, fundamental, understanding of the impact of radiation on solvent extraction based separation processes to be achieved. (authors)

  6. New synthetic routes toward enantiopure nitrogen donor ligands.

    Science.gov (United States)

    Sala, Xavier; Rodríguez, Anna M; Rodríguez, Montserrat; Romero, Isabel; Parella, Teodor; von Zelewsky, Alexander; Llobet, Antoni; Benet-Buchholz, Jordi

    2006-12-08

    New polypyridylic chiral ligands, having either C3 or lower symmetry, have been prepared via a de novo construction of the pyridine nucleus by means of Kröhnke methodology in the key step. The chiral moieties of these ligands originate from the monoterpen chiral pool, namely (-)-alpha-pinene ((-)-14, (-)-15) and (-)-myrtenal ((-)-9, (-)-10). Extension of the above-mentioned asymmetric synthesis procedure to the preparation of enantiopure derivatives of some commonly used polypyridylic ligands has been achieved through a new aldehyde building block ((-)-16). As an example, the synthesis of a chiral derivative of N,N-bis(2-pyridylmethyl)ethylamine (bpea) ligand, (-)-19, has been performed to illustrate the viability of the method. The coordinative ability of the ligands has been tested through the synthesis and characterization of complexes [Mn((-)-19)Br2], (-)-20, and [RuCl((-)-10)(bpy)](BF4), (-)-21. Some preliminary results related to the enantioselective catalytic epoxidation of styrene with the ruthenium complex are also presented.

  7. A grand unified model for liganded gold clusters

    Science.gov (United States)

    Xu, Wen Wu; Zhu, Beien; Zeng, Xiao Cheng; Gao, Yi

    2016-12-01

    A grand unified model (GUM) is developed to achieve fundamental understanding of rich structures of all 71 liganded gold clusters reported to date. Inspired by the quark model by which composite particles (for example, protons and neutrons) are formed by combining three quarks (or flavours), here gold atoms are assigned three `flavours' (namely, bottom, middle and top) to represent three possible valence states. The `composite particles' in GUM are categorized into two groups: variants of triangular elementary block Au3(2e) and tetrahedral elementary block Au4(2e), all satisfying the duet rule (2e) of the valence shell, akin to the octet rule in general chemistry. The elementary blocks, when packed together, form the cores of liganded gold clusters. With the GUM, structures of 71 liganded gold clusters and their growth mechanism can be deciphered altogether. Although GUM is a predictive heuristic and may not be necessarily reflective of the actual electronic structure, several highly stable liganded gold clusters are predicted, thereby offering GUM-guided synthesis of liganded gold clusters by design.

  8. Receptor-ligand binding sites and virtual screening.

    Science.gov (United States)

    Hattotuwagama, Channa K; Davies, Matthew N; Flower, Darren R

    2006-01-01

    Within the pharmaceutical industry, the ultimate source of continuing profitability is the unremitting process of drug discovery. To be profitable, drugs must be marketable: legally novel, safe and relatively free of side effects, efficacious, and ideally inexpensive to produce. While drug discovery was once typified by a haphazard and empirical process, it is now increasingly driven by both knowledge of the receptor-mediated basis of disease and how drug molecules interact with receptors and the wider physiome. Medicinal chemistry postulates that to understand a congeneric ligand series, or set thereof, is to understand the nature and requirements of a ligand binding site. Likewise, structural molecular biology posits that to understand a binding site is to understand the nature of ligands bound therein. Reality sits somewhere between these extremes, yet subsumes them both. Complementary to rules of ligand design, arising through decades of medicinal chemistry, structural biology and computational chemistry are able to elucidate the nature of binding site-ligand interactions, facilitating, at both pragmatic and conceptual levels, the drug discovery process.

  9. Tuning Confinement in Colloidal Silicon Nanocrystals with Saturated Surface Ligands

    Energy Technology Data Exchange (ETDEWEB)

    Neale, Nathan R [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Carroll, Gerard [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Limpens, Rens [National Renewable Energy Laboratory (NREL), Golden, CO (United States)

    2018-04-16

    The optical properties of silicon nanocrystals (Si NCs) are a subject of intense study and continued debate. In particular, Si NC photoluminescence (PL) properties are known to depend strongly on the surface chemistry, resulting in electron-hole recombination pathways derived from the Si NC band-edge, surface-state defects, or combined NC-conjugated ligand hybrid states. In this Letter, we perform a comparison of three different saturated surface functional groups - alkyls, amides, and alkoxides - on nonthermal plasma-synthesized Si NCs. We find a systematic and size-dependent high-energy (blue) shift in the PL spectrum of Si NCs with amide and alkoxy functionalization relative to alkyl. Time-resolved photoluminescence and transient absorption spectroscopies reveal no change in the excited-state dynamics between Si NCs functionalized with alkyl, amide, or alkoxide ligands, showing for the first time that saturated ligands - not only surface-derived charge-transfer states or hybridization between NC and low-lying ligand orbitals - are responsible for tuning the Si NC optical properties. To explain these PL shifts we propose that the atom bound to the Si NC surface strongly interacts with the Si NC electronic wave function and modulates the Si NC quantum confinement. These results reveal a potentially broadly applicable correlation between the optoelectronic properties of Si NCs and related quantum-confined structures based on the interaction between NC surfaces and the ligand binding group.

  10. Tuning Confinement in Colloidal Silicon Nanocrystals with Saturated Surface Ligands.

    Science.gov (United States)

    Carroll, Gerard M; Limpens, Rens; Neale, Nathan R

    2018-05-09

    The optical properties of silicon nanocrystals (Si NCs) are a subject of intense study and continued debate. In particular, Si NC photoluminescence (PL) properties are known to depend strongly on the surface chemistry, resulting in electron-hole recombination pathways derived from the Si NC band-edge, surface-state defects, or combined NC-conjugated ligand hybrid states. In this Letter, we perform a comparison of three different saturated surface functional groups-alkyls, amides, and alkoxides-on nonthermal plasma-synthesized Si NCs. We find a systematic and size-dependent high-energy (blue) shift in the PL spectrum of Si NCs with amide and alkoxy functionalization relative to alkyl. Time-resolved photoluminescence and transient absorption spectroscopies reveal no change in the excited-state dynamics between Si NCs functionalized with alkyl, amide, or alkoxide ligands, showing for the first time that saturated ligands-not only surface-derived charge-transfer states or hybridization between NC and low-lying ligand orbitals-are responsible for tuning the Si NC optical properties. To explain these PL shifts we propose that the atom bound to the Si NC surface strongly interacts with the Si NC electronic wave function and modulates the Si NC quantum confinement. These results reveal a potentially broadly applicable correlation between the optoelectronic properties of Si NCs and related quantum-confined structures based on the interaction between NC surfaces and the ligand binding group.

  11. Cloud computing for protein-ligand binding site comparison.

    Science.gov (United States)

    Hung, Che-Lun; Hua, Guan-Jie

    2013-01-01

    The proteome-wide analysis of protein-ligand binding sites and their interactions with ligands is important in structure-based drug design and in understanding ligand cross reactivity and toxicity. The well-known and commonly used software, SMAP, has been designed for 3D ligand binding site comparison and similarity searching of a structural proteome. SMAP can also predict drug side effects and reassign existing drugs to new indications. However, the computing scale of SMAP is limited. We have developed a high availability, high performance system that expands the comparison scale of SMAP. This cloud computing service, called Cloud-PLBS, combines the SMAP and Hadoop frameworks and is deployed on a virtual cloud computing platform. To handle the vast amount of experimental data on protein-ligand binding site pairs, Cloud-PLBS exploits the MapReduce paradigm as a management and parallelizing tool. Cloud-PLBS provides a web portal and scalability through which biologists can address a wide range of computer-intensive questions in biology and drug discovery.

  12. The chemistry of separations ligand degradation by organic radical cations

    Energy Technology Data Exchange (ETDEWEB)

    Mezyk, S.P.; Horne, G.P. [California State University at Long Beach, Long Beach, CA 90840 (United States); Mincher, B.J.; Zalupski, P.R. [Idaho National Laboratory, Idaho Falls, ID 83415 (United States); Cook, A.R.; Wishart, J.F. [Chemistry Department, Brookhaven National Laboratory, New York, 11973 (United States)

    2016-07-01

    Solvent based extractions of used nuclear fuel use designer ligands in an organic phase extracting ligand complexed metal ions from an acidic aqueous phase. These extractions will be performed in highly radioactive environments, and the radiation chemistry of all these complexing agents and their diluents will play a major role in determining extraction efficiency, separation factors, and solvent-recycle longevity. Although there has been considerable effort in investigating ligand damage occurring in acidic water radiolysis conditions, only minimal fundamental kinetic and mechanistic data has been reported for the degradation of extraction ligands in the organic phase. Extraction solvent phases typically use normal alkanes such as dodecane, TPH, and kerosene as diluents. The radiolysis of such diluents produce a mixture of radical cations (R{sup .+}), carbon-centered radicals (R{sup .}), solvated electrons, and molecular products such as hydrogen. Typically, the radical species will preferentially react with the dissolved oxygen present to produce relatively inert peroxyl radicals. This isolates the alkane radical cation species, R{sup .+} as the major radiolytically-induced organic species that can react with, and degrade, extraction agents in this phase. Here we report on our recent studies of organic radical cation reactions with 2 ligands: CMPO and TODGA. Elucidating these parameters, and combining them with the known acidic aqueous phase chemistry, will allow a full, fundamental, understanding of the impact of radiation on solvent extraction based separation processes to be achieved. (authors)

  13. The affinity of the uranyl ion for nitrogen donor ligands

    Energy Technology Data Exchange (ETDEWEB)

    Jarvis, N.V. (Atomic Energy Corp. of South Africa Ltd., Pretoria (South Africa). Dept. of Process Technology); De Sousa, A.S.; Hancock, R.D. (Univ. of the Witwatersrand, Johannesburg (South Africa). Centre for Molecular Design)

    1992-01-01

    Established ligand design principles are used to predict the solution chemistry of UO[sub 2][sup 2+] with nitrogen donor ligands which do not contain carboxylate donors. pK[sub a]'s of the nitrogen donors are lowered by addition of hydroxylalkyl groups causing UO[sub 2][sup 2+] to have a greater affinity for these ligands than for hydroxide. Potentiometric studies using the ligands N,N,N',N',N''-pentakis(2-hydroxypropyl)-1,4,7-triazaheptane; N,N,N',N',N''-pentakis(2-hydroxyethyl)-1,4,7-triazaheptane; N,N,N',N'-tetrakis(2-hydroxypropyl)1,2-diaminoethane, N,N,N',N'-tetrakis(2-hydroxyethyl)-trans-1,2-diaminocyclohexane; 1,4,8,11-tetrakis(2-hydroxyethyl)-1,4,8,11-tetraazacyclotetradecane and N,N-bis(2-hydroxyethyl)glycine with UO[sub 2][sup 2+] showed that UO[sub 2][sup 2+] has a considerable aqueous solution chemistry with these ligands. (orig.).

