bluuebunny/crossref_metadata_2025_split huggingface dataset:
Study of Benzodiazepines Receptor Sites Using a Combined QSAR‐CoMFA Approach
Authors: Greco Giovanni , Novellino Ettore , Silipo Carlo , Vittoria Antonio 
Published: January 2010

AbstractA quantitative structure‐activity relationship study on a set of anxiolytic benzodiazepines was carried out using the Hansch approach (QSAR) and the Comparative Molecular Field Analysis (CoMFA).The aim of the study was to investigate the nature of some of the main factors influencing the binding of the benzodiazepines to the CNS receptors. Since our preliminary QSAR results provided evidence of an involvement of a specific ligand‐receptor hydrophobic interaction, the methodological problem of how to properly include the scalar descriptor π in the development of the CoMFA model was extensively examined. The following explanatory variables were considered in the regression analyses: the HOMO and LUMO energies, the total dipole moment, the substituent constants π, ℐ, B1, B5, L, MR, the steric and the electrostatic CoMFA fields. The QSAR and the CoMFA were performed with Multilinear Regression Analysis and Partial Least Squares (PLS) Analysis, respectively. In each of the two methods the cross‐validation procedure was systematically applied to evaluate the significance of the correlation and to establish the most appropriate parametric dimensionality of the calibration models. A deeper insight into the meaning of the CoMFA electrostatic field as explanatory variable of the binding affinity was obtained by correlating the HOMO and LUMO energies with the electrostatic field itself. The results of this study suggest the existence of a specific interaction between the substituents which are in the “C7‐position”, formally corresponding to the 7‐chlorine atom in the structure of diazepam, and a receptor hydrophobic pocket. These substituents can additionally promote, through an electron‐withdrawing effect, a charge‐transfer interaction between the ligand and an electronegative receptor site.
Generalized Single Class Discrimination (GSCD). A New Method for the Analysis of Embedded Structure‐Activity Relationships
Authors: Rose Valerie S. , Wood John , MacFie Halliday J. H. 
Published: January 2010

AbstractGeneralized Single Class Discrimination using Principal Component Analysis (GSCD‐PCA) is a novel method for the analysis of embedded biological activity. It is applicable to the analysis of a continuous activity measure and is suitable for multivariate data sets. It developed as a logical extension of Single Class Discrimination, which we recently described for the analysis of classified embedded biological activity. 4 different GSCD‐PCA algorithms are compared on artificial data sets containing parabolic and linear property‐activity relationships. 2 examples on structure‐activity data sets are given. The method performed well and produced stable, interpretable models.
A study of aromatic three membered rings
Authors: Wang Hong‐Jian , Schleyer Paul v. R. , Wu Judy I. , Wang Yan , Wang Hai‐Jun 
Published: January 2010

AbstractThe resonance energies (REs) of neutral three membered ring analogs of the cyclopropenyl cation, computed using block localized wave function (BLW) methods, reveal considerable variations. The RE's of cyclopropenes substituted with exocyclic double bonded groups CX, (X = O, NH, CH2, S, PH, SiH2) increase with the electronegativity of X in the same row (SiH2 < PH < S and CH2 < NH < O). The extra cyclic resonance energies (ECREs) (an energetic measure of aromaticity based on comparisons with the RE's of acyclic models) of these derivatives range from +10.5 kcal/mol for cyclopropenone (X = O) (somewhat aromatic; the benzene ECRE is 29.3 kcal/mol) to −2.4 kcal/mol (slightly antiaromatic) for X = SiH2. Additional disubstitution of the CC double bond by X′ groups (X′ = CH3, NH2, OH, SiH3, PH2, SH) increases the REs considerably, but has only small effects on the ECREs. Even the ECRE of deltic acid (X = O, X′ = OH) is only increased to +13.3 kcal/mol. The conclusion based on ECRE's, that all 12 of the three membered rings are only marginally aromatic/antiaromatic, is supported by the satisfactorily plot (R2 = 0.92) of ECRE against values of NICS(0)πzz (a superior nucleus chemical independent shift magnetic index of aromaticity), which range only from −6.1 ppm (diatropic) for deltic acid (cf., −35.5 ppm for benzene and −14.2 ppm for the parent cyclopropenium ion) to +8.9 ppm (paratropic) for the silicon derivative, X = SiH2, X′ = SiH3. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
Laser field dependence of intersubband transition in inverse V‐shaped quantum wells
Authors: Burileanu L. M. , Niculescu E. C. 
Published: January 2010

