Effectiveness of Green Cupric Oxide Nanoparticles for Walnut Storage Pest Management.

Walnut yield and quality are often affected by beetle infestations, particularly those caused by Carpophilus truncatus (Murray) (Nitidulidae) and Oryzaephilus mercator (L.) (Silvanidae). Beetle damage exposes walnuts to microbial food spoilers such as Fusarium species. Insecticides currently used for beetle control are environmentally unfriendly. This work explored a green synthesis approach for copper oxide nanoparticles (CuO-NPs) in a basic medium at 30°C by hydrolates, aqueous extracts obtained from Lippia integrifolia and Pimpinella anisum, denoted as CuO-I and CuO-A, respectively. Characterization through XRD, FT-IR, Raman, UV-visible absorbance, and AFM techniques indicated that CuO-A and CuO-I have a size ranging from 2-10 nm in height. The antifungal assay showed that both have a similar efficacy (MID = 320 µg), 3-fold stronger than CuO- NPs obtained in absence of hydrolates (denoted CuO-W) (MID = 960 µg), with the broadest inhibitory halos (ID = 126-128 mm) observed for CuO-A. Insecticidal activity of CuO-NPs showed a concentration-dependent behavior, with CuO-I showing an effect comparable to that of diatomaceous earth. SEM images confirmed the adhesion of nanoparticles to insect surfaces, which could induce oxygen deprivation and disruption of metabolic processes. Both CuO-A and CuO-I are promising for their use in integrated pest control in walnut storage.

Excito-repellent and Pesticide-Likeness Properties of Essential Oils on Carpophilus dimidiatus (Fabricius) (Nitidulidae) and Oryzaephilus mercator (L.) (Silvanidae).

Carpophilus dimidiatus (Fabricius) (Nitidulidae) and Oryzaephilus mercator (L.) (Silvanidae) are insect pests that cause severe damage in important walnut growing regions in the northwest of Argentina. The current management approaches for these pests involve the use of unsafe phosphorus pesticides whose overuse have led to farmworker poisoning, pest resistance issues, and environmental contamination. Plant extracts, particularly essential oils, are an alternative source of insect control agents. Excito-repellent essential oils can be used to develop ecofriendly tools for managing the pest population without affecting quality and visual appearance of the stored walnuts. Laboratory studies were conducted to assess the excito-repellent effects of C. dimidiatus and O. mercator of 12 essential oils derived from aromatic plants used as food additives and traditional medicine in Argentina: Aloysia citrodora (AC), Aloysia gratissima (AG), Aloysia gratissima var. Gratissima (AGG), Blepharocalyx salicipholius (BS), Hyptis mutabilis (HM), Lippia junelliana (LJ), Lippia turbinata (LT), Mentha x piperita (MP), Minthostachys mollis (MM), Minthostachys verticillata (MV), Origanum vulgare(OV), and Rosmarinus officinalis (RO). The most bioactive EOs (ERijk ≥ 70%) were Aloysia gratissima var. Gratissima (AGG), Minthostachys verticillata, and Lippia junelliana. Their bioactivity profile and chemical space, characterized from GC-MS measures, Generalized Estimating Equations, and Hierarchical Cluster Analysis, revealed that they are mixtures of very functionalized molecules with physicochemical properties similar to those of insecticides with low residual property that enter the insect body through the respiratory system by inhalation. The AGG, MV, and LJ oils are promising as protective agents of walnut products. In our laboratory, studies of their formulations for use in integrated pest management programs are still ongoing.

Treatment variability and its relationships to outcomes among patients with Wernicke's encephalopathy: A multicenter retrospective study.