  14. Selective extraction of trivalent actinides with hard-soft mixed donor ligands: role of intra-ligand synergism

    International Nuclear Information System (INIS)

    Ghanty, Tapan K.

    2016-01-01

    In recent years, considerable attention has been given to understand the coordination chemistry of trivalent lanthanide (Ln) and actinide (An) with various ligands because of its close link with the nuclear waste management processes. It is well known that lanthanide-actinide separation is a challenging and difficult task because of very similar chemical properties of these two series of ions, which are associated with similar ionic radii and coordination numbers. Recently, we have introduced a new concept, 'intra-ligand synergism', where hard donor atom, such as, oxygen preferentially binds to trivalent actinides (An(III)) as compared to the valence iso-electronic trivalent lanthanides (Ln(III)) in presence of another soft donor centre. In the present work, the conventional concept of selective complexation of actinides with soft donor ligands (either S or N donor) has been modified through exploiting this concept, and thereby the higher selectivity of 1,10-phenanthroline-2,9-dicarboxylamide (PDAM) based ligands, namely PDAM and its isobutyl and decyl derivatives towards Am(III) ion has been predicted theoretically through density functional calculations. Subsequently, several such amide derivatives have been synthesized to optimize the solubility of the ligands in organic phase. Finally, solvent extraction experiments have been carried out to validate the theoretical prediction on the selectivity of oxygen donor ligands towards Am(III) as compared to Eu(III), and a maximum separation factor of about 51 has been achieved experimentally using 2,9-bis(N-decylaminocarbonyl)-1,10-phenanthroline ligand. The separation factor is increased with the decrease in pH, which is very interesting since extraction of the Am 3+ ion is considered to be important under highly acidic conditions from the nuclear waste management point of view. (author)

  15. Conformational diversity of flexible ligand in metal-organic frameworks controlled by size-matching mixed ligands

    International Nuclear Information System (INIS)

    Hua, Xiu-Ni; Qin, Lan; Yan, Xiao-Zhi; Yu, Lei; Xie, Yi-Xin; Han, Lei

    2015-01-01

    Hydrothermal reactions of N-auxiliary flexible exo-bidentate ligand 1,3-bis(4-pyridyl)propane (bpp) and carboxylates ligands naphthalene-2,6-dicarboxylic acid (2,6-H_2ndc) or 4,4′-(hydroxymethylene)dibenzoic acid (H_2hmdb), in the presence of cadmium(II) salts have given rise to two novel metal-organic frameworks based on flexible ligands (FL-MOFs), namely, [Cd_2(2,6-ndc)_2(bpp)(DMF)]·2DMF (1) and [Cd_3(hmdb)_3(bpp)]·2DMF·2EtOH (2) (DMF=N,N-Dimethylformamide). Single-crystal X-ray diffraction analyses revealed that compound 1 exhibits a three-dimensional self-penetrating 6-connected framework based on dinuclear cluster second building unit. Compound 2 displays an infinite three-dimensional ‘Lucky Clover’ shape (2,10)-connected network based on the trinuclear cluster and V-shaped organic linkers. The flexible bpp ligand displays different conformations in 1 and 2, which are successfully controlled by size-matching mixed ligands during the self-assembly process. - Graphical abstract: Compound 1 exhibits a 3D self-penetrating 6-connected framework based on dinuclear cluster, and 2 displays an infinite 3D ‘Lucky Clover’ shape (2,10)-connected network based on the trinuclear cluster. The flexible 1,3-bis(4-pyridyl)propane ligand displays different conformations in 1 and 2, which successfully controlled by size-matching mixed ligands during the self-assembly process.

  16. Conformational diversity of flexible ligand in metal-organic frameworks controlled by size-matching mixed ligands

    Energy Technology Data Exchange (ETDEWEB)

    Hua, Xiu-Ni; Qin, Lan; Yan, Xiao-Zhi; Yu, Lei; Xie, Yi-Xin; Han, Lei, E-mail: hanlei@nbu.edu.cn

    2015-12-15

    Hydrothermal reactions of N-auxiliary flexible exo-bidentate ligand 1,3-bis(4-pyridyl)propane (bpp) and carboxylates ligands naphthalene-2,6-dicarboxylic acid (2,6-H{sub 2}ndc) or 4,4′-(hydroxymethylene)dibenzoic acid (H{sub 2}hmdb), in the presence of cadmium(II) salts have given rise to two novel metal-organic frameworks based on flexible ligands (FL-MOFs), namely, [Cd{sub 2}(2,6-ndc){sub 2}(bpp)(DMF)]·2DMF (1) and [Cd{sub 3}(hmdb){sub 3}(bpp)]·2DMF·2EtOH (2) (DMF=N,N-Dimethylformamide). Single-crystal X-ray diffraction analyses revealed that compound 1 exhibits a three-dimensional self-penetrating 6-connected framework based on dinuclear cluster second building unit. Compound 2 displays an infinite three-dimensional ‘Lucky Clover’ shape (2,10)-connected network based on the trinuclear cluster and V-shaped organic linkers. The flexible bpp ligand displays different conformations in 1 and 2, which are successfully controlled by size-matching mixed ligands during the self-assembly process. - Graphical abstract: Compound 1 exhibits a 3D self-penetrating 6-connected framework based on dinuclear cluster, and 2 displays an infinite 3D ‘Lucky Clover’ shape (2,10)-connected network based on the trinuclear cluster. The flexible 1,3-bis(4-pyridyl)propane ligand displays different conformations in 1 and 2, which successfully controlled by size-matching mixed ligands during the self-assembly process.

  17. Secondary interactions in HIJET

    International Nuclear Information System (INIS)

    Longacre, R.S.

    1990-01-01

    This talk deals with the investigation of secondary interactions in proton-nucleus and nucleus-nucleus collisions using the Monte Carlo event generator HIJET. The HIJET generator considers p-A and A-A collisions to be a sum of independent N-N collisions, with the N-N cross section and scattering dynamics not dependent on whether the nucleon has previously participated in an interaction. It is very reasonable to assume that each collision should be well represented by an independent N-N collision, however the cross section for the forward going struck nucleon may be different. For each primary N-N interaction, a call is made to the MINBIAS routine of the program ISAJET - an event generator for high energy N-N interactions. MINBIAS computes the energy loss of the colliding nucleons and production of particles. MINBIAS is based on inclusive high energy N-N interactions forming multi-pomeron chains, with each chain fragmenting according to the Field-Feynman algorithm

  18. [Uveitic Secondary Glaucoma].

    Science.gov (United States)

    Lommatzsch, Claudia; Heinz, Carsten

    2018-05-01

    An intraocular pressure increase with development of glaucomatous damage is a common complication of uveitis. The prevalence has a wide range depending on various factors such as the underlying uveitis type and the duration of the disease. Pathogenetically, a distinction must be made between a secondary angle closure component and the more frequently occurring open-angle glaucoma. In diagnostics, in addition to the clinical optic nerve head assessment, perimetry and tonometry, the use of imaging examination equipment, such as OCT and HRT, are recommended. In the context of uveitic glaucoma, it must be considered in the evaluation, because the glaucoma-typical changes are generally less pronounced or can be concealed by retinal swelling in comparison with other forms of glaucoma. Therapeutically, drug therapy in the form of eye drops continues to be a first-line recommendation, with the use of topical carbonic anhydrase inhibitors or beta-blockers primarily preferred, depending on the contraindications. An operative therapy follows after unsuccessful or inadequate conservative therapy: the adequate surgical technique depends on the respective finding and includes actually techniques such as filtering procedures and glaucoma drainage devices. Georg Thieme Verlag KG Stuttgart · New York.

