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PubMed1978

The reactions of Pseudomonas cytochrome c-551 oxidase with potassium cyanide.

The binding of cyanide to both oxidized and ascorbate-reduced forms of Pseudomonas cytochrome c-551 oxidase was investigated. Spectral studies on the oxidized enzyme and its apoprotein showed that the ligand can bind to both the c and d, haem components of the molecule, and kinetic observations indicated that both chromophores reacted, under a variety of conditions, with very similar rates. Cyanide combination velocities were dependent on ligand concentration, and increasing the pH also accelerated the reaction; the second-order rate constant was estimated as approx. 0.2M-1 . s-1 at pH 7.0. The binding of cyanide to the protein was observed to have a considerable influence on reduction of the enzyme by ascorbate. Spectral and kinetic observations have revealed that the species haem d13+-cyanide and any unbound haem c may react relatively rapidly with the reductant, but the behaviour of cyanide-bound haem c indicates that it may not be reduced without prior dissociation of the ligand, which occurs relatively slowly. The reaction of reduced Pseudomonas cytochrome oxidase with cyanide is radically different from that of the oxidized protein. In this case the ligand only binds to the haem d1 component and reacts much more rapidly. Stopped-flow kinetic measurements showed the binding to be biphasic in form. Both the rates of these processes were dependent on cyanide concentration, with the fast phase having a second-order rate constant of 9.3 X 10(5) M-1 . s-1 and the slow phase one of 2.3 X 10(5) M-1 . s-1. The relative proportions of the two phases also showed a dependency on cyanide concentration, the slower phase increasing as the cyanide concentration decreased. Computer simulations indicate that a reaction scheme originally proposed for the reaction of the enzyme with CO is capable of providing a reasonable explanation of the experimental results. Static-titration data of the reduced enzyme with with cyanide indicated that the binding was non-stoicheiometric, the ligand-binding curve being sigmoidal in shape. A Hill plot of the results yielded a Hill coefficient of 2.6.

Apoproteins↗
PubMed2001

Evaluation of scatter compensation methods by their effects on parameter estimation from SPECT projections.

Three algorithms for scatter compensation in Tc-99m brain single-photon emission computed tomography (SPECT) were optimized and compared on the basis of the accuracy and precision with which lesion and background activity could be simultaneously estimated. These performance metrics are directly related to the clinically important tasks of activity quantitation and lesion detection, in contrast to measures based solely on the fidelity of image pixel values. The scatter compensation algorithms were (a) the Compton-window (CW) method with a 20% photopeak window, a 92-126 keV scatter window, and an optimized "k-factor," (b) the triple-energy window (TEW) method, with optimized widths of the photopeak window and the abutting scatter window, and (c) a general spectral (GS) method using seventeen 4 keV windows with optimized energy weights. Each method was optimized by minimizing the sum of the mean-squared errors (MSE) of the estimates of lesion and background activity concentrations. The accuracy and precision of activity estimates were then determined for lesions of different size, location, and contrast, as well as for a more complex Bayesian estimation task in which lesion size was also estimated. For the TEW and GS methods, parameters optimized for the estimation task differed significantly from those optimized for global normalized pixel MSE. For optimal estimation, the CW bias of activity estimates was larger and varied more (-2% to 22%) with lesion location and size than that of the other methods. The magnitude of the TEW bias was less than 7% across most conditions, although its precision was worse than that of CW estimates. The GS method performed best, with bias generally less than 4% and the lowest variance; its root-mean square (rms) estimation error was within a few percent of that achievable from primary photons alone. For brain SPECT, estimation performance with an optimized, energy-based, subtractive correction may approach that of an ideal scatter-rejection procedure.

Algorithms↗
PubMed2003

Use of high-resolution measurements for the retrieval of temperature and gas-concentration profiles from outgoing infrared spectra in the presence of cirrus clouds.