BACKGROUND: Despite guidelines and recommendations, Wernicke's encephalopathy (WE) treatment lacks evidence, leading to clinical practice variability. AIMS: Given the overall lack of information on thiamine use for WE treatment, we analyzed data from a large, well-characterized multicenter sample of patients with WE, examining thiamine dosages; factors associated with the use of different doses, frequencies, and routes; and the influence of differences in thiamine treatment on the outcome. METHODS: This retrospective study was conducted with data from 443 patients from 21 centers obtained from a nationwide registry of the Spanish Society of Internal Medicine (from 2000 to 2012). Discharge codes and Caine criteria were applied for WE diagnosis, and treatment-related (thiamine dosage, frequency, and route of administration) demographic, clinical, and outcome variables were analyzed. RESULTS: We found marked variability in WE treatment and a low rate of high-dose intravenous thiamine administration. Seventy-eight patients out of 373 (20.9%) received > 300mg/day of thiamine as initial dose. Patients fulfilling the Caine criteria or presenting with the classic WE triad more frequently received parenteral treatment. Delayed diagnosis (after 24h hospitalization), the fulfillment of more than two Caine criteria at diagnosis, mental status alterations, and folic acid deficiency were associated significantly with the lack of complete recovery. Malnutrition, reduced consciousness, folic acid deficiency, and the lack of timely thiamine treatment were risk factors for mortality. CONCLUSIONS: Our results clearly show extreme variability in thiamine dosages and routes used in the management of WE. Measures should be implemented to ensure adherence to current guidelines and to correct potential nutritional deficits in patients with alcohol use disorders or other risk factors for WE.

Chemical composition and insecticidal activity of essential oils from cultivated and native aromatic plants of Argentina against Carpophilus dimidiatus (Fabricius) (Nitidulidae) and Oryzaephilus mercator (L.) (Silvanidae).

Essential oils from aerial parts of six aromatic plants were analysed by GC-MS. The major compounds identified were γ-terpinene (11.5%), cuminaldehyde (26.6%) and γ-terpinen-7-al (40.6%) in Cuminum cyminum, trans-anethol (95.2%) in Pimpinella anisum, α-pinene (11.6%), limonene (21.0%), ß-caryophyllene (22.3%) and α-humulene (16.7%) in Lippia integrifolia, limonene (40.8%) and artemisia ketone (19.3%) in Lippia junelliana, trans-ß-ocimene (15.6%), 4-ethyl-4-methyl-1-hexene (24.5%), trans-tagetone (20.5%) and verbenone (27.2%) in Tagetes minuta, 1,8-cineole (17.9%),elixene (10.3%) and spathulenol (13.8%) in Aloysia gratissima. Oils with strong insecticidal activity on Carpophilus dimidiatus and Oryzaephilus mercator were from P. anisum (LC50 = 4 µl/L; LC100 = 10 µl/L) and T. minuta (LC50=10.19-12.57 µl/L; LC100=20 µl/L). Scents of C. cyminum and L. junelliana were strong insecticides on O. mercator (LC50=7.02-7.17 µl/L; LC100=10.00-20.00 µl/L). The insecticidal activity was associated to the whole content of C10 molecules and oxygenated constituents. The P. anisum oil is promising as protective agent of nut products.

Alcoholic Liver Disease Among Patients with Wernicke Encephalopathy: A Multicenter Observational Study.

BACKGROUND: data regarding the association between Wernicke encephalopathy (WE) and alcoholic liver disease (ALD) are scarce in spite of alcohol consumption being the main risk factor for WE. AIMS: to describe the frequency of ALD in a cohort of patients diagnosed with WE and alcohol use disorders (AUDs) and to compare the characteristics of WE patients with and without ALD. METHODS: we conducted an observational study in 21 centers through a nationwide registry of the Spanish Society of Internal Medicine. WE Caine criteria were applied and demographic, clinical, and outcome variables were analyzed. RESULTS: 434 patients were included in the study, of which 372 were men (85.7%), and the mean age was 55 ± 11.8 years. ALD was present in 162 (37.3%) patients and we found a higher percentage of cases with tremor, flapping and hallucinations in the ALD group. A total of 22 patients (5.0%) died during admission (7.4% with ALD vs 3.7% without ALD; P = 0.087). Among the ALD patients, a relationship between mortality and the presence of anemia (Odds ratio [OR]=4.6 Confidence interval [CI]95% 1.1-18.8; P = 0.034), low level of consciousness (OR=4.9 CI95% 1.1-21.2; P = 0.031) and previous diagnosis of cancer (OR=10.3 CI95% 1.8-59.5; P = 0.009) was detected. Complete recovery was achieved by 27 patients with ALD (17.8%) and 71 (27.8%) without ALD (P = 0.030). CONCLUSION: the association of WE and ALD in patients with AUDs is frequent and potentially linked to differences in clinical presentation and to poorer prognosis, as compared to alcoholic patients with WE without ALD.