  19. A laserterapia de baixa potência melhora o desempenho muscular mensurado por dinamometria isocinética em humanos Low-level laser therapy enhances muscular performance as measured by isokinetic dynamometry in humans

    Directory of Open Access Journals (Sweden)

    Ernesto Cesar Pinto Leal Junior

    2010-12-01

    Full Text Available A fadiga muscular é uma nova área de pesquisa em laserterapia, com poucos estudos conduzidos. Embora a laserterapia de baixa potência (LBP previamente ao exercício tenha apresentado resultados positivos no retardo da fadiga musculoesquelética, ainda não foi estudada utilizando-se a dinamometria isocinética para mensurar desempenho e fadiga muscular. Este estudo tem o objetivo de avaliar os efeitos da LBP (655 nm, 50 mW, 2,4 J por ponto e 12 J de energia total sobre o desempenho e fadiga muscular do músculo tibial anterior, utilizando dinamometria isocinética (30 repetições de contração concêntrica em 14 indivíduos saudáveis sedentários do sexo masculino. Os voluntários foram avaliados ao efetuar 30 repetições isocinéticas de dorsiflexão de tornozelo à velocidade angular de 240°.seg-1. Os resultados mostram que, quando os voluntários foram tratados com LBP antes do exercício, os valores do pico de torque (30,91±5,86 N.m foram significativamente superiores, comparados a três medições anteriores sem a aplicação de LBP (24,92±7,45 N.m, pSkeletal muscle fatigue is a novel research area in laser therapy, there being few studies carried out. Though low-level laser therapy (LLLT applied prior to exercise has showed positive results in delaying skeletal muscle fatigue, no studies could be found that measured muscle performance and fatigue by means of isokinetic dynamometry. This clinical trial aims at assessing the effects of LLLT (655 nm, 50 mW and 12 J total energy delivered on anterior tibialis muscle performance and fatigue by means of isokinetic dynamometry (30 concentric-mode repetitions at 240º.sec-1 angular speed in 14 healthy male subjects. Results show that, when volunteers had been treated with LLLT prior to exercise, torque peak values (30.91±5.86 N.m were significantly higher than those of three previous measurements with no LLLT (24.92±7.45 N.m, p<0.001; 26.83±7.74 N.m, p<0.01; and 26.00±7.88 N.m, p<0

  20. Designing multiple ligands - medicinal chemistry strategies and challenges.

    Science.gov (United States)

    Morphy, Richard; Rankovic, Zoran

    2009-01-01

    It has been widely recognised over the recent years that parallel modulation of multiple biological targets can be beneficial for treatment of diseases with complex etiologies such as cancer asthma, and psychiatric disease. In this article, current strategies for the generation of ligands with a specific multi-target profile (designed multiple ligands or DMLs) are described and a number of illustrative example are given. Designing multiple ligands is frequently a challenging endeavour for medicinal chemists, with the need to appropriately balance affinity for 2 or more targets whilst obtaining physicochemical and pharmacokinetic properties that are consistent with the administration of an oral drug. Given that the properties of DMLs are influenced to a large extent by the proteomic superfamily to which the targets belong and the lead generation strategy that is pursued, an early assessment of the feasibility of any given DML project is essential.

  1. Evaluation of macrocyclic hydroxyisophthalamide ligands as chelators for zirconium-89.

    Science.gov (United States)

    Bhatt, Nikunj B; Pandya, Darpan N; Xu, Jide; Tatum, David; Magda, Darren; Wadas, Thaddeus J

    2017-01-01

    The development of bifunctional chelators (BFCs) for zirconium-89 immuno-PET applications is an area of active research. Herein we report the synthesis and evaluation of octadentate hydroxyisophthalamide ligands (1 and 2) as zirconium-89 chelators. While both radiometal complexes could be prepared quantitatively and with excellent specific activity, preparation of 89Zr-1 required elevated temperature and an increased reaction time. 89Zr-1 was more stable than 89Zr-2 when challenged in vitro by excess DTPA or serum proteins and in vivo during acute biodistribution studies. Differences in radiometal complex stability arise from structural changes between the two ligand systems, and suggest further ligand optimization is necessary to enhance 89Zr chelation.

  2. Evaluation of macrocyclic hydroxyisophthalamide ligands as chelators for zirconium-89.

    Directory of Open Access Journals (Sweden)

    Nikunj B Bhatt

    Full Text Available The development of bifunctional chelators (BFCs for zirconium-89 immuno-PET applications is an area of active research. Herein we report the synthesis and evaluation of octadentate hydroxyisophthalamide ligands (1 and 2 as zirconium-89 chelators. While both radiometal complexes could be prepared quantitatively and with excellent specific activity, preparation of 89Zr-1 required elevated temperature and an increased reaction time. 89Zr-1 was more stable than 89Zr-2 when challenged in vitro by excess DTPA or serum proteins and in vivo during acute biodistribution studies. Differences in radiometal complex stability arise from structural changes between the two ligand systems, and suggest further ligand optimization is necessary to enhance 89Zr chelation.

  3. Ligand screening by saturation-transfer difference (STD) NMR spectroscopy.

    Energy Technology Data Exchange (ETDEWEB)

    Krishnan, V V

    2005-04-26

    NMR based methods to screen for high-affinity ligands have become an indispensable tool for designing rationalized drugs, as these offer a combination of good experimental design of the screening process and data interpretation methods, which together provide unprecedented information on the complex nature of protein-ligand interactions. These methods rely on measuring direct changes in the spectral parameters, that are often simpler than the complex experimental procedures used to study structure and dynamics of proteins. The goal of this review article is to provide the basic details of NMR based ligand-screening methods, with particular focus on the saturation transfer difference (STD) experiment. In addition, we provide an overview of other NMR experimental methods and a practical guide on how to go about designing and implementing them.

  4. Lanthanide and actinide complexation studies with tetradentate 'N' donor ligands

    International Nuclear Information System (INIS)

    Bhattacharyya, A.; Mohapatra, M.; Mohapatra, P.K.; Rawat, N.; Tomar, B.S.; Gadly, T.; Ghosh, S.K.; Manna, D.; Ghanty, T.K.

    2014-01-01

    Because of their similar charge and chemical behaviour separation of trivalent actinides and lanthanides is an important and challenging task in nuclear fuel cycle. Soft (S,N) donor ligands show selectivity towards the trivalent actinides over the lanthanides. Out of various 'N' donor ligands studied, bis(1,2,4)triazinyl bipyridine (BTBP) and bis(1,2,4)triazinyl phenanthroline (BTPhen) were found to be most promising. In order to understand the separation behaviour of these ligands, their complexation studies with these 'f' block elements are essential. In the present work, complexation studies of various lanthanide ions (La 3+ , Eu 3+ and Er 3+ ) was studied with ethyl derivatives of BTBP (C 2 BTBP) and BTBPhen (C 2 BTPhen) and pentyl derivative of BTBP (C 5 BTBP) in acetonitrile medium using UV-Vis spectrophotometry, fluorescence spectroscopy and solution calorimetry. Computational studies were also carried out to understand the experimental results

  5. Analytical developments for screening of lanthanides/ligands interactions

    International Nuclear Information System (INIS)

    Varenne, F.

    2012-01-01

    This work investigates the potential of hyphenated capillary electrophoresis and inductively coupled mass spectrometry to classify different ligands according to their europium binding affinity in a hydro-organic medium. On the one hand, this method enables to evaluate the affinity of phosphorus-containing ligands in less than two hours and using less than 15 ng of ligand. On the other hand, complexation constants could be determined. The results are in excellent agreement with the values obtained by spectrophotometric titrations.Moreover, a library of copolymers for solid/liquid extraction of europium is investigated. The extraction protocol enables to classify copolymers according to their europium affinity in a hydro-organic medium. This screening requires 60 mg of copolymers. For the most promising recognition properties and selectivity La 3+ /Eu 3+ /Lu 3+ are evaluated. (author)

  6. Xanthene and Xanthone Derivatives as G-Quadruplex Stabilizing Ligands

    Directory of Open Access Journals (Sweden)

    Alessandro Altieri

    2013-10-01

    Full Text Available Following previous studies on anthraquinone and acridine-based G-quadruplex ligands, here we present a study of similar aromatic cores, with the specific aim of increasing G-quadruplex binding and selectivity with respect to duplex DNA. Synthesized compounds include two and three-side chain xanthone and xanthene derivatives, as well as a dimeric “bridged” form. ESI and FRET measurements suggest that all the studied molecules are good G-quadruplex ligands, both at telomeres and on G-quadruplex forming sequences of oncogene promoters. The dimeric compound and the three-side chain xanthone derivative have been shown to represent the best compounds emerging from the different series of ligands presented here, having also high selectivity for G-quadruplex structures with respect to duplex DNA. Molecular modeling simulations are in broad agreement with the experimental data.

  7. Ligands Exchange Process on Gold Nanoparticles in Acetone Solution

    Science.gov (United States)

    Hu, C. L.; Mu, Y. Y.; Bian, Z. C.; Luo, Z. H.; Luo, K.; Huang, A. Z.

    2018-05-01

    The ligands exchange process on gold nanoparticles (GNPs) was proceeded by using hydrophobic group (PPh3) and hydrophilic group (THPO) in acetone solution. The FTIR and XPS results demonstrated that part of THPO was replaced by PPh3 which was dissolved in polar solution (acetone); the results were in accordance with the electrochemical analysis where the differential capacity decreased with increasing exchange time. After 12 h, the exchange process terminated and the final ratio of PPh3 and THPO was about 1.4: 1. This ratio remained unchanged although the PPh3 and THPO modified GNPs re-dispersed in the PPh3 acetone solution demonstrating the stable adsorption of both ligands after exchanging for 12 h. The TEM images showed that the gold nanoparticles were self-assembled from scattered to arranged morphology due to the existence of hydrophilic and hydrophobic ligands and led to Janus gold nanoparticles.

  8. The Fate of the Iliopsoas Muscle in Long-term Follow-up After Open Reduction With a Medial Approach in Developmental Dysplasia of the Hip. Part 2: Isokinetic Muscle Strength Evaluation.

