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PubMed1993

Dynamics of the effects of levoprotiline and maprotiline on EEG in patients with major depressive episodes (DSM-III-R).

The presented study compares the effect of the well-tested antidepressant maprotiline and a new antidepressant with an atypical pharmacological profile, levoprotiline, on EEG during repeated assessment after single dose administration. From the original number of 34 patients fulfilling the criteria of a major depressive episode (DSM-III-R) on account of a low-voltage record or pathological findings 11 were eliminated. To 12 of the remaining patients levoprotiline was administered and to 11 maprotiline, after a one-week placebo period, in doses of 150 mg. The EEG was recorded after an accommodation session immediately before, 1.5, 3, 4.5, 6 and 24 hours after a single dose administration. The record was taken on a 16-channel average reference montage at rest with closed eyes. Two-minute intervals were divided into 30 four-second periods at a sampling frequency of 128 Hz. From the signal by means of FFT the spectra were estimated and the mean spectrum for the entire recording was calculated. This was then divided into 10 frequency bands. The new method of frequency analysis of alpha-entropy was also used which is a global measure of the difference between two spectra. Three hours after administration of a single dose levoprotiline had an EEG profile corresponding to the profile of tricyclic antidepressants, i.e. it increased the values of the power spectra density in the region of 5-8.5 Hz and in the entire beta band; the decline of power in the alpha band was, however, absent. As regards maprotiline, 3 hours after administration a profile typical for antidepressants was not found; obviously because of the great variance of values of power spectra density as a result of great interindividual differences in the ingestion phase. Changes of the EEG spectrum expressed as values of alpha-entropy during different periods of apparently assessment are not incidental. After the initial rise of values a decline occurs.

Adult↗

PubMed2005

Ab initio molecular dynamics simulation of the aqueous Ru2+/Ru3+ redox reaction: the Marcus perspective.

A well-behaved (low spin) transition metal aqua ion, Ru(aq)(2+), is used as a model system in an ab initio molecular dynamics study of a redox half reaction to which the Marcus theory of electron transfer is assumed to apply. Using constraint methods, we show that aqueous Ru(2+) can be reversibly transformed to Ru(3+) under the control of the classical solvent electrostatic potential as order parameter. The mean force is found to vary linearly with the order parameter in accordance with the Marcus theory. As can be expected for a half reaction, the slope in the oxidized and reduced states are asymmetric differing by approximately a factor of two. As a further test, we verify that the corresponding quadratic potential of mean force is in excellent agreement with the free energy profile obtained from the Gaussian distribution of potential fluctuations sampled from free (unconstrained) runs of the reduced and oxidized system. Similar to experimental electrochemical methods, our simulation scheme enables us to manipulate the effective thermodynamic driving force and align the free energy minima of product and reactant state. The activation energy and reaction entropy computed under these conditions are discussed and analyzed from the Marcus perspective.

Journal Article↗

PubMed1994

Spatial distribution of DNA ploidy in colorectal carcinoma.

This paper reports on the phenomenon of heterogeneity of DNA distribution in colorectal carcinoma. The aim of this study was to find a new strategy in sampling methodology as a solution to the heterogeneity problem by studying ploidy topography. The study was carried out by using image analysis for densitometric measurements of tissue imprints of 19 colorectal specimens after Feulgen staining. Heterogeneity of ploidy in colorectal carcinoma is well known; therefore, we wished to determine whether this heterogeneity is random within different parts of a colorectal tumour. For each tumour, five systematic and reproducible samples were taken from the peripheral, intermediate and central tumoural areas. In addition two samples were taken from adjacent non-tumoural areas: one from the proximal and the other from the distal site with respect to the neoplastic lesion. By using image analysis three parameters were obtained. Mean DNA content was computed for each sample and expressed in arbitrary units (DNA-a.u.) from the measurement of integrated optical density according to the Beer Lambert law. Secondly mean DNA content expressed in relative units (DNA-r.u.) was computed according to an internal euploid control. Finally entropy was computed from each histogram of DNA content. Experimental design was based on a repeated measures analysis of variance with a priori orthogonal comparisons. We found that DNA content and particularly entropy are not randomly distributed. Furthermore, there was a significant difference between the two non-tumoural epithelia.