QSAR models for the fumigant activity prediction of essential oils.

The Quantitative Structure-Activity Relationships (QSAR) theory, which allows predicting the insecticidal activity of chemical compounds through calculations from the molecular structure, is applied on 23 essential oils composed of 402 structurally diverse compounds at different chemical compositions. A large number of 114,871 conformation-independent molecular descriptors are computed through different types of freely available open-source programs. Mixture descriptors are calculated based on molecular descriptors of the essential oil components and their composition. The best resulting three-descriptor linear regression models are established through the Replacement Method variable subset selection approach. The results obtained in the present work are interesting for predicting the fumigant activity of these essential oil complex mixtures, by means of simple non-conformational QSAR models.

Arteritis temporal e ictus: análisis de 6 casos / Stroke and temporal arteritis: A study of 6 cases

INTRODUCCIÓN: Aunque la asociación de arteritis de la temporal e ictus isquémico no es frecuente, su diagnóstico y su manejo posterior plantean serias dificultades, requiriendo un alto índice de sospecha. MÉTODOS: Analizamos una serie de 6 pacientes con arteritis de la temporal confirmada por biopsia con ictus isquémico como forma de presentación. Discutimos las características clínicas y las dificultades en su valoración, su evolución a corto y largo plazo, el tratamiento realizado y la utilidad de las nuevas pruebas diagnósticas. RESULTADOS: Nuestra serie de 6 pacientes tenía una edad media de 68,3 años y el 50% eran mujeres. La mayoría de los pacientes asociaba síntomas sistémicos. No hubo diferencias en la afectación de territorio anterior y posterior. La RM y angio, el Doppler y la PET-TAC fueron muy útiles en el diagnóstico y la orientación terapéutica de los pacientes. El seguimiento medio fue de 26 meses y la evolución distó de ser benigna: el 33% quedó con Rankin ≥ 3, falleciendo un paciente. Además, 2 pacientes, tratados con corticoides a dosis plena, tuvieron nuevos ictus. Dos pacientes fueron tratados con angioplastia. CONCLUSIONES: El ictus provocado por la arteritis de células gigantes es una enfermedad potencialmente grave, que requiere una alta sospecha diagnóstica y un tratamiento corticoideo temprano. Los nuevos métodos diagnósticos ayudan a refinar la correcta evaluación de los pacientes y a determinar el tratamiento óptimo. El tratamiento endovascular puede ser una opción terapéutica válida en casos seleccionados

INTRODUCTION: Though uncommon, ischaemic stroke due to temporal arteritis carries serious difficulties for diagnosis and subsequent management and requires a high level of suspicion. METHODS: We analysed a series of 6 patients with biopsy-proven temporal arteritis presenting with ischaemic stroke. We discuss clinical characteristics, difficulties of assessment, short- and long-term progression, treatment, and the usefulness of new diagnostic techniques. RESULTS: Our sample of 6 patients had a mean age of 68.3 years; 50% were women. The majority of patients showed systemic symptoms. Anterior and posterior circulation were affected similarly. MRI angiography, Doppler sonography, and PET-CT proved to be very useful for diagnosis and treatment. Mean follow-up time was 26 months. Clinical outcomes were far from good: 33% scored ≥ 3 on the modified Rankin scale, including one death. Two patients had recurrent stroke despite treatment with full doses of corticosteroids, and 2 underwent angioplasty. CONCLUSIONS: Stroke caused by giant cell arteritis is a serious and potentially severe condition which requires a high level of suspicion and early treatment with corticosteroids. New diagnostic techniques contribute to refining patient assessment and identifying the optimal treatment. Endovascular treatment may be a valid therapeutic option in selected patients

Stroke and temporal arteritis: A study of 6 cases. / Arteritis temporal e ictus: análisis de 6 casos.