We explore ways in which high-spectral-resolution measurements can aid in the retrieval of atmospheric temperature and gas-concentration profiles from outgoing infrared spectra when optically thin cirrus clouds are present. Simulated outgoing spectra that contain cirrus are fitted with spectra that do not contain cirrus, and the residuals are examined. For those lines with weighting functions that peak near the same altitude as the thin cirrus, unique features are observed in the residuals. These unique features are highly sensitive to the resolution of the instrumental line shape. For thin cirrus these residual features are narrow (< or = 0.1 cm(-1)), so high spectral resolution is required for unambiguous observation. The magnitudes of these unique features are larger than the noise of modern instruments. The sensitivities of these features to cloud height and cloud optical depth are also discussed. Our sensitivity studies show that, when the errors in the estimation of temperature profiles are not large, the dominant contribution to the residuals is the misinterpretation of cirrus. An analysis that focuses on information content is also presented. An understanding of the magnitude of the effect and of its dependence on spectral resolution as well as on spectral region is important for retrieving spacecraft data and for the design of future infrared instruments for forecasting weather and monitoring greenhouse gases.

Journal Article↗
PubMed1981

An assessment of spectral analysis of amphetamine-induced behavior.

Testing of a new radio frequency capacitance field type transducer and power spectrum analysis system for assessment of rat behavior is described. Power spectrum estimates of amphetamine-induced behavior had an orderly relationship with behavior ratings ranging from inactive to intense stereotypy. The effects of thorazine dose-response blocking on amphetamine-induced behavior were linear. Separation between adjacent doses could not be accomplished with a single frequency, but required differential frequency-time period information.

Amphetamine↗
PubMed2001

The importance of Doppler angle of insonation on differentiation between 50-69% and 70-99% carotid artery stenosis.

AIM: to investigate the importance of Doppler angle differentiating between 50-69% and >/=70% internal carotid artery (ICA) stenosis. MATERIAL AND METHODS: fifty-one patients with a previous diagnosis of 50-69% ICA stenosis (n =53) were re-evaluated by duplex scanning. Spectral Doppler velocity waveforms were obtained from common carotid (CCA), ICA and external (ECA) carotid arteries with the same Doppler angle of insonation as used at the initial duplex scanning, followed by repeated measurements with a fixed 60 degrees angle of insonation. RESULTS: the peak systolic velocity (PSV) in the ICA was 181+/-55 cm/s (mean+/-SD) at the second duplex scanning when the same angle of insonation (mean 46 degrees +/-9) was used as during the initial investigation. When the examination was done with a 60 degrees angle of insonation, PSV ICA was 261+/-96 cm/s (mean+/-SD). In fifteen arteries the estimated degree of ICA stenosis changed from 50-69% to 70-99% due to the application of a fixed Doppler angle of insonation at 60 degrees. CONCLUSION: the Doppler angle of insonation has a significant effect on spectral Doppler velocity measurements. It is crucial that duplex criteria are standardised with a fixed angle of insonation and that this angle is consistently used during velocity estimations.

Carotid Artery, Internal↗
PubMed2000

Seven-color fluorescence imaging of tissue samples based on Fourier spectroscopy and singular value decomposition.

Seven-color analyses of immunofluorescence-stained tissue samples were accomplished using Fourier spectroscopy-based hyperspectral imaging and singular value decomposition. This system consists of a combination of seven fluorescent dyes, three filtersets, an epifluorescence microscope, a spectral imaging system, a computer for data acquisition, and data analysis software. The spectra of all pixels in a multicolor image were taken simultaneously using a Sagnac type interferometer. The spectra were deconvolved to estimate the contribution of each component dye, and individual dye images were constructed based on the intensities of assigned signals. To obtain mixed spectra, three filter sets, i.e., Bl, Gr, and Rd for Alexa488 and Alexa532, for Alexa546, Alexa568, and Alexa594, and for Cy5 and Cy5.5, respectively, were used for simultaneous excitation of two or three dyes. These fluorophores have considerable spectral overlap which precludes their separation by conventional analysis. We resolved their relative contributions to the fluorescent signal by a method involving linear unmixing based on singular value decomposition of the matrices consisting of dye spectra. Analyses of mouse thymic tissues stained with seven different fluorescent dyes provided clear independent images, and any combination of two or three individual dye images could be used for constructing multicolor images.