AbstractThe electron energy levels and the envelope wave functions in inverse GaAs/AlGaAs V‐shaped quantum wells (QWs) are calculated using the transfer matrix method. The influence of applied electric and laser fields on the electronic distribution is investigated. In studied systems, a laser‐induced attenuation for anomalous electric polarization of the excited state is found. Also, an oscillator strength increasing under high‐frequency laser radiation is obtained. The results presented in this article can be useful for novel device applications based on the intersubband transitions of electrons. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
The nitric oxide adsorption on gold neutral, cation, and anion atoms: A comparative ab initio MRCI—MRPT2 studies
Authors: Olvera‐Neria O. , Bertin V. , Poulain E. 
Published: January 2010

AbstractThe Auν + NO(2Π) → AuNOν reaction, for ν = −1, 0, +1, anion, neutral, and cation are calculated and predicted at multireference configuration interaction (MRCI) and multireference second order perturbation (MRPT2) levels of theory, in this way the main parameters: reaction path surfaces, total and adsorption energies, optimized geometries, and Mulliken charges distribution are presented and compared. The AuNO (X 1A′) complex is created spontaneously with −11.32 and −13.14 kcal/mol adsorption energies with the MRCI and MRPT2 approaches, respectively. The AuNO bonding in the neutral gold nitrosyl complex has a covalent character and the nitric oxide (NO) molecule is not dissociated. The others excited states (a 3A″, b 3A′, and A 1A″) do not present bonding. The gold nitrosyl cationic (X 2A′, A 2A″, and a 4A″) and anionic (X 2A″ and a 4A″) are bonding and present a dative covalent bond. The Mulliken analysis done for ionic species show that the binding is done through soft electrostatic interactions, due to that there is some charge transfer, delocalized onto the NO molecule for the AuNO± ionic species whereas the AuNO (X 1A′) neutral complex presents a little charge transfer. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
Abnormal first‐trimester ductus venosus blood flow: a marker of cardiac defects in fetuses with normal karyotype and nuchal translucency
Authors: Martínez J. M. , Comas M. , Borrell A. , Bennasar M. , Gómez O. , Puerto B. , Gratacós E. 
Published: January 2010

AbstractObjectiveTo evaluate the independent contribution of ductus venosus (DV) blood flow assessment at 11–14 weeks' gestation to the prediction of congenital heart defects (CHD) in chromosomally normal fetuses, irrespective of the value of the nuchal translucency thickness (NT).MethodsDuring a 4‐year period, all singleton pregnancies from 11 + 0 to 13 + 6 weeks' gestation were scanned for NT and DV blood flow in a tertiary center. Abnormal DV blood flow was defined as either absent or reversed flow during atrial contraction (AR‐DV). Fetal echocardiography was performed in all cases with either NT > 99th percentile or AR‐DV. Follow‐up was assessed by postnatal examination or autopsy in cases of termination of pregnancy or perinatal death.ResultsA total of 6120 pregnancies were scanned at a median gestational age of 12 weeks, and 45 cases of CHD were detected. AR‐DV was found in 206 fetuses, of which 145 (70.4%) had a normal karyotype. Among fetuses with AR‐DV and normal karyotype, 11 cases of CHD were diagnosed, giving a sensitivity of 24.4%, a positive predictive value of 7.6% and an odds ratio of 9.8. Increased NT (> 99th centile) was present in 55 of the 145 (37.9%) cases with AR‐DV and normal karyotype, and in 6/11 (54.5%) of those with CHD. Thus, the group of 90 fetuses with abnormal DV blood flow and normal NT contained five cases of CHD, for a sensitivity of 11.1%, a positive predictive value of 5.5% and an odds ratio of 8.5. Right‐heart anomalies were predominant in those cases with isolated AR‐DV (4/5), but no specific CHD pattern was found in those with increased NT. The detection rate of CHD by the combined use of increased NT and/or AR‐DV in the first trimester improved from 28.9% (13/45) to 40.0% (18/45).ConclusionsIn experienced hands, abnormal DV blood flow in the first trimester is an independent predictor of CHD and should constitute an indication for early echocardiography. In this study, the use of DV blood flow assessment increased early detection of CHD by 11% with respect to the use of NT measurement alone. Copyright © 2010 ISUOG. Published by John Wiley & Sons, Ltd.
Normal fetal salivary glands at 14–16 weeks of gestation as observed by transvaginal ultrasound imaging
Authors: Odeh M. , Ophir E. , Ardekian L. , Bornstein J. 
Published: January 2010