INTRODUCTION: Though uncommon, ischaemic stroke due to temporal arteritis carries serious difficulties for diagnosis and subsequent management and requires a high level of suspicion. METHODS: We analysed a series of 6 patients with biopsy-proven temporal arteritis presenting with ischaemic stroke. We discuss clinical characteristics, difficulties of assessment, short- and long-term progression, treatment, and the usefulness of new diagnostic techniques. RESULTS: Our sample of 6 patients had a mean age of 68.3 years; 50% were women. The majority of patients showed systemic symptoms. Anterior and posterior circulation were affected similarly. MRI angiography, Doppler sonography, and PET-CT proved to be very useful for diagnosis and treatment. Mean follow-up time was 26 months. Clinical outcomes were far from good: 33% scored≥3 on the modified Rankin scale, including one death. Two patients had recurrent stroke despite treatment with full doses of corticosteroids, and 2 underwent angioplasty. CONCLUSIONS: Stroke caused by giant cell arteritis is a serious and potentially severe condition which requires a high level of suspicion and early treatment with corticosteroids. New diagnostic techniques contribute to refining patient assessment and identifying the optimal treatment. Endovascular treatment may be a valid therapeutic option in selected patients.

Three probiotic strains exert different effects on plasma bile acid profiles in healthy obese adults: randomised, double-blind placebo-controlled crossover study.

Microbial metabolism in the gut may alter human bile acid metabolism in a way that beneficially affects lipid homeostasis and therefore cardiovascular disease risk. Deconjugation of bile acids by microbes is thought to be key to this mechanism but has yet to be characterised in blood and stool while observing lipid markers. The aim of this study was to determine the effect of 3 different probiotic strains on plasma and stool bile acids in the context of lipid and glucose metabolism. In this 18-week, randomised, double-blind crossover study, healthy adults (53±8 years) with a high waist circumference underwent a 1-week pre-baseline period and were then randomised to receive 1 capsule/day of Bacillus subtilis R0179 (2.5×109 cfu/capsule; n=39), Lactobacillus plantarum HA-119 (5×109 cfu/capsule; n=38), Bifidobacterium animalis subsp. lactis B94 (5×109 cfu/capsule; n=37) or placebo for 6 weeks. Following a 3-week washout and second pre-baseline week, participants were crossed to the other intervention for 6 weeks followed by a 1-week post-intervention period. Blood and stool samples were collected at the beginning and end of each intervention to measure bile acids, serum lipid profiles, and glucose and insulin levels. Data from the placebo intervention were combined for all participants for analyses. In obese participants, the difference (final-baseline) in the sum of deconjugated plasma bile acids was greater with consumption of B. subtilis (691±378 nmol/l, P=0.01) and B. lactis (380±165 nmol/l, P=0.04) than with placebo (98±176 nmol/l, n=57). No significant differences were observed for any probiotics for stool bile acids, serum lipids, blood glucose or insulin. These data suggest that B. subtilis and B. lactis had no effect on glucose metabolism or serum cholesterol but increased deconjugated plasma bile acids in obese individuals. Additional studies should be conducted to confirm these findings and explore potential mechanisms. This trial was registered at clinicaltrials.gov as NCT01879098.

QSAR Study of Biologically Active Essential Oils against Beetles Infesting the Walnut in Catamarca, Argentina.

Essential oils from six species of aromatic plants collected in the Catamarca Province of Argentina were evaluated for their chemical composition and repellent and insecticidal activities against beetles of the genus Carpophilus (Coleoptera: Nitidulidae) and Oryzaephilus (Coleoptera: Silvanidae) that infest the local walnut production. Experimental data were analyzed using generalized estimating equations, with normal distribution and the identity link function. From the spectral information from the tested essential oils, we worked their molecular modeling as mixtures by developing mixture descriptors ( Dmix) that combined the molecular descriptor of each component in the mixture ( d i) and its relative concentration ( x i), i.e., Dmix = f( d i, x i). The application of chemoinformatic approaches determined that a combination of mixture descriptors related to molecular size, branchedness, charge distribution, and electronegativity were useful to explain the bioactivity profile against Carpophilus spp. and Oryzaephilus spp. The reported models were rigorously validated using stringent statistical parameters and essential oils reported with repellent activity against other beetle species from the Nitidulidae and Silvanidae families. This model confirmed each essential oil as a repellent with a comparable performance to the experimental reports.