Animals↗
PubMed1995

Total body fat estimations by near-infrared interactance, A-mode ultrasound, and underwater weighing.

We studied 94 (41 men and 53 women) healthy 18 to 65 years old Caucasians for body composition utilizing 3 methods: 1) Underwater weighing (UWW) for body density, 2) A-mode ultrasound subcutaneous fat determination, and 3) Near-infrared (NIR) interactance spectral data. We then utilized the Wherry-Doolittle test selection method to predict percent of total body fat (%fat) from either ultrasound or NIR data with anthropometric measurements, optimizing for the fewest number of data points which correlated highly with UWW results. It was found that %fat could be estimated with a correlation of > 0.9 when measured at 4 sites (different between men and women) by ultrasound, age (women) and height (men). We also found a correlation of > 0.8 using 2 sites by NIR, weight, age, and height. It has been suggested that the ultrasound method would produce better estimates of both local and total body fat.

Adipose Tissue↗
PubMed1992

Heterogeneous distributions and dispersive photodissociation rates of benzo[a]pyrene diol-epoxide enantiomer-DNA and -poly(dG-dC).poly(dG-dC) adducts.

Two types of heterogeneity of adducts are illustrated and discussed utilizing non-line narrowed (S2----S0 laser excitation) and line-narrowed (excitation into the (0,0) origin band) fluorescence spectra at low temperatures. The first type (type A) is due to structurally distinct and/or energetically inequivalent conformers. The second one (type B) is provided by an inhomogeneous environment of DNA and polynucleotides. In light of the above, the non-exponential photodissociation kinetics of the (+/-)-anti-BPDE-DNA and -polynucleotide adducts have been reanalyzed in terms of a dispersive first order chemical reaction, where the inhomogeneous effects are explicitly included. It is demonstrated that the DNA structure shows considerable inhomogeneous broadening, and that type B heterogeneity is responsible for the dispersive photodissociation process. The latter is accounted for by a Gaussian distribution of activation energies, with the center of the distribution at approximately 600 meV and the full width at half-maximum equal to approximately 50 meV (approximately 2 kT). Photolabile (+/-)-anti-BPDE-DNA and -polynucleotide adducts are identified as quasi-intercalated (site I) (+)- and (-)-cis-BPDE. The calculated concentrations of cis-BPDE adducts in DNA and polynucleotides from the kinetic data are in very good agreement with the cis-BPDE adduct concentrations obtained from the spectral and/or chemical analysis. The average photodissociation rate and the photodissociation quantum yield of cis- and trans-BPDE adducts are also estimated.

7,8-Dihydro-7,8-dihydroxybenzo(a)pyrene 9,10-oxide↗
PubMed2005

Investigation of H-bonds in 1,1-diphenylethanol by IR spectra measurements.

The parameters of stretching vibrations nu(OH) (frequencies and integral intensities) have been calculated from IR spectra of a large number of H-complexes of 1,1-diphenylethanol [(C(6)H(5))(2)C(CH(3))OH] with solvents of various proton accepting strength which were not regularly reported. The data has been used to estimate the formation enthalpies of H-complexes and the proton-donor action of the mentioned alcohol. Also, correlations between those spectral characteristics have been investigated. The H-bonds in 1,1-diphenylethanol (DPE) have been investigated depending on concentrations in CCl(4) and temperature by means of infrared (IR) absorption spectra measurements. It has been found that the hydrogen bonds of the crystalline DPE are formed in the manner of cyclic tetramer, while in solutions with the concentration 0.5 mol/l, cyclic dimers are formed, which in higher concentrations change into cyclic tetramers.

Crystallization↗
PubMed2001

Acidic regulation of junction channels between glomus cells in the rat carotid body. Possible role of [Ca(2+)](i).