    Science.gov (United States)

    Yilmaz, Serdar; Aksahin, Ertugrul; Ersoz, Murat; Bicimoglu, Ali

    2017-09-01

    The impact on long-term weakness of hip flexion of complete iliopsoas tenotomy during open reduction of developmental hip dysplasia with a medial approach has not yet been fully clarified. The purpose of this study was to investigate the isokinetic muscle strength (IMS) of hip flexor and extensor muscles in these patients and also to analyze the effect of spontaneous reattachment of the iliopsoas muscle on IMS measurements. The study included 20 patients. Earlier magnetic resonance imaging examination of all the patients revealed spontaneous reattachment of the iliopsoas in 18 (90%) patients. IMS measurements were performed at 60 and 150 degrees/s. The peak torque, total work (TW), average power (AP), work fatigue, and agonist to antagonist muscle ratio of the operated and nonoperated hips were recorded separately for flexors and extensors. The effect of iliopsoas reattachment on IMS was also evaluated. The mean follow-up period was 16.65±2.16 (13 to 20) years. Total work (P=0.013) and average power (P=0.009) of the flexor muscles and work fatigue of the extensor muscles (P=0.030) of the operated hip were significantly decreased when compared with the nonoperated hips at 150 degrees/s. There was no significant difference between the flexor muscles of the operated and nonoperated hips (Phips. Flexor muscle strength was decreased in the operated hip against low resistance in long-term follow-up after iliopsoas tenotomy. This may reflect that hip muscle strength was decreased after prolonged activities such as sports. However, in forceful activities flexor muscle strength was retained due to iliopsoas reattachment. On the basis of this study we thought that spontaneous reattachment of the iliopsoas tendon substantially preserves muscle strength. Nonetheless possible efforts should be made to surgically reattach the psoas tendon to preserve strength of the muscle. Therapeutic level IV.

  9. A tandem regression-outlier analysis of a ligand cellular system for key structural modifications around ligand binding.

    Science.gov (United States)

    Lin, Ying-Ting

    2013-04-30

    A tandem technique of hard equipment is often used for the chemical analysis of a single cell to first isolate and then detect the wanted identities. The first part is the separation of wanted chemicals from the bulk of a cell; the second part is the actual detection of the important identities. To identify the key structural modifications around ligand binding, the present study aims to develop a counterpart of tandem technique for cheminformatics. A statistical regression and its outliers act as a computational technique for separation. A PPARγ (peroxisome proliferator-activated receptor gamma) agonist cellular system was subjected to such an investigation. Results show that this tandem regression-outlier analysis, or the prioritization of the context equations tagged with features of the outliers, is an effective regression technique of cheminformatics to detect key structural modifications, as well as their tendency of impact to ligand binding. The key structural modifications around ligand binding are effectively extracted or characterized out of cellular reactions. This is because molecular binding is the paramount factor in such ligand cellular system and key structural modifications around ligand binding are expected to create outliers. Therefore, such outliers can be captured by this tandem regression-outlier analysis.

  10. Systematic study of ligand structures of metal oxide EUV nanoparticle photoresists

    KAUST Repository

    Jiang, Jing

    2015-03-19

    Ligand stabilized metal oxide nanoparticle resists are promising candidates for EUV lithography due to their high sensitivity for high-resolution patterning and high etching resistance. As ligand exchange is responsible for the patterning mechanism, we systematically studied the influence of ligand structures of metal oxide EUV nanoparticles on their sensitivity and dissolution behavior. ZrO2 nanoparticles were protected with various aromatic ligands with electron withdrawing and electron donating groups. These nanoparticles have lower sensitivity compared to those with aliphatic ligands suggesting the structures of these ligands is more important than their pka on resist sensitivity. The influence of ligand structure was further studied by comparing the nanoparticles’ solubility for a single type ligand to mixtures of ligands. The mixture of nanoparticles showed improved pattern quality. © (2015) COPYRIGHT Society of Photo-Optical Instrumentation Engineers (SPIE). Downloading of the abstract is permitted for personal use only.

  11. Isokinetic assessment of knee flexor/extensor muscular strength in elderly women Avaliação isocinética do torque muscular flexor-extensor do joelho em mulheres com idade entre 75-83 anos

    Directory of Open Access Journals (Sweden)

    Marcos de Amorim Aquino

    2002-08-01

    Full Text Available OBJECTIVE: To assess knee flexor-extensor muscular strength in elderly women with no previous history of musculoskeletal disorders on the lower limbs using an isokinetic dynamometer, in order to obtain data that could be used as a comparative parameter in the evaluation of elderly women with knee disorders, thus facilitating a better rehabilitation of these patients. METHODS: Twenty-six volunteers aged 75 to 83 years were studied using a Cybex® 6000 isokinetic dynamometer. The chosen angular velocity was 60 º/s, and concentric exercise was used for either flexion or extension. The studied parameters were: peak torque, angle of peak torque, and flexor-extensor torque rate. RESULTS: There were no differences between dominant (D and nondominant (ND knee peak torque values. This was true for both flexor (D = 42.46 ± 9.09 Nm / ND = 40.65 ± 9.38 Nm and extensor (D = 76.92 ± 13.97 Nm / ND = 77.65 ± 15.21 Nm movements. The descriptive statistical analysis of the values obtained for the flexor-extensor peak torque rate and for the angle of occurrence of peak torque was the same for the dominant and nondominant sides. CONCLUSIONS: The values of peak torque for the contralateral side can be used as a reference during rehabilitation of elderly women with acute disease of the knee, and the angular velocity of 60 º/s is proper and safe for isokinetic assessment of elderly people.OBJETIVO: Avaliar, isocineticamente, o torque dos músculos flexores e extensores dos joelhos de mulheres idosas sem afecções do sistema músculo-esquelético em membros inferiores, obtendo dados que possam servir como parâmetro de comparação na avaliação de mulheres idosas portadoras de afecções nos joelhos, colaborando para uma melhor reabilitação dessas pacientes. CASUÍSTICA E MÉTODOS: Vinte e seis voluntárias foram avaliadas. O estudo foi realizado através de um dinamômetro isocinético marca CYBEXâ modelo 6000 na velocidade angular de 60º/s. O tipo do

  12. TCDD and a putative endogenous AhR ligand, ITE, elicit the same immediate changes in gene expression in mouse lung fibroblasts.

    Science.gov (United States)

    Henry, Ellen C; Welle, Stephen L; Gasiewicz, Thomas A

    2010-03-01

    The aryl hydrocarbon receptor (AhR), a ligand-dependent transcription factor, mediates toxicity of several classes of xenobiotics and also has important physiological roles in differentiation, reproduction, and immunity, although the endogenous ligand(s) mediating these functions is/are as yet unidentified. One candidate endogenous ligand, 2-(1'H-indolo-3'-carbonyl)-thiazole-4-carboxylic acid methyl ester (ITE), is a potent AhR agonist in vitro, activates the murine AhR in vivo, but does not induce toxicity. We hypothesized that ITE and the toxic ligand, 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD), may modify transcription of different sets of genes to account for their different toxicity. To test this hypothesis, primary mouse lung fibroblasts were exposed to 0.5muM ITE, 0.2nM TCDD, or vehicle for 4 h, and total gene expression was evaluated using microarrays. After this short-term and low-dose treatment, several hundred genes were changed significantly, and the response to ITE and TCDD was remarkably similar, both qualitatively and quantitatively. Induced gene sets included the expected battery of AhR-dependent xenobiotic-metabolizing enzymes, as well as several sets that reflect the inflammatory role of lung fibroblasts. Real time quantitative RT-qPCR assay of several selected genes confirmed these microarray data and further suggested that there may be kinetic differences in expression between ligands. These data suggest that ITE and TCDD elicit an analogous change in AhR conformation such that the initial transcription response is the same. Furthermore, if the difference in toxicity between TCDD and ITE is mediated by differences in gene expression, then it is likely that secondary changes enabled by the persistent TCDD, but not by the shorter lived ITE, are responsible.

  13. Lanthanide coordination polymers based on multi-donor ligand containing pyridine and phthalate moieties: Structures, luminescence and magnetic properties

    Energy Technology Data Exchange (ETDEWEB)

    Feng, Xun [College of Chemistry and Chemical Engineering, Luoyang Normal University, Luoyang 471022 (China); Liu, Lang [College of Chemistry and Molecular Engineering, Zhengzhou University, Zhengzhou 450002 (China); College of Chemistry and Chemical Engineering, Luoyang Normal University, Luoyang 471022 (China); Wang, Li-Ya, E-mail: wlya@lynu.edu.cn [College of Chemistry and Chemical Engineering, Luoyang Normal University, Luoyang 471022 (China); College of Chemistry and Pharmacy Engineering, Nanyang Normal University, Nanyang 473601 (China); Song, Hong-Liang; Qiang Shi, Zhi; Wu, Xu-Hong [College of Chemistry and Chemical Engineering, Luoyang Normal University, Luoyang 471022 (China); Ng, Seik-Weng [Department of Chemistry, University of Malaya, Kuala Lumpur 50603 (Malaysia); Chemistry Department, Faculty of Science, King Abdulaziz University, Jeddah 80203 (Saudi Arabia)

    2013-10-15

    A new family of five lanthanide-organic coordination polymers incorporating multi-functional N-hetrocyclic dicarboxylate ligand, namely, [Ln{sub 2}(Hdpp){sub 2}(dpp){sub 2}]{sub n}Ln=Pr(1), Eu(2), Gd(3), Dy(4), Er(5) (H{sub 2}dpp=1-(3, 4-dicarboxyphenyl) pyridin-4-ol) have been fabricated successfully through solvothermal reaction of 1-(3,4-dicarboxyphenyl)-4-hydroxypyridin-1-ium chloride with trivalent lanthanide salts, and have been characterized systematically. The complexes 1–5 are isomorphous and isostructural. They all feature three dimensional (3D) frameworks based on the interconnection of 1D double chains composed of the binuclear moiety [Ln{sub 2}(Hdpp){sub 2}]{sup 4+} basic carboxylate as secondary building unit (SBU). The results of magnetic analysis shows the same bridging fashion of carboxylic group in this case results in the different magnetic properties occurring within lanthanide polymers. Moreover, the Eu(III) and Dy(III) complexes display characteristic luminescence emission in the visible regions. - Graphical abstract: A new family of lanthanide-organic frameworks incorporating multi-donor twisted ligand has been fabricated successfully, and has been characterized systematically. The complexes 1–5 are isostructural, and all feather three dimensional (3D) frameworks based on the interconnection of 1D double stride chains composed of the binuclear moiety [Ln{sub 2}(Hdpp){sub 2}]{sup 2+} basic carboxylate as secondary building unit (SBU). Display Omitted - Highlights: • New family of lanthanide–organic coordination polymers incorporating multifunctional N-hetrocyclic dicarboxylate ligand has been fabricated. • They have been characterized systematically. • They all feather three dimensional frameworks based on the binuclear moiety of [Ln{sub 2}(Hdpp){sub 2}]{sup 2+}. • The Eu(III) and Dy(III) analogues exhibit intense photoluminescence.