Differences Between Alcoholic and Nonalcoholic Patients With Wernicke Encephalopathy: A Multicenter Observational Study.

OBJECTIVE: To analyze the differences in characteristics and prognosis between alcoholic and nonalcoholic patients with Wernicke encephalopathy (WE). PATIENTS AND METHODS: A retrospective observational cohort of 468 patients diagnosed with WE with at least 2 Caine criteria was selected from all patients discharged with a diagnosis of WE from 21 medical centers in Spain from January 1, 2000, through December 31, 2012. Demographic, clinical, and outcome variables were described. RESULTS: Among the 468 patients, the most common risk factor was alcoholism (n=434 [92.7%]). More than one-third of patients (n=181 [38.7%]) had the classic WE triad of symptoms (ocular signs, cerebellar dysfunction, and confusion). Among 252 patients for whom magnetic resonance imaging data were available, 135 (53.6%) had WE-related lesions and 42 (16.7%) had cerebellar lesions. Of the 468 patients, 25 (5.3%) died during hospitalization. Alcoholic patients presented more frequently than nonalcoholic patients with cerebellar signs (P=.01) but less frequently with ocular signs (P=.02). Alcoholic patients had a significantly higher frequency of hyponatremia (P=.04) and decreased platelet count (P=.005) compared with nonalcoholics. Alcoholic patients were diagnosed earlier than nonalcoholics (median time to diagnosis, 1 vs 4 days; P=.001) and had shorter hospitalizations (13 vs 23 days; P=.002). CONCLUSION: Compared with nonalcoholic patients, alcoholic patients with WE are more likely to present with cerebellar signs and less likely to have ocular signs. Diagnosis may be delayed in nonalcoholic patients. Mortality in the present series was lower than described previously.

Bifidobacterium bifidum R0071 decreases stress-associated diarrhoea-related symptoms and self-reported stress: a secondary analysis of a randomised trial.

Psychological stress is associated with gastrointestinal (GI) distress. This secondary analysis from a randomised, double-blind, placebo-controlled study examined whether three different probiotics could normalise self-reported stress-associated GI discomfort and reduce overall self-reported stress. Undergraduate students (n=581) received Lactobacillus helveticus R0052, Bifidobacterium longum ssp. infantis R0033, Bifidobacterium bifidum R0071, or placebo. Participants self-reported 2 outcomes for a 6-week period, which included final academic exams: daily level of stress (0=no stress to 10=extremely stressed) and weekly three diarrhoea-related symptoms (DS, 1=no discomfort to 7=severe discomfort) using the GI Symptom Rating Scale. Self-reported stress was positively related to DS (P=0.0068). Mean DS scores were lower with B. bifidum versus placebo at week 2 at the average level of stress and the average body mass index (BMI). DS scores were lower with B. bifidum at week 5 versus week 0 and 1 and with B. infantis R0033 at week 6 versus week 0. DS scores were higher when antibiotics were used in the prior week with placebo (P=0.0092). DS were not different with or without antibiotic use with the probiotics. Only B. bifidum had an effect on self-reported stress scores (P=0.0086). The self-reported stress score was also dependent on hours of sleep per day where it decreased by 0.13 for each additional hour of sleep. During a stressful period, B. bifidum R0071 decreases DS and self-reported stress scores. This trial was registered at clinicaltrials.gov as NCT01709825.

Stress inoculation modeled in mice.