Colorectal Neoplasms↗

PubMed2006

Three-dimensional square water in the presence of an external electric field.

In this work we study a tridimensional statistical model for the hydrogen-bond (HB) network formed in liquid water in the presence of an external electric field. This model is analogous to the so-called square water, whose ground state gives a good estimate for the residual entropy of the ice. In our case, each water molecule occupies one site of a cubic lattice, and no hole is allowed. The hydrogen atoms of water molecules are disposed at the lines connecting nearest-neighbor sites, in a way that each water can be found in 15 different states. We say that there is a hydrogen bond between two neighboring molecules when only one hydrogen is in the line connecting both molecules. Through Monte Carlo simulations with Metropolis and entropic sampling algorithms, and by exact calculations for small lattices, we determined the dependence of the number of molecules aligned to the field and the number of hydrogen bonds per molecule as a function of temperature and the intensity of the external field. The results for both approaches showed that, different of the two-dimensional case, there is no maximum in the number of HBs as a function of the electric field. However, we observed nonmonotonic behaviors as a function of the temperature of the quantities of interest. We also found the dependence of the entropy on the external electric field at very low temperatures. In this case, the entropy vanishes for the value of the external field for which the contributions to the total energy coming from the HBs and the field become the same.

Journal Article↗

PubMed2005

Analysis of regularity in the EEG background activity of Alzheimer's disease patients with Approximate Entropy.

OBJECTIVE: The aim of this study was to analyse the regularity of the EEG background activity of Alzheimer's disease (AD) patients to test the hypothesis that the irregularity of the AD patients' EEG is lower than that of age-matched controls. METHODS: We recorded the EEG from 19 scalp electrodes in 10 AD patients and 8 age-matched controls and estimated the Approximate Entropy (ApEn). ApEn is a non-linear statistic that can be used to quantify the irregularity of a time series. Larger values correspond to more complexity or irregularity. A spectral analysis was also performed. RESULTS: ApEn was significantly lower in the AD patients at electrodes P3 and P4 (P < 0.01), indicating a decrease of irregularity. We obtained 70% sensitivity and 100% specificity at P3, and 80% sensitivity and 75% specificity at P4. Results seemed to be complementary to spectral analysis. CONCLUSIONS: The decreased irregularity found in the EEG of AD patients in the parietal region leads us to think that EEG analysis with ApEn could be a useful tool to increase our insight into brain dysfunction in AD. However, caution should be applied due to the small sample size. SIGNIFICANCE: This article represents a first step in demonstrating the feasibility of ApEn for recognition of EEG changes in AD.

Aged↗

PubMed2006

Heart rate regularity analysis obtained from pulse oximetric recordings in the diagnosis of obstructive sleep apnea.

Approximate entropy (ApEn) is a technique that can be used to quantify the irregularity or variability of time series. We prospectively evaluated the validity of ApEn of heart rate data obtained from pulse oximetric recordings as a diagnostic test for obstructive sleep apnea (OSA) in patients clinically suspected of suffering this disease. A sample of 187 referred outpatients (147 men and 40 women), with a mean age of 57.9+/-12.8 years and a body mass index of 29.5+/-5.5 kg/m(2), clinically suspected of having OSA were studied using nocturnal pulse oximetric recording performed simultaneously with complete polysomnography. A diagnosis of OSA was confirmed in 111 (59.3%). Patients with OSA presented significantly higher ApEn levels than those without OSA (1.334+/-0.189 vs 1.167+/-0.182). Chronic obstructive pulmonary disease (COPD) was diagnosed for 42 patients. Among these patients, 22 (52.4%) were diagnosed with OSA. COPD patients with OSA showed significantly higher ApEn levels than COPD patients without OSA (1.337+/-0.193 vs 1.184+/-0.173; p=0.01). ApEn correlated significantly with apnea-hypopnea index (r=0.38; p=0.000). There was no significant correlation between ApEn and either age or body mass index. No significant changes were observed in ApEn throughout the night in OSA patients. Using receiver operating characteristic curve analysis, we obtained a diagnostic sensitivity of 71.2%, specificity of 78.9%, positive predictive value of 81.3%, and negative predictive value of 66% at a threshold of 1.272. We conclude that ApEn analysis of heart rate data obtained from pulse oximetric recordings could be a useful tool in the study of OSA.