  14. Spectroscopic study of cadmium (II) complexes with heterocyclic dithiocarbamate ligands

    International Nuclear Information System (INIS)

    Garcia-Fontan, S.; Rodriguez-Seoane, P.; Casas, J.S.; Sordo, J.; Jones, M.M.

    1993-01-01

    Cadmium(II) dithiocarbamates [Cd(dtc) 2 ] (dtc=4-carboxamidopiperidine-1-carbodithioate, morpholine-1-carbodithioate or 4-(2-hydroxyethyl)piperazine-1-carbodithioate) and [Cd(dtc) 2 ].H 2 O (dtc=4-hydroxypiperidine-1-carbodithioate} have been prepared and characterized by thermal analysis and IR and NMR ( 13 C, 113 Cd) spectrometry. Two of these ligands have previously been shown capable of removing cadmium from its aged in vivo storage sites. The use of solid state 13 C NMR measurements to establish the coordination mode of the dithiocarbomate ligands is also examined and the difficulties which arise are discussed. (orig.)

  15. Contrasting roles for TLR ligands in HIV-1 pathogenesis.

    Directory of Open Access Journals (Sweden)

    Beda Brichacek

    2010-09-01

    Full Text Available The first line of a host's response to various pathogens is triggered by their engagement of cellular pattern recognition receptors (PRRs. Binding of microbial ligands to these receptors leads to the induction of a variety of cellular factors that alter intracellular and extracellular environment and interfere directly or indirectly with the life cycle of the triggering pathogen. Such changes may also affect any coinfecting microbe. Using ligands to Toll-like receptors (TLRs 5 and 9, we examined their effect on human immunodeficiency virus (HIV-1 replication in lymphoid tissue ex vivo. We found marked differences in the outcomes of such treatment. While flagellin (TLR5 agonist treatment enhanced replication of CC chemokine receptor 5 (CCR 5-tropic and CXC chemokine receptor 4 (CXCR4-tropic HIV-1, treatment with oligodeoxynucleotide (ODN M362 (TLR9 agonist suppressed both viral variants. The differential effects of these TLR ligands on HIV-1 replication correlated with changes in production of CC chemokines CCL3, CCL4, CCL5, and of CXC chemokines CXCL10, and CXCL12 in the ligand-treated HIV-1-infected tissues. The nature and/or magnitude of these changes were dependent on the ligand as well as on the HIV-1 viral strain. Moreover, the tested ligands differed in their ability to induce cellular activation as evaluated by the expression of the cluster of differentiation markers (CD 25, CD38, CD39, CD69, CD154, and human leukocyte antigen D related (HLA-DR as well as of a cell proliferation marker, Ki67, and of CCR5. No significant effect of the ligand treatment was observed on apoptosis and cell death/loss in the treated lymphoid tissue ex vivo. Our results suggest that binding of microbial ligands to TLRs is one of the mechanisms that mediate interactions between coinfected microbes and HIV-1 in human tissues. Thus, the engagement of appropriate TLRs by microbial molecules or their mimetic might become a new strategy for HIV therapy or prevention.

  16. Designer ligands: The search for metal ion selectivity

    Directory of Open Access Journals (Sweden)

    Perry T. Kaye

    2011-03-01

    Full Text Available The paper reviews research conducted at Rhodes University towards the development of metal-selective ligands. The research has focused on the rational design, synthesis and evaluation of novel ligands for use in the formation of copper complexes as biomimetic models of the metalloenzyme, tyrosinase, and for the selective extraction of silver, nickel and platinum group metal ions in the presence of contaminating metal ions. Attention has also been given to the development of efficient, metal-selective molecular imprinted polymers.

  17. Introducing various ligands into superhalogen anions reduces their electronic stabilities

    Science.gov (United States)

    Smuczyńska, Sylwia; Skurski, Piotr

    2008-02-01

    The vertical electron detachment energies (VDE) of six NaX2- anions (where X = F, Cl, Br) were calculated at the OVGF level with the 6-311++G(3df) basis sets. In all the cases studied the VDE exceeds the electron affinity of chlorine atom and thus those species were classified as superhalogen anions. The largest vertical binding energy was found for the NaF2- system (6.644 eV). The strong VDE dependence on the ligand type, ligand-central atom distance, and the character of the highest occupied molecular orbital (HOMO) was observed and discussed.

  18. Long ligands reinforce biological adhesion under shear flow

    Science.gov (United States)

    Belyaev, Aleksey V.

    2018-04-01

    In this work, computer modeling has been used to show that longer ligands allow biological cells (e.g., blood platelets) to withstand stronger flows after their adhesion to solid walls. A mechanistic model of polymer-mediated ligand-receptor adhesion between a microparticle (cell) and a flat wall has been developed. The theoretical threshold between adherent and non-adherent regimes has been derived analytically and confirmed by simulations. These results lead to a deeper understanding of numerous biophysical processes, e.g., arterial thrombosis, and to the design of new biomimetic colloid-polymer systems.

  19. Force loading explains spatial sensing of ligands by cells

    Science.gov (United States)

    Oria, Roger; Wiegand, Tina; Escribano, Jorge; Elosegui-Artola, Alberto; Uriarte, Juan Jose; Moreno-Pulido, Cristian; Platzman, Ilia; Delcanale, Pietro; Albertazzi, Lorenzo; Navajas, Daniel; Trepat, Xavier; García-Aznar, José Manuel; Cavalcanti-Adam, Elisabetta Ada; Roca-Cusachs, Pere

    2017-12-01

    Cells can sense the density and distribution of extracellular matrix (ECM) molecules by means of individual integrin proteins and larger, integrin-containing adhesion complexes within the cell membrane. This spatial sensing drives cellular activity in a variety of normal and pathological contexts. Previous studies of cells on rigid glass surfaces have shown that spatial sensing of ECM ligands takes place at the nanometre scale, with integrin clustering and subsequent formation of focal adhesions impaired when single integrin-ligand bonds are separated by more than a few tens of nanometres. It has thus been suggested that a crosslinking ‘adaptor’ protein of this size might connect integrins to the actin cytoskeleton, acting as a molecular ruler that senses ligand spacing directly. Here, we develop gels whose rigidity and nanometre-scale distribution of ECM ligands can be controlled and altered. We find that increasing the spacing between ligands promotes the growth of focal adhesions on low-rigidity substrates, but leads to adhesion collapse on more-rigid substrates. Furthermore, disordering the ligand distribution drastically increases adhesion growth, but reduces the rigidity threshold for adhesion collapse. The growth and collapse of focal adhesions are mirrored by, respectively, the nuclear or cytosolic localization of the transcriptional regulator protein YAP. We explain these findings not through direct sensing of ligand spacing, but by using an expanded computational molecular-clutch model, in which individual integrin-ECM bonds—the molecular clutches—respond to force loading by recruiting extra integrins, up to a maximum value. This generates more clutches, redistributing the overall force among them, and reducing the force loading per clutch. At high rigidity and high ligand spacing, maximum recruitment is reached, preventing further force redistribution and leading to adhesion collapse. Measurements of cellular traction forces and actin flow speeds

  20. Performance Art at Secondary Level

    Science.gov (United States)

    Horn, Sheridan

    2009-01-01

    This article considers the far-reaching potential and the particular characteristics of performance art within the secondary art curriculum. It discusses the means by which an art department has incorporated it into their teaching curriculum at a state secondary school with reference to installations and the work of different performance artists…

  1. Secondary standard dosimetry laboratory (SSDL)

    International Nuclear Information System (INIS)

    Md Saion bin Salikin.

    1983-01-01

    A secondary Standard Dosimetry Laboratory has been established in the Tun Ismail Research Centre, Malaysia as a national laboratory for reference and standardization purposes in the field of radiation dosimetry. This article gives brief accounts on the general information, development of the facility, programmes to be carried out as well as other information on the relevant aspects of the secondary standard dosimetry laboratory. (author)

  2. [Preventive dentistry 5. Secondary caries].

    NARCIS (Netherlands)

    Hollanders, A.C.C.; Kuper, N.K.; Opdam, N.J.M.; Huysmans, M.C.D.N.J.M.

    2017-01-01

    Secondary caries is reported as one of the most important reasons for replacing restorations. The patient's general caries risk plays an important role in the development of secondary caries. The connection, at the patient level, between various factors, the risk of caries and restoration factors,

  3. Glucagon-like peptide-1 receptor ligand interactions: structural cross talk between ligands and the extracellular domain.