AbstractObjectivesAbsence or congenital anomalies of the parotid glands are associated with significant long‐term morbidity. To date there are no published data on ultrasonographic detection of these defects in early pregnancy. We set out to demonstrate and measure the fetal parotid and submandibular salivary glands at 14–16 weeks using transvaginal ultrasound imaging.MethodsDuring a routine fetal anomaly detection scan in 30 consecutive patients, an attempt was made to examine the fetal parotid and submandibular glands. The fetal head was scanned in transverse sections just below the fetal ears, and the area of the parotid and submandibular glands was inspected. The examination time was not prolonged for the purpose of measuring the salivary glands. The fetal biparietal diameter and the femur length were also documented.ResultsThe median gestational age was 15.4 (range, 14.4–16.5) weeks. In all 30 patients examined, at least one pair of parotid and submandibular glands was clearly visualized and measured. In seven patients the parotid and submandibular glands were visualized on both sides. The median length of the parotid gland was 7.5 (range, 5.5–11.5) mm and that of the submandibular gland was 5.4 (range, 3.7–8.5) mm.ConclusionsThe fetal salivary glands can be demonstrated by transvaginal ultrasound imaging at 14–16 weeks of gestation. This is the first reported study presenting the normal values of salivary gland measurements, which may be important in detecting fetuses with congenital absence or other malformations of the glands. Copyright © 2010 ISUOG. Published by John Wiley & Sons, Ltd.
Intraoperative Determination of PTH Concentrations in Fine Needle Tissue Aspirates to Identify Parathyroid Tissue During Parathyroidectomy
Authors: Horányi János , Duffek László , Szlávik Rezső , Takács István , Tóth Miklós , Romics László 
Published: January 2010

AbstractBackgroundExact tissue identification during parathyroidectomy is essential to successfully cure hyperparathyroidism. PTH level determination from tissue aspirates has been advocated as a “biochemical frozen section” for parathyroid tissue identification. We investigated the sensitivity and specificity of this method in a large cohort of consecutive patients who underwent parathyroidectomy in a tertiary referral center.MethodsPTH levels of 359 tissue aspirates were measured intraoperatively in 223 consecutive patients from March 2006 to December 2008. Suspected parathyroid and control tissues were aspirated with a standardized technique immediately after their excision. Samples were processed for quick‐PTH assay with peripheral blood samples before and after excision. PTH levels from tissue aspirates were correlated with pathological diagnosis. The Mann–Whitney test was used to determine statistical significance (P < 0.05).ResultsA total of 255 parathyroid (196 adenoma, 30 hyperplasia, 4 carcinoma, 25 normal parathyroid) and 104 nonparathyroid tissue (88 thyroid, 16 lymph node, thymus, or fat) aspirates were compared. A highly significant difference was found between PTH levels of parathyroid (8,120 ± 2,711 pg/ml; interquartile range (IQR): 4,949–9,075) and nonparathyroid (0.8 ± 9.29 pg/ml; IQR: 0.4–1.4) tissue aspirates (P < 0.005). This test is 100% sensitive and 100% specific to identify parathyroid tissue for values >84 pg/ml. Furthermore, PTH levels of pathological parathyroid aspirates (8,169 ± 2,597; IQR: 5,634–9,109) were higher than that of normal parathyroid aspirates (4,130 ± 2,952; IQR: 2,569–8,284; P = 0.0011).ConclusionsPTH level determination from tissue aspirates is a highly reliable, quick, and simple method to differentiate parathyroid and nonparathyroid tissues during parathyroidectomy. This method can obviate frozen sections in patients undergoing surgery for hyperparathyroidism.
The Anatomy of Lateral Ligament of the Rectum and Its Role in Total Mesorectal Excision
Authors: Lin Moubin , Chen Weiguo , Huang Liang , Ni Jindi , Yin Lu 
Published: January 2010