Arrhythmias, Cardiac↗

PubMed2005

Conformational equilibria and free energy profiles for the allosteric transition of the ribose-binding protein.

The ribose-binding protein (RBP) is a sugar-binding bacterial periplasmic protein whose function is associated with a large allosteric conformational change from an open to a closed conformation upon binding to ribose. The crystal structures of RBP in open and closed conformations have been solved. It has been hypothesized that the open and closed conformations exist in a dynamic equilibrium in solution, and that sugar binding shifts the population from open conformations to closed conformations. Here, we study by computer simulations the thermodynamic changes that accompany this conformational change, and model the structural changes that accompany the allosteric transition, using umbrella sampling molecular dynamics and the weighted histogram analysis method. The open state is comprised of a diverse ensemble of conformations; the open ribose-free X-ray crystal conformations being representative of this ensemble. The unligated open form of RBP is stabilized by conformational entropy. The simulations predict detectable populations of closed ribose-free conformations in solution. Additional interdomain hydrogen bonds stabilize this state. The predicted shift in equilibrium from the open to the closed state on binding to ribose is in agreement with experiments. This is driven by the energetic stabilization of the closed conformation due to ribose-protein interactions. We also observe a significant population of a hitherto unobserved ribose-bound partially open state. We believe that this state is the one that has been suggested to play a role in the transfer of ribose to the membrane-bound permease complex.

Allosteric Regulation↗

PubMed1997

Effects of age on the irregularity of LH and FSH serum concentrations in women and men.

We evaluated an apparent distinction between follicle-stimulating hormone (FSH) and luteinizing hormone (LH) dynamics: visually, it appears that the pattern of serum concentrations of FSH is more irregular than that of LH in younger human females. We studied healthy humans, with LH and FSH serum samples obtained every 10 min for 24 h. Three groups were studied: 24 young females [8 early follicular (EFol), 8 late follicular (LFol), and 8 midluteal (MLut)]; 8 postmenopausal females; and 17 males 21-79 yr of age. To quantify serial irregularity, we utilized approximate entropy (ApEn), a scale- and model-independent statistic. For young females, FSH was consistently more irregular than LH per subject: among the younger subjects, ApEn(FSH) - ApEn(LH) = 0.342 +/- 0.270; ApEn(FSH) > ApEn(LH), P < 0.00001; ApEn(FSH) > ApEn(LH) for 23 of 24 subjects. For each cycle stage, pairwise ApEn(FSH) > ApEn(LH): P < 0.005 for both LFol and MLut, P < 0.01 for EFol. Notably, for the postmenopausal women, the irregularity difference vanished:ApEn(FSH) - ApEn(LH) = 0.008 +/- 0.205. Males exhibited qualitatively similar results: ApEn(FSH)- ApEn(LH) was significantly and negatively correlated with age (r = -0.75, P = 0.0006). The capability to quantify (the extent of) differences between FSH and LH release, beyond the general 1:1 correspondence between primary LH and FSH pulses, suggests a means to assess bihormonal changes as a clinical marker of altered reproductive status in a variety of settings, e.g., a perimenopausal milieu. Mechanistically, the erosion of unequal FSH-LH regularity with age is consistent with a loss of synchrony control within the integrated hypothalamo-pituitary-gonadal axis.

Adult↗

PubMed1999

Actions of estrogen on pulsatile, nyctohemeral, and entropic modes of growth hormone secretion.