    Directory of Open Access Journals (Sweden)

    Graham M West

    Full Text Available Activation of the glucagon-like peptide-1 receptor (GLP-1R in pancreatic β-cells potentiates insulin production and is a current therapeutic target for the treatment of type 2 diabetes mellitus (T2DM. Like other class B G protein-coupled receptors (GPCRs, the GLP-1R contains an N-terminal extracellular ligand binding domain. N-terminal truncations on the peptide agonist generate antagonists capable of binding to the extracellular domain, but not capable of activating full length receptor. The main objective of this study was to use Hydrogen/deuterium exchange (HDX to identify how the amide hydrogen bonding network of peptide ligands and the extracellular domain of GLP-1R (nGLP-1R were altered by binding interactions and to then use this platform to validate direct binding events for putative GLP-1R small molecule ligands. The HDX studies presented here for two glucagon-like peptide-1 receptor (GLP-1R peptide ligands indicates that the antagonist exendin-4[9-39] is significantly destabilized in the presence of nonionic detergents as compared to the agonist exendin-4. Furthermore, HDX can detect stabilization of exendin-4 and exendin-4[9-39] hydrogen bonding networks at the N-terminal helix [Val19 to Lys27] upon binding to the N-terminal extracellular domain of GLP-1R (nGLP-1R. In addition we show hydrogen bonding network stabilization on nGLP-1R in response to ligand binding, and validate direct binding events with the extracellular domain of the receptor for putative GLP-1R small molecule ligands.

  4. A Guided Inquiry Activity for Teaching Ligand Field Theory

    Science.gov (United States)

    Johnson, Brian J.; Graham, Kate J.

    2015-01-01

    This paper will describe a guided inquiry activity for teaching ligand field theory. Previous research suggests the guided inquiry approach is highly effective for student learning. This activity familiarizes students with the key concepts of molecular orbital theory applied to coordination complexes. Students will learn to identify factors that…

  5. Oxahelicene NHC ligands in the asymmetric synthesis of nonracemic helicenes

    Czech Academy of Sciences Publication Activity Database

    Gay Sánchez, Isabel; Šámal, Michal; Nejedlý, Jindřich; Karras, Manfred; Klívar, Jiří; Rybáček, Jiří; Buděšínský, Miloš; Bednárová, Lucie; Seidlerová, Beata; Stará, Irena G.; Starý, Ivo

    2017-01-01

    Roč. 53, č. 31 (2017), s. 4370-4373 ISSN 1359-7345 R&D Projects: GA ČR(CZ) GA14-29667S Institutional support: RVO:61388963 Keywords : helicene-based NHC ligands * enantioselective [2+2+2] cycloisomerisation Subject RIV: CC - Organic Chemistry OBOR OECD: Organic chemistry Impact factor: 6.319, year: 2016

  6. Molecular dynamics simulations suggest ligand's binding to nicotinamidase/pyrazinamidase.

    Science.gov (United States)

    Zhang, Ji-Long; Zheng, Qing-Chuan; Li, Zheng-Qiang; Zhang, Hong-Xing

    2012-01-01

    The research on the binding process of ligand to pyrazinamidase (PncA) is crucial for elucidating the inherent relationship between resistance of Mycobacterium tuberculosis and PncA's activity. In the present study, molecular dynamics (MD) simulation methods were performed to investigate the unbinding process of nicotinamide (NAM) from two PncA enzymes, which is the reverse of the corresponding binding process. The calculated potential of mean force (PMF) based on the steered molecular dynamics (SMD) simulations sheds light on an optimal binding/unbinding pathway of the ligand. The comparative analyses between two PncAs clearly exhibit the consistency of the binding/unbinding pathway in the two enzymes, implying the universality of the pathway in all kinds of PncAs. Several important residues dominating the pathway were also determined by the calculation of interaction energies. The structural change of the proteins induced by NAM's unbinding or binding shows the great extent interior motion in some homologous region adjacent to the active sites of the two PncAs. The structure comparison substantiates that this region should be very important for the ligand's binding in all PncAs. Additionally, MD simulations also show that the coordination position of the ligand is displaced by one water molecule in the unliganded enzymes. These results could provide the more penetrating understanding of drug resistance of M. tuberculosis and be helpful for the development of new antituberculosis drugs.

  7. Molecular dynamics simulations suggest ligand's binding to nicotinamidase/pyrazinamidase.

    Directory of Open Access Journals (Sweden)

    Ji-Long Zhang

    Full Text Available The research on the binding process of ligand to pyrazinamidase (PncA is crucial for elucidating the inherent relationship between resistance of Mycobacterium tuberculosis and PncA's activity. In the present study, molecular dynamics (MD simulation methods were performed to investigate the unbinding process of nicotinamide (NAM from two PncA enzymes, which is the reverse of the corresponding binding process. The calculated potential of mean force (PMF based on the steered molecular dynamics (SMD simulations sheds light on an optimal binding/unbinding pathway of the ligand. The comparative analyses between two PncAs clearly exhibit the consistency of the binding/unbinding pathway in the two enzymes, implying the universality of the pathway in all kinds of PncAs. Several important residues dominating the pathway were also determined by the calculation of interaction energies. The structural change of the proteins induced by NAM's unbinding or binding shows the great extent interior motion in some homologous region adjacent to the active sites of the two PncAs. The structure comparison substantiates that this region should be very important for the ligand's binding in all PncAs. Additionally, MD simulations also show that the coordination position of the ligand is displaced by one water molecule in the unliganded enzymes. These results could provide the more penetrating understanding of drug resistance of M. tuberculosis and be helpful for the development of new antituberculosis drugs.

  8. Chelating ligands: enhancers of quality and purity of biogas ...

    African Journals Online (AJOL)

    The quality of biogas depends largely on the percentage of methane and hydrogen sulphide gas present. High concentration of hydrogen sulphide results in low quality biogas. This work employed the use of chelating ligands in scrubbing hydrogen sulphide gas while improving the yield of methane gas. Experimental ...

  9. GluR2 ligand-binding core complexes

    DEFF Research Database (Denmark)

    Kasper, C; Lunn, M-L; Liljefors, T

    2002-01-01

    X-ray structures of the GluR2 ligand-binding core in complex with (S)-Des-Me-AMPA and in the presence and absence of zinc ions have been determined. (S)-Des-Me-AMPA, which is devoid of a substituent in the 5-position of the isoxazolol ring, only has limited interactions with the partly hydrophobic...

  10. Synthesis of symmetrical and non-symmetrical bivalent neurotransmitter ligands

    DEFF Research Database (Denmark)

    Stuhr-Hansen, Nicolai; Andersen, Jacob; Thygesen, Mikkel Boas

    2016-01-01

    A novel procedure for synthesis of bivalent neurotransmitter ligands was developed by reacting O-benzyl protected N-nosylated dopamine and serotonin with alkyl- or PEG-linked diols under Fukuyama-Mitsunobu conditions in the presence of DIAD/PPh3 generating three different bivalent neurotransmitte...

  11. Lanthanide(III) Complexes with Tridentate Schiff Base Ligand ...

    African Journals Online (AJOL)

    Lanthanide complexes, hydrazino, antioxidant activity, X-ray structure. 1. Introduction ... measured using a Johnson Matthey scientific magnetic suscepti- bility balance. 2.1. .... of the ligand and that the nitrogen atom supporting this proton is not involved in the ... 4f-electrons are not involved in the coordination. These facts.

  12. The thermodynamic principles of ligand binding in chromatography and biology

    DEFF Research Database (Denmark)

    Mollerup, Jørgen

    2007-01-01

    the general thermodynamic principles of ligand binding. Models of the multi-component adsorption in ion-exchange and hydrophobic chromatography, HIC and RPLC, are developed. The parameters in the models have a well-defined physical significance. The models are compared to the Langmuir model...

  13. Optimal Overlay of Ligands with Flexible Bonds Using Differential Evolution

    DEFF Research Database (Denmark)

    Kristensen, Thomas Greve; Pedersen, Christian Storm

    2009-01-01

    might improve the quality of the search by taking all of these into account. This can be done by generating a meta-structure which summarizes the active ligands and use this meta-structure for querying the database. In this paper we propose a method for making such a meta-structure by making a multiple...

  14. Ligand-mediated adhesive mechanics of two static, deformed spheres.

    Science.gov (United States)

    Sircar, Sarthok; Nguyen, Giang; Kotousov, Andrei; Roberts, Anthony J

    2016-10-01

    A self-consistent model is developed to investigate attachment/detachment kinetics of two static, deformable microspheres with irregular surface and coated with flexible binding ligands. The model highlights how the microscale binding kinetics of these ligands as well as the attractive/repulsive potential of the charged surface affects the macroscale static deformed configuration of the spheres. It is shown that in the limit of smooth, neutrally charged surface (i.e., the dimensionless inverse Debye length, [Formula: see text]), interacting via elastic binders (i.e., the dimensionless stiffness coefficient, [Formula: see text]) the adhesion mechanics approaches the regime of application of the JKR theory, and in this particular limit, the contact radius, R c , scales with the particle radius, R, according to the scaling law, [Formula: see text]. We show that static, deformed, highly charged, ligand-coated surface of micro-spheres exhibit strong adhesion. Normal stress distribution within the contact area adjusts with the binder stiffness coefficient, from a maximum at the center to a maximum at the periphery of the region. Although reported in some in vitro experiments involving particle adhesion, until now a physical interpretation for this variation of the stress distribution for deformable, charged, ligand-coated microspheres is missing. Surface roughness results in a diminished adhesion with a distinct reduction in the pull-off force, larger separation gap, weaker normal stress and limited area of adhesion. These results are in agreement with the published experimental findings.