The purpose of this work was to characterize the gap junctions between cultured glomus cells of the rat carotid body and to assess the effects of acidity and accompanying changes in [Ca(2+)](i) on electric coupling. Dual voltage clamping of coupled glomus cells showed a mean macrojunctional conductance (G(j)) of 1.16 nS+/-0.6 (S.E.), range 0.15-4.86 nS. At normal pH(o) (7.43), a steady transjunctional voltage (DeltaV(j)=100.1+/-10.9 mV) showed multiple junction channel activity with a mean microconductance (g(j)) of 93.98+/-0.6 pS, range 0.3-324.5 pS. Single-channel conductances, calculated as variance/mean g(j), gave a mean value of 16.7+/-0.2 pS, range 5.13-39.38 pS. Manual measurements of single-channel activity showed a mean g(j) of 22.03+/-0.2 pS, range 1.3-160 pS. Computer analysis of the noise spectral density distribution gave a channel mean open time of 12.7+/-1.5 ms, range 6.37-23.42 ms. The number of junction channels, estimated in each experiment from G(j)/single-channel g(j), showed a range of 7 to 258 channels (mean, 107.2). Optical measurements of [Ca(2+)](i) gave a mean value of 80.2+/-4.27 nM at pH(o) of 7.43. Acidification of the medium with lactic acid (1 mM, pH 6.3) induced: 1) Variable changes in G(j) (decreases and increases); 2) A significant decrease in mean g(j) (to 80.36+/-0.34 pS) and in single-channel conductance (g(j)=12.8+/-0.2 pS in computer analyses and 17.23+/-0.2 pS when measured by hand); 3) Variable changes in open times, resulting in a similar mean (12.8+/-1.5 ms) and 4) No change in the number of junction channels. When pH(o) was lowered to 6.3 [Ca(2+)](i) did not change significantly (there were increases and decreases). However, when pH(o) was lowered to 4.4, [Ca(2+)](i) increased significantly to 157.1+/-8.1 nM. It is concluded that saline acidification to pH 6.3 depresses the conductance of junction channels and this effect may be either a direct effect on channel proteins or synergistically enhanced by increases in [Ca(2+)](i). However, there are no studies correlating changes of [Ca(2+)](i) and intercellular coupling in glomus cells. Stronger acidification (pH(o) 4.4), producing much larger changes in [Ca(2+)](i), may enhance this synergism. But, again, there are no studies correlating these effects.

Acid-Base Equilibrium↗
PubMed2000

Perception of three-dimensional shape from texture is based on patterns of oriented energy.

This paper presents empirical support for a new observer model of inferring three-dimensional shape from monocular texture cues. By measuring observers' abilities to estimate the relative three-dimensional curvature along a textured surface from two-dimensional projected images, and concurrently examining the local spectral changes occurring in the projected image for various texture patterns, we have found that correlated changes in oriented energy along lines corresponding to the lines of maximum and minimum curvature of the surface are crucial for conveying the three-dimensional shape of the surface. Energy along these lines of maximum and minimum curvature can be used to compute the orientation of local surface patches. Texture patterns consisting of simple and complex sinusoidal gratings and plaids, and filtered noise were drawn onto a surface that was corrugated sinusoidally in depth about the horizontal axis and projected in perspective onto an image plane. The perceived relative surface curvature was reconstructed from measurements of local ordinal depth around a central fixation point at 12 different phases of the corrugation. Our results show that: (1) it is neither necessary nor sufficient to identify individual texture elements or texture gradients in order to extract the shape of the surface; (2) one-dimensional frequency modulation is insufficient for conveying complex three-dimensional shape. (3) Veridical ordinal depth is seen only when the projected pattern contains changes in oriented energy along lines corresponding to projected lines of maximum curvature of the surface. (4) For a surface corrugated in depth about the horizontal axis, this pattern of oriented energy arises from energy along the vertical direction in the global Fourier transform of the pre-corrugated pattern. (5) Local orientation changes across lines of minimum curvature can be also critical for conveying shape. (6) These correlated orientation changes along lines of maximum and minimum curvature are entirely lost in parallel projection. Hence texture is a useful cue for shape if the image is a perspective projection. (7) Only some natural textures will provide sufficient monocular cues to support veridical shape inferences, and this can be predicted from their global Fourier transforms.