The neuroendocrine mechanisms by which estradiol drives growth hormone (GH) secretion in the human are poorly defined. Here we investigate estrogen's specific regulation of the 24-h pulsatile, nyctohemeral, and entropic modes of GH secretion in healthy postmenopausal women. Volunteers (n = 9) received randomly ordered placebo versus estradiol-17beta (1 mg micronized steroid twice daily orally) treatment for 7-10 days and underwent blood sampling at 10-min intervals for 24 h to capture GH release profiles quantitated in a high-sensitivity chemiluminescence assay. Pulsatile GH secretion was appraised via deconvolution analysis, nyctohemeral GH rhythms by cosinor analysis, and the orderliness of GH release patterns via the approximate entropy statistic. Mean (+/-SE) 24-h serum GH concentrations approximately doubled on estrogen treatment (viz., from 0.31 +/- 0.03 to 0.51 +/- 0.07 microgram/l; P = 0.033). Concomitantly, serum insulin-like growth factor-I (IGF-I), luteinizing hormone, and follicle-stimulating hormone concentrations fell, whereas thyroid-stimulating hormone and prolactin levels rose (P < 0.01). The specific neuroendocrine action of estradiol included 1) a twofold amplified mass of GH secreted per burst, with no significant changes in basal GH release, half-life, pulse frequency, or duration; 2) an augmented amplitude and mesor of the 24-h rhythm in GH release, with no alteration in acrophase; and 3) greater disorderliness of GH release (higher approximate entropy). These distinctive and dynamic reactions to estrogen are consistent with partial withdrawal of IGF-I's negative feedback and/or accentuated central drive to GH secretion.

Aged↗

PubMed1987

Nonlinear methods in spectral analysis of NMR signals from living systems.

Two autoregressive procedures, namely Burg's maximum entropy method and Prony's method, have been applied to the processing of 31P NMR signals (free induction decays) of human cells. A comparison of the main advantages obtained by using these methods in the field of the NMR spectral analysis of signals from living samples is here illustrated. Improvements in sensitivity and resolution are obtained with respect to Fourier transform method by using only very few data points.

Adenine Nucleotides↗

PubMed1998

On the application of information theory to neural spike trains.

The nervous system represents time-dependent signals in sequences of discrete action potentials or spikes are identical so that information is carried only in the spike arrival times. We show how to quantify this information, in bits, free from any assumptions about which features of the spike train or input waveform are most important. We apply this approach to the analysis of experiments on a variety of systems, including some where we confront severe sampling problems, and discuss some to the results obtained and hopes for future extensions.

Animals↗

PubMed1998

Effects of acute ACE inhibition on pulsatile renin and aldosterone secretion and their synchrony.

Pulsatile (burstlike) secretion of renin and aldosterone is positively coupled with a short time lag of about 10 to 20 minutes. We investigated how acute interruption of the renin-angiotensin-aldosterone axis, ie, acute angiotensin-converting enzyme (ACE) inhibition, alters the pattern of renin and aldosterone secretion. Eight healthy men (mean age, 22+/-1 years) were studied while on standardized salt intake. They were allocated on 2 occasions in random order to injection of placebo or 1.25 mg of the ACE inhibitor enalaprilat. Blood samples were obtained every 10 minutes for 24 hours for measurement of plasma renin and aldosterone concentrations. The hormone concentration profiles were analyzed using a multiparameter deconvolution technique; basal (tonic) and pulsatile hormone secretion was assessed. The regularity of pulsatile hormone secretion was analyzed using approximate entropy (ApEn). Cross-correlation and cross-ApEn analysis of renin and aldosterone secretion were performed to assess synchrony. Acute ACE inhibition caused an immediate burst of renin release and, in addition, significantly (P<0.01) increased 24-hour pulsatile and total renin secretion. It did not affect basal (nonpulsatile) renin secretion. The amplitude of renin bursts and the mass of hormone secreted per burst were significantly (P<0.01) increased, whereas the burst frequency (ie, number of secretory events) was unchanged. ApEn analysis revealed significantly (P<0.05) more regular renin secretion after ACE inhibition. In contrast, neither basal nor pulsatile aldosterone secretion was affected by administration of enalaprilat. Cross-ApEn analysis documented not only a maintained pattern of reproducibility (ie, synchrony) but also greater conditional regularity between pulsatile renin and aldosterone secretions with acute ACE inhibition. However, the quantitative strength of hormone coupling (assessed by cross-correlation analysis) was markedly diminished by enalaprilat treatment. The present findings suggest that the renin-angiotensin-aldosterone axis may not be completely uncoupled by acute ACE inhibition or that pulsatile renin and aldosterone secretion is driven by a common signal generator that is unaffected by ACE inhibition. In addition, a background basal and pulsatile aldosterone secretion not regulated by the renin-angiotensin axis may exist.