  15. Synergistic Effects of PPARγ Ligands and Retinoids in Cancer Treatment

    Directory of Open Access Journals (Sweden)

    Masahito Shimizu

    2008-01-01

    Full Text Available Peroxisome proliferator-activated receptors (PPARs are members of the nuclear receptor superfamily. The activation of PPARs by their specific ligands is regarded as one of the promising strategies to inhibit cancer cell growth. However, recent clinical trials targeting several common cancers showed no beneficial effect when PPAR ligands are used as a monotherapy. Retinoid X receptors (RXRs, which play a critical role in normal cell proliferation as a master regulator for nuclear receptors, preferentially form heterodimers with PPARs. A malfunction of RXRα due to phosphorylation by the Ras/MAPK signaling pathway is associated with the development of certain types of human malignancies. The activation of PPARγ/RXR heterodimer by their respective ligands synergistically inhibits cell growth, while inducing apoptosis in human colon cancer cells when the phosphorylation of RXRα was inhibited. We herein review the synergistic antitumor effects produced by the combination of the PPAR, especially PPARγ, ligands plus other agents, especially retinoids, in a variety of human cancers. We also focus on the phosphorylation of RXRα because the inhibition of RXRα phosphorylation and the restoration of its physiological function may activate PPAR/RXR heterodimer and, therefore, be a potentially effective and critical strategy for the inhibition of cancer cell growth.

  16. (II) complexes containing isocyanide and labile nitrile ligands

    African Journals Online (AJOL)

    A new ruthenium(II) complex containing both acetonitrile and propionitrile moieties as coordinating ligands has been prepared. The treatment of the polymer [{RuCl2(COD)}x], (COD = cycloocta-1,5-diene) (1) with a mixture of acetonitrile and propionitrile under reflux produced a new precursor ...

  17. Water-soluble diphosphadiazacyclooctanes as ligands for aqueous organometallic catalysis

    KAUST Repository

    Boulanger, Jérôme

    2012-12-01

    Two new water-soluble diphosphacyclooctanes been synthesized and characterized by NMR and surface tension measurements. Both phosphanes proved to coordinate rhodium in a very selective way as well-defined bidentates were obtained. When used in Rh-catalyzed hydroformylation of terminal alkenes, both ligands positively impacted the reaction chemoselectivity. © 2012 Elsevier B.V.

  18. Biosensors engineered from conditionally stable ligand-binding domains

    Science.gov (United States)

    Church, George M.; Feng, Justin; Mandell, Daniel J.; Baker, David; Fields, Stanley; Jester, Benjamin Ward; Tinberg, Christine Elaine

    2017-09-19

    Disclosed is a biosensor engineered to conditionally respond to the presence of specific small molecules, the biosensors including conditionally stable ligand-binding domains (LBDs) which respond to the presence of specific small molecules, wherein readout of binding is provided by reporter genes or transcription factors (TFs) fused to the LBDs.

  19. The Ligand Substitution Reactions of Hydrophobic Vitamin B ...

    African Journals Online (AJOL)

    NJD

    Vitamin B. 12. Derivatives. Reaction of Cobyric Acid. Heptapropyl Ester with Heterocyclic N-donor Ligands. Mohamed S.A. .... RESEARCH ARTICLE. M.S.A. Hamza ..... neutralized with NaHCO3 and treated with excess KCN to give. DCCbs-Pr.

  20. Fluorescent ligands for studying neuropeptide receptors by confocal microscopy

    Directory of Open Access Journals (Sweden)

    A. Beaudet

    1998-11-01

    Full Text Available This paper reviews the use of confocal microscopy as it pertains to the identification of G-protein coupled receptors and the study of their dynamic properties in cell cultures and in mammalian brain following their tagging with specific fluorescent ligands. Principles that should guide the choice of suitable ligands and fluorophores are discussed. Examples are provided from the work carried out in the authors' laboratory using custom synthetized fluoresceinylated or BODIPY-tagged bioactive peptides. The results show that confocal microscopic detection of specifically bound fluorescent ligands permits high resolution appraisal of neuropeptide receptor distribution both in cell culture and in brain sections. Within the framework of time course experiments, it also allows for a dynamic assessment of the internalization and subsequent intracellular trafficking of bound fluorescent molecules. Thus, it was found that neurotensin, somatostatin and mu- and delta-selective opioid peptides are internalized in a receptor-dependent fashion and according to receptor-specific patterns into their target cells. In the case of neurotensin, this internalization process was found to be clathrin-mediated, to proceed through classical endosomal pathways and, in neurons, to result in a mobilization of newly formed endosomes from neural processes to nerve cell bodies and from the periphery of cell bodies towards the perinuclear zone. These mechanisms are likely to play an important role for ligand inactivation, receptor regulation and perhaps also transmembrane signaling.

  1. Tissue distribution of the death ligand TRAIL and its receptors

    NARCIS (Netherlands)

    Spierings, DC; de Vries, EG; Vellenga, E; van den Heuvel, FA; Koornstra, JJ; Wesseling, J; Hollema, H; de Jong, S

    Recombinant human (rh) TNF-related apoptosis-inducing ligand (TRAIL) harbors potential as an anticancer agent. RhTRAIL induces apoptosis via the TRAIL receptors TRAIL-R1 and TRAIL-R2 in tumors and is non-toxic to nonhuman primates. Because limited data are available about TRAIL receptor

  2. Synthesis and evaluation of potential ligands for nuclear waste processing

    NARCIS (Netherlands)

    Iqbal, M.

    2012-01-01

    The research presented in this thesis deals with the synthesis and evaluation of new potential ligands for the complexation of actinide and lanthanide ions either for their extraction from bulk radioactive waste or their stripping from an extracted organic phase for final processing of the waste. In

  3. Development and Application of Ligand-Exchange Reaction Method ...

    African Journals Online (AJOL)

    Purpose: This paper presents an improved kinetic-spectrophotometric procedure for determining clonazepam (CZP) in pharmaceutical formulations and human serum. Methods: The method is based on ligand-exchange reaction. The reaction was followed spectrophotometrically by measuring the rate of change of ...

  4. Amidinate Ligands in Zinc coordination sphere: Synthesis and ...

    Indian Academy of Sciences (India)

    Amidinate Ligands in Zinc coordination sphere: Synthesis and structural diversity. SRINIVAS ANGA, INDRANI BANERJEE and TARUN K PANDA. ∗. Department of Chemistry, Indian Institute of Technology Hyderabad, Kandi 502 285,. Sangareddy, Telangana, India e-mail: tpanda@iith.ac.in. MS received 25 February 2016; ...

  5. synthesis and spectra characterization of mixed- ligand complexes

    African Journals Online (AJOL)

    BARTH EKWUEME

    The Schiff base ligand, N-Propylidene-2-methylpyridylamine was obtained from the condensation of 2- aminomethypyridine and propanal.Also, its complexes with Cu(II),Ni(II),Zn(II),Co(II) .... determined with Thomas–Hoover capillary melting apparatus. RESULTS AND DISCUSSION. N-propylidene-2-methylpyridylamine ...

  6. Redox Potentials of Ligands and Complexes – a DFT Approach

    African Journals Online (AJOL)

    NICO

    A review of the limited literature concerned with theoretical ways to predict experimentally measured redox potentials of ligands and ... electrode surface, over-potentials and high solvent resistance, ... A correlation coefficient of 0.969 in the linear relation with ... of E0' were performed in two steps, i.e. calculation of the free.

  7. Selective Electrocatalytic Activity of Ligand Stabilized Copper Oxide Nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    Kauffman, Douglas R; Ohodnicki, Paul R; Kail, Brian W; Matranga, Christopher

    2011-01-01

    Ligand stabilization can influence the surface chemistry of Cu oxide nanoparticles (NPs) and provide unique product distributions for electrocatalytic methanol (MeOH) oxidation and CO{sub 2} reduction reactions. Oleic acid (OA) stabilized Cu{sub 2}O and CuO NPs promote the MeOH oxidation reaction with 88% and 99.97% selective HCOH formation, respectively. Alternatively, CO{sub 2} is the only reaction product detected for bulk Cu oxides and Cu oxide NPs with no ligands or weakly interacting ligands. We also demonstrate that OA stabilized Cu oxide NPs can reduce CO{sub 2} into CO with a {approx}1.7-fold increase in CO/H{sub 2} production ratios compared to bulk Cu oxides. The OA stabilized Cu oxide NPs also show 7.6 and 9.1-fold increases in CO/H{sub 2} production ratios compared to weakly stabilized and non-stabilized Cu oxide NPs, respectively. Our data illustrates that the presence and type of surface ligand can substantially influence the catalytic product selectivity of Cu oxide NPs.

  8. QSAR ligand dataset for modelling mutagenicity, genotoxicity, and rodent carcinogenicity

    Directory of Open Access Journals (Sweden)

    Davy Guan

    2018-04-01

    Full Text Available Five datasets were constructed from ligand and bioassay result data from the literature. These datasets include bioassay results from the Ames mutagenicity assay, Greenscreen GADD-45a-GFP assay, Syrian Hamster Embryo (SHE assay, and 2 year rat carcinogenicity assay results. These datasets provide information about chemical mutagenicity, genotoxicity and carcinogenicity.

  9. Designer Ligands. Part 13. Synthesis and Catalytic Activity of ...

    African Journals Online (AJOL)

    Copper(I), copper(II), cobalt(II) and zinc(II) complexes of a macrocyclic, multidentate Schiff-base ligand have been prepared and, with the exception of the zinc(II) complex, have been shown to exhibit biomimetic catecholase activity. Keywords: Copper(II);Cobalt(II); Zinc(II); Biomimetic complexes; Catecholase activity

  10. Fas Ligand Expression in Lynch Syndrome-Associated Colorectal Tumours

    NARCIS (Netherlands)

    Koornstra, Jan J.; de Jong, Steven; Boersma-van Eck, Wietske; Zwart, Nynke; Hollema, Harry; de Vries, Elisabeth G. E.; Kleibeuker, Jan H.