Computer Simulation↗
PubMed2002

Mannich bases of 3H-pyrrolo[3,2-f]quinoline having vasorelaxing activity.

Mannich bases obtained by aminoalkylation of 3H-pyrrolo[3,2-f]quinoline were designed and prepared as potential vasorelaxing agents. Compounds Ia-Va were characterised by IR, 1H-NMR, mass spectral data and elemental analysis; IIb,c-Vb,c were also confirmed by 1H-NMR spectra of reaction mixtures. To estimate their vascular activity, prototypes 1-(N,N-dimethylaminomethyl)- (Ia) and 1-(4-phenyl-piperazin-1-ylmethyl)- (IVa) 3H-pyrrolo[3,2-f]quinoline derivatives were studied in rat-tail arteries. In tissues precontracted with 0.5 microM 5-hydroxytryptamine (5-HT), 3 microM phenylephrine or 80 mM KCl, Ia and IVa showed endothelium-independent relaxing action. In a preliminary study on the cellular mechanisms of Ia, the influence of propranolol, a beta-receptor antagonist, and ketanserin, a 5-HT(2A)-receptor antagonist, was checked. In the presence of phenylephrine, the vasorelaxing effect of Ia was not affected by these inhibitors.

Animals↗
PubMed2002

Photodegradation monitoring of amlodipine by derivative spectrophotometry.

A derivative spectrophotometric method for the simultaneous determination of amlodipine and its pyridine photodegradation product has been developed. The analytes concentrations were linearly correlated with spectral measurements in the 3rd order UV derivative spectrum through equations obtained by simple and multiple regression analysis. The recovery values were estimated to range from 95 to 99% and the quantitation limit of the photoproduct was found to be equivalent to an impurity level of 1%, with respect to the content of amlodipine. The method could usefully be applied to routine quality control of pharmaceutical formulations containing amlodipine.

Amlodipine↗
PubMed1976

Oxidation of corticosteroids to steroidal-21-oic acids by human liver enzyme.

An enzyme that oxidizes corticosteroids to acidic metabolites has been purified from postmortem human liver. The most rapidly oxidized substrate was 11-deoxycorticosterone (DOC). Other corticosteroids were oxidized at rates that were 10% or less of DOC. The products of DOC oxidation were 3, 20-dioxopregn-4-en-21-oic acid and 20-hydroxy-3-oxopregn-4-en-21-oic acid. The 20-keto acid was the predominant metabolite in all enzyme preparations. Keto acid and hydroxy acid were not interconverted. Enzyme activity was assayed by measuring the transfer of tritium from [21-3H]DOC to water. The enzyme is yellow, and has spectral maxima at 278 and 405 nm. Inhibition by o-phenanthroline suggests that it may be a metalloenzyme. Molecular weight was estimated at 74 000 +/- 8 000; a pH maximum occurred at pH 8-8.5. This enzyme may participate in the in vivo conversion of corticosteroids to the acidic metabolites that we have described previously (H.L. Bradlow et al. (1973), J. Clin. Endocrinol. Metab. 37, 811).

Adrenal Cortex Hormones↗
PubMed2003

New cytotoxic indolic metabolites from a marine Streptomyces.

Three new cytotoxic 3,6-disubstituted indoles (1-3) were isolated from the mycelium of a strain identified as Streptomyces sp. (BL-49-58-005), which was separated from a Mexican marine invertebrate, and their structures established by analysis of NMR and mass spectral data. GI(50) values for 1 and 2 in cytotoxic bioassays against a panel of 14 different tumor cell lines were estimated at micromolar range, while compound 3 showed no activity in the same assays.

Antineoplastic Agents↗
PubMed2006

Analysis of membrane proteins from human chronic myelogenous leukemia cells: comparison of extraction methods for multidimensional LC-MS/MS.