Adult↗

PubMed2003

Computerized ultrasonographic tissue characterization of equine superficial digital flexor tendons by means of stability quantification of echo patterns in contiguous transverse ultrasonographic images.

OBJECTIVE: To describe a method of computerized ultrasonographic tissue characterization that includes structures below the size limits of resolution in equine superficial digital flexor tendons. SAMPLE POPULATION: 2 damaged and 2 structurally normal superficial digital flexor tendons. PROCEDURE: Transverse ultrasonographic images were collected along the tendon long axis. Stability of echo pattern was quantified by means of variation in gray levels of each pixel in contiguous images and expressed as correlation, entropy, and waviness ratios. RESULTS: Normal young and normal old tissues were characterized by high correlation and low entropy and waviness ratios. In necrotic tissue, collapsed intratendinous septa resulted in high correlation, moderate entropy, and high waviness ratios. In early granulation tissue, complete lack of bundle formation resulted in values of zero for correlation and waviness ratios; loose connective tissue matrix resulted in a high entropy ratio. In late granulation tissue, formation of new bundles resulted in a high correlation ratio; swollen intratendinous septa and incomplete organization of connective tissue matrix were reflected in high entropy and waviness ratios. In early fibrotic tissue, rearrangement of tendon bundles resulted in a correlation ratio within reference range and a slight increase in the waviness ratio; an increase in cellularity and lack of fibrillar arrangement led to an increase in the entropy ratio. In late fibrotic and scar tissues, inferior quality of repair with almost complete lack of organization was reflected in low to moderate correlation, low waviness, and high entropy ratios. CONCLUSIONS AND CLINICAL RELEVANCE: Stability of echo patterns accurately reflects homogeneity of tendons in horses.

Aging↗

PubMed2002

Liquid crystal formation in supercoiled DNA solutions.

The critical concentrations pertaining to the liquid crystal formation of pUC18 plasmid in saline solutions were obtained from (31)P nuclear magnetic resonance, polarized light microscopy, and phase equilibrium experiments. The transition is strongly first order with a broad gap between the isotropic and anisotropic phase. The critical boundaries are strongly and reversibly dependent on temperature and weakly dependent on ionic strength. With polarized light microscopy on magnetically oriented samples, the liquid crystalline phase is assigned cholesteric with a pitch on the order of 4 microm. Preliminary results show that at higher concentrations a true crystal is formed. The isotropic-cholesteric transition is interpreted with lyotropic liquid crystal theory including the effects of charge, orientation entropy, and excluded volume effects. It was found that the molecular free energy associated with the topology of the superhelix is of paramount importance in controlling the width of the phase gap. The theoretical results compare favorably with the critical boundary pertaining to the disappearance of the isotropic phase, but they fail to predict the low concentration at which the anisotropic phase first appears.

Anisotropy↗

PubMed2005

Pioglitazone treatment increases spontaneous growth hormone (GH) secretion and stimulated GH levels in polycystic ovary syndrome.

BACKGROUND: Low GH levels, probably due to insulin resistance and increased abdominal fat mass, are well described in polycystic ovary syndrome (PCOS). GH acts as an important ovarian cogonadotropin, and GH disturbances may be an additional pathogenic factor in PCOS. Decreased abdominal fat mass and improved insulin sensitivity during pioglitazone treatment may affect GH secretion. OBJECTIVE: The objective of the study was to investigate the effect of pioglitazone on GH levels in PCOS. DESIGN: Thirty insulin-resistant PCOS patients were randomized to either 16 wk pioglitazone (30 mg/d) or placebo treatment. Before and after intervention, levels of fasting insulin, GH, total IGF-I, free IGF-I, IGF binding protein-1, IGF-II, free fatty acids, testosterone, and SHBG were measured. Patients underwent whole-body dual x-ray absorptiometry scans, pyridostigmine-GHRH tests, and 24-h 20-min integrated blood sampling for measurement of GH. RESULTS: Peak GH and area under the curve for GH in pyridostigmine-GHRH tests and 24-h mean GH concentrations and pulsatile GH secretion significantly increased after pioglitazone treatment. No significant changes were observed in GH pulse frequency, pulse duration, approximate entropy levels, or basal GH release. Levels of IGF binding protein-1 significantly increased, whereas no significant differences were measured in total IGF-I and free IGF-I. Pioglitazone treatment significantly decreased fasting insulin and homeostasis model assessment levels. No significant changes were observed in Ferriman Gallwey score or androgen levels. CONCLUSION: Pioglitazone treatment significantly increased GHRH-stimulated GH levels and 24-h pulsatile GH secretion, probably directly or indirectly due to improved insulin sensitivity.