    Fas Ligand (FasL) expression by cancer cells may contribute to tumour immune escape via the Fas counterattack against tumour-infiltrating lymphocytes (TILs). Whether this plays a role in colorectal carcinogenesis in Lynch syndrome was examined studying FasL expression, tumour cell apoptosis and

  11. Speciation of Zinc Mixed Ligand Complexes in Salt Water Systems ...

    African Journals Online (AJOL)

    Speciation of Zinc Mixed Ligand Complexes in Salt Water Systems. ... method has been used to study heavy metal interaction in model lake water in KNO3 ... is of no consequential effect because in its normal state, the [OH-] of the lake water is ...

  12. Water-soluble diphosphadiazacyclooctanes as ligands for aqueous organometallic catalysis

    KAUST Repository

    Boulanger, Jé rô me; Bricout, Hervé ; Tilloy, Sé bastien; Fihri, Aziz; Len, Christophe; Hapiot, Fré dé ric; Monflier, É ric

    2012-01-01

    Two new water-soluble diphosphacyclooctanes been synthesized and characterized by NMR and surface tension measurements. Both phosphanes proved to coordinate rhodium in a very selective way as well-defined bidentates were obtained. When used in Rh-catalyzed hydroformylation of terminal alkenes, both ligands positively impacted the reaction chemoselectivity. © 2012 Elsevier B.V.

  13. Iron(III) complexes of certain tetradentate phenolate ligands as ...

    Indian Academy of Sciences (India)

    non-heme iron enzymes, which catalyse the oxidative cleavage of catechols to cis, cis-muconic acids with the incorporation of ... nature of heterocyclic rings of the ligands and the methyl substituents on them regulate the electronic spectral features .... and simple substitution reactions.19,21 The complexes of [H2(L5)] and ...

  14. Trapping of palindromic ligands within native transthyretin prevents amyloid formation

    Science.gov (United States)

    Kolstoe, Simon E.; Mangione, Palma P.; Bellotti, Vittorio; Taylor, Graham W.; Tennent, Glenys A.; Deroo, Stéphanie; Morrison, Angus J.; Cobb, Alexander J. A.; Coyne, Anthony; McCammon, Margaret G.; Warner, Timothy D.; Mitchell, Jane; Gill, Raj; Smith, Martin D.; Ley, Steven V.; Robinson, Carol V.; Wood, Stephen P.; Pepys, Mark B.

    2010-01-01

    Transthyretin (TTR) amyloidosis is a fatal disease for which new therapeutic approaches are urgently needed. We have designed two palindromic ligands, 2,2'-(4,4'-(heptane-1,7-diylbis(oxy))bis(3,5-dichloro-4,1-phenylene)) bis(azanediyl)dibenzoic acid (mds84) and 2,2'-(4,4'-(undecane-1,11-diylbis(oxy))bis(3,5-dichloro-4,1-phenylene)) bis(azanediyl)dibenzoic acid (4ajm15), that are rapidly bound by native wild-type TTR in whole serum and even more avidly by amyloidogenic TTR variants. One to one stoichiometry, demonstrable in solution and by MS, was confirmed by X-ray crystallographic analysis showing simultaneous occupation of both T4 binding sites in each tetrameric TTR molecule by the pair of ligand head groups. Ligand binding by native TTR was irreversible under physiological conditions, and it stabilized the tetrameric assembly and inhibited amyloidogenic aggregation more potently than other known ligands. These superstabilizers are orally bioavailable and exhibit low inhibitory activity against cyclooxygenase (COX). They offer a promising platform for development of drugs to treat and prevent TTR amyloidosis. PMID:21059958

  15. Plant twitter: ligands under 140 amino acids enforcing stomatal patterning.

    Science.gov (United States)

    Rychel, Amanda L; Peterson, Kylee M; Torii, Keiko U

    2010-05-01

    Stomata are an essential land plant innovation whose patterning and density are under genetic and environmental control. Recently, several putative ligands have been discovered that influence stomatal density, and they all belong to the epidermal patterning factor-like family of secreted cysteine-rich peptides. Two of these putative ligands, EPF1 and EPF2, are expressed exclusively in the stomatal lineage cells and negatively regulate stomatal density. A third, EPFL6 or CHALLAH, is also a negative regulator of density, but is expressed subepidermally in the hypocotyl. A fourth, EPFL9 or STOMAGEN, is expressed in the mesophyll tissues and is a positive regulator of density. Genetic evidence suggests that these ligands may compete for the same receptor complex. Proper stomatal patterning is likely to be an intricate process involving ligand competition, regional specificity, and communication between tissue layers. EPFL-family genes exist in the moss Physcomitrella patens, the lycophyte Selaginella moellendorffii, and rice, Oryza sativa, and their sequence analysis yields several genes some of which are related to EPF1, EPF2, EPFL6, and EPFL9. Presence of these EPFL family members in the basal land plants suggests an exciting hypothesis that the genetic components for stomatal patterning originated early in land plant evolution.

  16. Colloidal-quantum-dot photovoltaics using atomic-ligand passivation

    KAUST Repository

    Tang, Jiang

    2011-09-18

    Colloidal-quantum-dot (CQD) optoelectronics offer a compelling combination of solution processing and spectral tunability through quantum size effects. So far, CQD solar cells have relied on the use of organic ligands to passivate the surface of the semiconductor nanoparticles. Although inorganic metal chalcogenide ligands have led to record electronic transport parameters in CQD films, no photovoltaic device has been reported based on such compounds. Here we establish an atomic ligand strategy that makes use of monovalent halide anions to enhance electronic transport and successfully passivate surface defects in PbS CQD films. Both time-resolved infrared spectroscopy and transient device characterization indicate that the scheme leads to a shallower trap state distribution than the best organic ligands. Solar cells fabricated following this strategy show up to 6% solar AM1.5G power-conversion efficiency. The CQD films are deposited at room temperature and under ambient atmosphere, rendering the process amenable to low-cost, roll-by-roll fabrication. © 2011 Macmillan Publishers Limited. All rights reserved.

  17. : Recyclable, ligand free palladium(II) catalyst for Heck reaction

    Indian Academy of Sciences (India)

    well as heterogeneous palladium catalysts, generated from either palladium(0) compounds or palladium(II) acetate or chloride salts.6 Several ligands such as phosphines, phoshites, carbenes, thioethers have been successfully employed for this reaction.7 However, homogeneous catalysis results in problems of recovery.

  18. Group 4 Metal Complexes of Chelating Cyclopentadienyl-ketimide Ligands

    Czech Academy of Sciences Publication Activity Database

    Večeřa, M.; Varga, Vojtěch; Císařová, I.; Pinkas, Jiří; Kucharczyk, P.; Sedlařík, V.; Lamač, Martin

    2016-01-01

    Roč. 35, č. 5 (2016), s. 785-798 ISSN 0276-7333 R&D Projects: GA ČR(CZ) GA14-08531S; GA MŠk(CZ) LO1504 Institutional support: RVO:61388955 Keywords : group 4 metal complexes * cyclopentadienyl-ketimide ligands * metallocenes Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.862, year: 2016

  19. Synthesis and Spectroscopic Studies of Mixed Ligand Complexes of Pt(II and Pd(II with Ethyl-α-Isonitrosoacetoacetate and Dienes

    Directory of Open Access Journals (Sweden)

    Anita Krishankant Taksande

    2015-12-01

    Full Text Available The mixed ligand complexes of the kind [M(L1 (L2] where M= Pt(II, Pd(II.L1 = primary ligand ethyl-α-isonitrosoacetoacetate derived from reaction between ethyl acetoacetate, acetic acid and sodium nitrite and L2=secondary ligand para-phenyldiamine (PPD are synthesized. All the prepared complexes were identified and confirmed by elemental analysis, molar conductance measurements, and infrared electronic absorption. Their complexes has been made based on elemental analysis, molar conductivity, UV-Vis, FT-IR and 1HNMR spectroscopy and magnetic moment measurements as well as thermal analysis (TGA and DTA. The elemental analysis information recommends that the stoichiometry of the complexes to be 1:2:1. The molar conductance measurements of the complexes indicate their non-electrolytic nature. The infrared spectral information showed the coordination sites of the free ligand with the central metal particle. The electronic absorption spectral information disclosed the existence of an octahedral geometry for Pt(II and Pd(II complexes. DOI: http://dx.doi.org/10.17807/orbital.v7i4.633 

  20. Identification of VDR Antagonists among Nuclear Receptor Ligands Using Virtual Screening

    Directory of Open Access Journals (Sweden)

    Kelly Teske

    2014-04-01

    Full Text Available Herein, we described the development of two virtual screens to identify new vitamin D receptor (VDR antagonists among nuclear receptor (NR ligands. Therefore, a database of 14330 nuclear receptor ligands and their NR affinities was assembled using the online available “Binding Database.” Two different virtual screens were carried out in conjunction with a reported VDR crystal structure applying a stringent and less stringent pharmacophore model to filter docked NR ligand conformations. The pharmacophore models were based on the spatial orientation of the hydroxyl functionalities of VDR's natural ligands 1,25(OH2D3 and 25(OH2D3. The first virtual screen identified 32 NR ligands with a calculated free energy of VDR binding of more than -6.0 kJ/mol. All but nordihydroguaiaretic acid (NDGA are VDR ligands, which inhibited the interaction between VDR and coactivator peptide SRC2-3 with an IC50 value of 15.8 μM. The second screen identified 162 NR ligands with a calculated free energy of VDR binding of more than -6.0 kJ/mol. More than half of these ligands were developed to bind VDR followed by ERα/β ligands (26%, TRα/β ligands (7%, and LxRα/β ligands (7%. The binding between VDR and ERα ligand H6036 as well as TRα/β ligand triiodothyronine and a homoserine analog thereof was confirmed by fluorescence polarization.