AbstractBackgroundLateral ligament of the rectum has suffered many diverse descriptions in its existence and composition. This study was undertaken to define the anatomy, nature, content of the lateral ligament of the rectum, and its role in total mesorectal excision.MethodsCadaver dissections were performed on 32 formalin‐preserved cadavers.ResultsBilateral lateral ligament appeared in all 32 cadavers as a bundle of dense connective tissue traversing between rectum and visceral fascia instead of pelvic sidewall. No substantial tissue strand except pelvic splanchnic nerves was found between visceral fascia and parietal fascia at the same level. The middle rectal artery was observed in only 18 of 64 pelvic‐halves (28.1%). The constant component of the lateral ligament of the rectum was the rectal branches from the pelvic plexus, whereas the middle rectal artery was almost invisible in lateral ligament of the rectum.ConclusionsDuring total mesorectal excision, it is impossible to reveal the lateral ligament of the rectum in the correct plane between visceral and parietal fascia. The entire rectum may be mobilized without the need for ligating the middle rectal artery. The clinical significance of lateral ligament is that, during lateral dissection, if the dense lateral ligament was identified, then the surgical plane was medial to the visceral fascia and incorrect surgical plane thus entered.
Treatment of Perforated Diverticulitis with Generalized Peritonitis: Past, Present, and Future
Authors: Vermeulen Jefrey , Lange Johan F. 
Published: January 2010

AbstractBackgroundThe supposed optimal treatment of perforated diverticulitis with generalized peritonitis has changed several times during the last century, but at present is still unclear.Methods/resultsThe first cases of complicated perforated diverticulitis of the colon were reported in the beginning of the twentieth century. At that time the first therapeutic guidelines were postulated in which an initial nonresectional procedure was provided to be the safest plan of management. After many years in which resection had become standard practice, today, one century later, again (laparoscopic) nonresectional surgery is presented as a safe and promising alternative in treatment of complicated perforated diverticulitis. The question rises what had happened to close the circle?ConclusionsThis paper includes a historic summary of changing patterns in surgical strategies in perforated diverticulitis complicated by generalized peritonitis.
The monitoring of trace elements in blood samples from patients with inborn errors of metabolism
Authors: Tondo Mireia , Lambruschini Nilo , Gomez‐Lopez Lilianne , Gutierrez Alejandra , Moreno Juan , García‐Cazorla Angels , Pérez‐Dueñas Belén , Pineda Mercé , Campistol Jaume , Vilaseca Maria A. , Artuch Rafael 
Published: January 2010

AbstractPatients having inborn errors of intermediary metabolism (IEMs) may have element deficiencies related to dietary treatment. Our objective was to study several elements [cobalt (Co), copper (Cu), zinc (Zn), selenium (Se), manganese (Mn), molybdenum (Mo) and magnesium (Mg)] in patients with IEMs with and without dietary treatment and to compare these results with those established in a healthy paediatric population. We studied 72 patients with IEMs (age range 2 months–44 years; median 10.5 years), with and without protein‐restricted dietary treatment. Control values were established in 92 subjects (age range 1 day–42 years; median 6.5 years). Dietary treatment consisted of a natural protein‐restricted diet supplemented with a special formula, depending on the specific metabolic defect. Samples were analysed with an Agilent 7500ce‐ICP mass spectrometer. Significant differences were observed when we compared patients under dietary treatment and control values for Se and Co (P < 0.0001). No differences were observed for the other elements when the different groups were compared, except for Co (IEM patients without dietary treatment vs control group; P = 0.003). For Se and cobalamin, the daily intake of our patients (Se 48 ± 16 µg/day; cobalamin 3.5 µg/day) was slightly higher than the recommended daily averages (RDAs) (40 µg/day and 1.8 µg/day, respectively). We concluded that IEM patients under dietary treatment showed significantly lower selenium values in spite of correct supplementation, reinforcing the idea that these patients should be regularly monitored, at least for this element. Further investigations seem advisable about Se and Co availability in special diets.
Cognitive reappraisal modulates performance following negative feedback in patients with major depressive disorder
Authors: Fladung A.-K. , Baron U. , Gunst I. , Kiefer M. 
Published: January 2010