Stress inoculation entails intermittent exposure to mildly stressful situations that present opportunities to learn, practice and improve coping in the context of exposure psychotherapies and resiliency training. Here we investigate behavioral and hormonal aspects of stress inoculation modeled in mice. Mice randomized to stress inoculation or a control treatment condition were assessed for corticosterone stress hormone responses and behavior during open-field, object-exploration and tail-suspension tests. Stress inoculation training sessions that acutely increased plasma levels of corticosterone diminished subsequent immobility as a measure of behavioral despair on tail-suspension tests. Stress inoculation also decreased subsequent freezing in the open field despite comparable levels of thigmotaxis in mice from both treatment conditions. Stress inoculation subsequently decreased novel-object exploration latencies and reduced corticosterone responses to repeated restraint. These results demonstrate that stress inoculation acutely stimulates glucocorticoid signaling and then enhances subsequent indications of active coping behavior in mice. Unlike mouse models that screen for the absence of vulnerability to stress or presence of traits that occur in resilient individuals, stress inoculation training reflects an experience-dependent learning-like process that resembles interventions designed to build resilience in humans. Mouse models of stress inoculation may provide novel insights for new preventive strategies or therapeutic treatments of human psychiatric disorders that are triggered and exacerbated by stressful life events.

QSAR models for thiophene and imidazopyridine derivatives inhibitors of the Polo-Like Kinase 1.

The inhibitory activity of 103 thiophene and 33 imidazopyridine derivatives against Polo-Like Kinase 1 (PLK1) expressed as pIC50 (-logIC50) was predicted by QSAR modeling. Multivariate linear regression (MLR) was employed to model the relationship between 0D and 3D molecular descriptors and biological activities of molecules using the replacement method (MR) as variable selection tool. The 136 compounds were separated into several training and test sets. Two splitting approaches, distribution of biological data and structural diversity, and the statistical experimental design procedure D-optimal distance were applied to the dataset. The significance of the training set models was confirmed by statistically higher values of the internal leave one out cross-validated coefficient of determination (Q2) and external predictive coefficient of determination for the test set (Rtest2). The model developed from a training set, obtained with the D-optimal distance protocol and using 3D descriptor space along with activity values, separated chemical features that allowed to distinguish high and low pIC50 values reasonably well. Then, we verified that such model was sufficient to reliably and accurately predict the activity of external diverse structures. The model robustness was properly characterized by means of standard procedures and their applicability domain (AD) was analyzed by leverage method.

Fasciolasis hepática: presentación de un paciente / Hepatic fascioliasis: report of a patient

Se presenta un paciente con fiebre de origen desconocido, dolor abdominal, eosinofilia e imágenes nodulares hepáticas observadas en ultrasonido y tomografía axial computadorizada abdominal sugestivas, en un inicio, de hígado polimetastásico; hallazgos laparoscópicos en la glándula hepática mostraron una larva migrans visceral y, posteriormente, por la técnica de copa cónica, en las heces fecales aparecieron huevos de Fasciola hepática. Se decidió tratamiento con triclabendazol en dos dosis; la respuesta terapéutica fue buena(AU)

QSAR study for carcinogenicity in a large set of organic compounds.

In our continuing efforts to find out acceptable Absorption, Distribution, Metabolization, Elimination and Toxicity (ADMET) properties of organic compounds, we establish linear QSAR models for the carcinogenic potential prediction of 1464 compounds taken from the "Galvez data set", that include many marketed drugs. More than a thousand of geometry-independent molecular descriptors are simultaneously analyzed, obtained with the softwares E-Dragon and Recon. The variable subset selection method employed is the Replacement Method, and also the improved version Enhanced Replacement Method. The established models are properly validated through an external test set of compounds, and by means of the Leave-Group-Out Cross Validation method. In addition, we apply the Y-Randomization strategy and analyze the Applicability Domain of the developed model. Finally, we compare the results obtained in present study with the previous ones from the literature. The novelty of present work relies on the development of an alternative predictive structure-carcinogenicity relationship in a large heterogeneous set of organic compounds, by only using a reduced number of geometry independent molecular descriptors.

QSPR Study of Valproic Acid and Its Functionalized Derivatives.

This work establishes a Quantitative Structure-Property Relationships (QSPR) based analysis with the aim of interpreting both the structural and electronic properties of the polar region of valproic acid and its derivatives, in terms of stabilizing intramolecular interactions related to the involved substituents. We consider ten different calculated properties as dependent variables for the QSPR models: the bond lengths C8 O9 , C8 X10 , and the percentage of s-character of the natural hybrids forming the bonding σ orbitals of the O9 C8 X10 region. The representative descriptors are the charges transferred during donor/acceptor interactions around this function calculated at the B3LYP/6-311++G**(6d,10f) level of theory, and/or hybrid descriptors derived therefrom. The models so established result simple, predictive, and have a quite direct physical meaning.