An important strategy for "shotgun proteomics" profiling involves solution proteolysis of proteins, followed by peptide separation using multidimensional liquid chromatography and automated sequencing by mass spectrometry (LC-MS/MS). Several protocols for extracting and handling membrane proteins for shotgun proteomics experiments have been reported, but few direct comparisons of different protocols have been reported. We compare four methods for preparing membrane proteins from human cells, using acid labile surfactants (ALS), urea, and mixed organic-aqueous solvents. These methods were compared with respect to their efficiency of protein solubilization and proteolysis, peptide and protein recovery, membrane protein enrichment, and peptide coverage of transmembrane proteins. Overall, approximately 50-60% of proteins recovered were membrane-associated, identified from Gene Ontology annotations and transmembrane prediction software. Samples extracted with ALS, extracted with urea followed by dilution, or extracted with urea followed by desalting yielded comparable peptide recoveries and sequence coverage of transmembrane proteins. In contrast, suboptimal proteolysis was observed with organic solvent. Urea extraction followed by desalting may be a particularly useful approach, as it is less costly than ALS and yields satisfactory protein denaturation and proteolysis under conditions that minimize reactivity with urea-derived cyanate. Spectral counting was used to compare datasets of proteins from membrane samples with those of soluble proteins from K562 cells, and to estimate fold differences in protein abundances. Proteins most highly abundant in the membrane samples showed enrichment of integral membrane protein identifications, consistent with their isolation by differential centrifugation.

Cell Extracts↗
PubMed2005

Kinetics and product studies of the reaction of Br, Cl, and NO with ClOOCl using discharge-flow mass spectrometry.

The kinetics of the reactions Cl + ClOOCl --> products, Br + ClOOCl --> products (7), and NO + ClOOCl --> products have been studied as a function of temperature at 1 Torr total pressure using a discharge-flow mass spectrometric technique. The measured rate coefficients, expressed in Arrhenius form, are k5 = (7.60 +/- 0.56) x 10(-11)exp((65.4 +/- 17.9)/T) cm3 s(-1) for 217 K < T < 298 K, and k7 = (5.88 +/- 0.50) x 10(-12) exp(-173 +/- 20/T) cm3 s(-1) for 223 K < T< 298 K. The observed temperature dependencies of these rate coefficients indicate a common direct halogen atom abstraction mechanism. Mass spectral product studies indicate that BrCl is the only major Br-containing product from reaction. Extensive product studies were used to estimate that the peroxide form of the ClO-dimer is formed in > 90% yield from the ClO self-reaction. No evidence for the formation of ClOClO and ClClO2 was observed. No reaction between NO and ClOOCl was observed and an upper limit of k8 < 1 x 10(-15) cm3 s(-1) for 220 K < T < 298 K was determined.

Journal Article↗
PubMed1991

1H-NMR study on the structure of lysozyme from guinea hen egg white.

The structure of lysozyme from guinea hen egg white (GEWL), which differs from hen egg white lysozyme (HEWL) by ten amino acid substitutions, was investigated by nuclear magnetic resonance (NMR) spectroscopy. GEWL and HEWL were very similar to each other in their tertiary structure as judged from the profile of 1H-NMR spectra, pH titration, and an N-acetylglucosamine trisaccharide [(GlcNAc)3 binding experiment. However, we have noticed several characteristics which distinguish GEWL from HEWL. The signal of Trp 108 indole N1H of GEWL was shifted upfield by about 0.3 ppm when compared with that of HEWL, and its hydrogen exchange was faster than that of HEWL. The pKa values of Glu 35 estimated from the pH titration curve of Trp 108 indole N1H were different between GEWL and HEWL. From a careful examination of spectral changes caused by (GlcNAc)3 binding, the changes in the chemical shift values of Trp 28 C5H and Asn 59 alpha CH of GEWL were found to be slightly larger than those of HEWL. Ile 55 of HEWL is replaced by valine in GEWL. Such a replacement may affect the neighboring hydrogen bonding between the main chain C = O of Leu 56 and Trp 108 indole N1H, resulting in a change in the microenvironment of the substrate-binding site near Trp 108.

Acetylglucosamine↗