Absorptiometry, Photon↗

PubMed1995

Determination of the differential effects of hydrogen bonding and water release on the binding of FK506 to native and Tyr82-->Phe82 FKBP-12 proteins using free energy simulations.

We use the thermodynamic integration technique to calculate the free energy associated with the Tyr82-->Phe82 mutation (Y82F) in the protein FKBP-12, both free and bound to known inhibitor FK506 (tacrolimis). We find that the net difference in free energy for the two changes is 0.85 kcal/mol, with the binding of FK506 relatively more favorable for the native protein than the mutant. This net energy compares very favorably with the experimentally measured value of 0.60 kcal/mol. The results indicate that the relatively better binding of FK506 to the native protein is driven by the favorable entropy associated with the release of water molecules from the protein when the ligand binds. For a variety of reasons, modest size of the system, smallness of the change being examined, rapid convergence of the ensemble that needs to be determined and use of statistical estimates to control sampling, we have been able to carry out atypically reliable and reproducible free energy calculations for this protein system. Free energy changes for the two simulations (Y82F FKBP-12/FK506 and Y82F FKBP-12) have been calculated a total of eight times each, to compare a variety of different methodological choices and to ensure that the results are statistically significant. Detailed analysis of the free energy results has been carried out, and indicates that even when applicable, deconvolution of the total free energy into components can be very difficult, that the statistical error estimates can give a reasonable bound on the error in a simulation, and that one must be careful to use the same simulation protocol in all simulations being compared.

Animals↗

PubMed1995

WENDEC: a deconvolution program for processing hormone time-series.

The estimation of the glandular secretory rate from time-series of hormone concentration in plasma can be formulated as a deconvolution problem. In particular, the paper addresses the analysis of frequently sampled data collected in order to study spontaneous pulsatile secretion. Standard deconvolution methods do not allow for the non-negativity constraint and the presence of high-frequency components in the secretory rate. In order to overcome the intrinsic ill-conditioning of the problem, the maximum entropy method is used to obtain a probabilistic representation of the prior knowledge concerning the unknown secretory signal, thus leading to a White Exponential Noise (WEN) model. The deconvolution problem is then posed within a Bayesian framework and solved by means of Maximum-A-Posteriori estimation. The program that implements the algorithm handles non-negativity constraints, provides confidence intervals, and is computationally and memory efficient.

Algorithms↗

PubMed2003

A novel approach to decoy set generation: designing a physical energy function having local minima with native structure characteristics.

We suggest a new approach to the generation of candidate structures (decoys) for ab initio prediction of protein structures. Our method is based on random sampling of conformation space and subsequent local energy minimization. At the core of this approach lies the design of a novel type of energy function. This energy function has local minima with native structure characteristics and wide basins of attraction. The current work presents our motivation for deriving such an energy function and also tests the derived energy function. Our approach is novel in that it takes advantage of the inherently rough energy landscape of proteins, which is generally considered a major obstacle for protein structure prediction. When local minima have wide basins of attraction, the protein's conformation space can be greatly reduced by the convergence of large regions of the space into single points, namely the local minima corresponding to these funnels. We have implemented this concept by an iterative process. The potential is first used to generate decoy sets and then we study these sets of decoys to guide further development of the potential. A key feature of our potential is the use of cooperative multi-body interactions that mimic the role of the entropic and solvent contributions to the free energy. The validity and value of our approach is demonstrated by applying it to 14 diverse, small proteins. We show that, for these proteins, the size of conformation space is considerably reduced by the new energy function. In fact, the reduction is so substantial as to allow efficient conformational sampling. As a result we are able to find a significant number of near-native conformations in random searches performed with limited computational resources.

Animals↗