Study of the structural and electronic properties of valproic acid and new derivatives used as anticonvulsant agents.

The conformational and electronic characteristics of the polar O(9)═C(8)-X(10) moiety in the anticonvulsant valproic acid (Vpa) drug and some of their amides and ester derivatives are analyzed at the B3LYP level using the 6-31+G(d,p) and 6-311++G(d,p) 6d,10f basis sets. Exploring the delocalization of the electron density of the O(9)═C(8)-X(10) moiety by means of ELF, NBO, and AIM calculations, we found that the bending away from coplanarity of the atoms in O(9)═C(8)-X(10) is accompanied by a three-dimensional arrangement of donor and acceptor proton units closing nearly planar pseudorings of four, five, and six members arising from stabilizing interactions around the O(9)═C(8)-X(10) backbone. From the structure-property relationship analysis, we explain the origin of the change in the structural parameters and atomic charges in the polar moiety.

Theoretical characterization of SOME amides and esters DERIVATIVES of valproic acid.

The equilibrium structures, the planarity of the C(=O)X linkage and the nature of the chemical bond in the Y-C(=O)-XR(1)R(2) [where: Y= -CH-(CH(2)-CH(2)-CH(3))(2), X=N,O and R(1), R(2)= H; alkyl and aryl groups and lone pair electrons (lp)] molecular fragment of derivates of Valproic acid (Vpa) with antiepileptic activity were studied systematically by means of B3LYP calculations and topological analysis of the electron localization function (ELF). The covariance parameter cov[Omega(i), Omega(j)] reveals a dominating delocalization effect between the lone pair V(O(1)), V(X) and the electron density of the H-C and H-X(1) bonds resulting from the existence of not only non-conventional intramolecular hydrogen bonding patterns as C-H...O/N but also a weak closed-shell stabilizing interaction type arising from a dihydrogen bonding as C-H...H-N, where H...H contacts at a significantly shorter distance than twice the hydrogen atom van der Waals radius. The analyzed data derived from ELF domains were found to be in agreement with the known features and properties of the hydrogen bonding interactions discussed in this work.

The association between nursing diagnoses, resource utilisation and patient and caregiver outcomes in a nurse-led home care service: longitudinal study.

BACKGROUND: The information generated by nurses through standardised nursing languages is insufficiently evaluated and exploited, mainly in home care services, as is its potential impact on outcomes. OBJECTIVES: To find out how often nursing diagnoses are made during nursing home care visits, and to explore their relation with use of resources, mortality, institutionalisation and satisfaction. DESIGN: Observational, longitudinal follow-up study. SETTINGS: Home care services delivered by Primary Healthcare Districts in Málaga, Costa del Sol, Almería and Granada, in Spain. PARTICIPANTS: Patients and caregivers who initiated the Home Care Programme. METHODS: The accumulated incidence of nursing diagnosis was analysed over 34 months of follow-up. Diagnoses were made by nurse case managers in their daily practice. Several regression models were devised to analyse their linkage with the use of resources, mortality, institutionalisation and satisfaction. RESULTS: Two hundred and forty-seven subjects were included (129 patients and 118 caregivers). 93.8 had been diagnosed (2.8 diagnoses per subject). Risk of caregiver strain and mobility impairment accounted for 40% of total home visits (p=0.033). Significant differences were observed in the use of physiotherapy and rehabilitation services. The home visits for caregivers were, in 78% of cases, due to the recipient's baseline functional status. No relation was detected for institutionalisation or for patient satisfaction. There was a higher rate of anxiety diagnosed in the caregiver when the recipient was at greater risk for mortality (RR: 2.08 CI 95%: 1.26-3.42) (p=0.012). CONCLUSIONS: These data confirm results from other studies which find nursing diagnoses to be sound predictors of resources use. Their synergy with other case-mix systems in home care should be investigated.