BackgroundDepressed patients show impaired performance following negative feedback; the probability of committing an error is increased immediately after an error. This deficit is assumed to be highly specific and to represent a trait marker of major depressive disorder (MDD). Inconsistencies in currently available data could reflect inter-individually different strategies to regulate negative affect. The present study examined modulation of performance following negative feedback by cognitive reappraisal to regulate aversive affect in depressed patients.MethodThirty-three depressed patients and 33 control subjects performed tasks of varying difficulty over a prolonged time. Emotional feedback was given immediately after each trial. Performance was further analysed within subgroups using cognitive reappraisal of aversive events with high and low frequency.ResultsA significant group by task difficulty interaction for absolute number of subsequent errors revealed that depressed patients were especially impaired when receiving negative feedback more frequently. An increased probability of subsequent errors was shown in patients irrespective of task difficulty. Analysis of subgroups revealed higher absolute number and probability of subsequent errors only in depressed patients habitually not using cognitive reappraisal to regulate aversive emotions. Depressed patients using this strategy did not differ from controls.ConclusionsThe present results replicate the observation of impaired performance in depressed patients following failure feedback. Most importantly, a subgroup of patients who habitually rely on cognitive reappraisal of aversion-eliciting events, such as negative performance feedback, was not impaired. This modulatory influence of emotion regulation strategies on performance subsequent to negative feedback suggests that training emotion regulation in achievement situations should be incorporated in current concepts to prevent relapse.
How should DSM-V classify eating disorder not otherwise specified (EDNOS) presentations in women with lifetime anorexia or bulimia nervosa?
Authors: Eddy K. T. , Swanson S. A. , Crosby R. D. , Franko D. L. , Engel S. , Herzog D. B. 
Published: January 2010

ObjectiveAnorexia nervosa (AN) and bulimia nervosa (BN) are marked by longitudinal symptom fluctuations. DSM-IV-TR does not address how to classify eating disorder (ED) presentations in individuals who no longer meet full criteria for these disorders. To consider this issue, we examined subthreshold presentations in women with initial diagnoses of AN and BN.MethodA total of 246 women with AN or BN were followed for a median of 9 years; weekly symptom data were collected at frequent intervals using the Longitudinal Interval Follow-up Evaluation of Eating Disorders (LIFE-EAT-II). Outcomes were ED presentations that were subthreshold for ⩾3 months, including those narrowly missing full criteria for AN or BN, along with binge eating disorder (BED) and purging disorder.ResultsDuring follow-up, most women (77.6%) experienced a subthreshold presentation. Subthreshold presentation was related to intake diagnosis (Wald χ2=8.065, df=2, p=0.018). Individuals with AN most often developed subthreshold presentations resembling AN; those with BN were more likely to develop subthreshold BN. Purging disorder was experienced by half of those with BN and one-quarter of those with AN binge/purge type (ANBP); BED occurred in 20% with BN. Transition from AN or BN to most subthreshold types was associated with improved psychosocial functioning (p<0.001).ConclusionsSubthreshold presentations in women with lifetime AN and BN were common, resembled the initial diagnosis, and were associated with modest improvements in psychosocial functioning. For most with lifetime AN and BN, subthreshold presentations seem to represent part of the course of illness and to fit within the original AN or BN diagnosis.
The asymptotic behaviour in Schwarzschild time of Vlasov matter in spherically symmetric gravitational collapse
Authors: ANDRÉASSON HÅKAN , REIN GERHARD 
Published: January 2010

AbstractGiven a static Schwarzschild spacetime of ADM mass M, it is well known that no ingoing causal geodesic starting in the outer domain r > 2M will cross the event horizon r = 2M in finite Schwarzschild time. We show that in gravitational collapse of Vlasov matter this behaviour can be very different. We construct initial data for which a black hole forms and all matter crosses the event horizon as Schwarzschild time goes to infinity, and show that this is a necessary condition for geodesic completeness of the event horizon. In addition to a careful analysis of the asymptotic behaviour of the matter characteristics our proof requires a new argument for global existence of solutions to the spherically symmetric Einstein–Vlasov system in an outer domain, since our initial data have non-compact support in the radial momentum variable and previous methods break down.