An approach based on genetic algorithms and machine learning coupled for studying alloy and molecular clusters by optimizing quantum energy surfaces.

A new genetic algorithm has been proposed focusing on direct ab initio potential energy surface (PES) global minima search. Besides the commonly used operators, this new approach uses an operator to: improve the initial cluster generation, classify and compare all generated clusters, and use machine learning to model the quantum PES used in parallel optimization. Part of the validation process for this methodology was done with ( for ) and ( , and 75).

Alternative use of endocavitary probe to guide minimally invasive partial nephrectomy: is it reasonable?

Purpose: To describe the use of endocavitary ultrasound probe as an auxiliary tool when performing partial nephrectomy in cases of endophytic renal tumors, to standardize the method, and to report the preliminary results achieved with this technique.

Methods: Fifteen patients diagnosed with completely endophytic underwent partial nephrectomy with the use of an endocavitary ultrasound probe. This article describes the technique involved in partial nephrectomy and details the preparation of the endocavitary ultrasound probe to ensure its safe use.

Parasacral Transcutaneous Electrical Nerve Stimulation for the Treatment of Children and Adolescents with Bladder and Bowel Dysfunction: A Randomized Clinical Trial.

Purpose: Parasacral transcutaneous electrical nerve stimulation has been used to manage lower urinary tract symptoms refractory to standard urotherapy. Nevertheless, its actual effectiveness in treatment of bladder and bowel dysfunction remains to be established. We sought to evaluate the effectiveness of parasacral transcutaneous electrical nerve stimulation in the treatment of children with bladder and bowel dysfunction.

H and Pt NMR prediction for inclusion compounds formed by cisplatin and oxidized carbon nanostructures.

Prediction of NMR chemical shifts can assist experimentalists in the characterization of drug delivery systems based on carbon nanocomposites. Chemical shifts are strongly correlated to the nucleus position and its chemical neighborhood. Therefore, to predict structures and NMR properties of complex chemical models, choosing a more consistent theoretical level capable of providing more realistic results and moderate computational demand is a major challenge.

Application of a quantum genetic algorithm and QTAIM analysis in the study of structural and electronic properties of neutral bimetallic clusters NaLi (4 ≤ x + y ≤ 10).

Alloy clusters of NaLi (4 ≤ x + y ≤ 10) are studied by exploring the potential energy surface in the ab initio MP2 level with the support of a quantum genetic algorithm (QGA). In some cases, the structures have been also refined with DFT and coupled-cluster methods. The general trends of sodium-lithium structures are in line with previous studies.

Role of transverse diameter of the rectum in lower urinary tract symptoms and functional constipation in children and adolescents.

Aim: Although a correlation has been reported between enlarged rectal diameter and functional constipation (FC), the relevance of measuring the transverse diameter of the rectum for diagnosing FC remains unclear, even in patients with lower urinary tract symptoms (LUTS). This study aimed to measure rectal diameter in children/adolescents diagnosed with LUTS, with and without FC.

Methods: This cross-sectional study included 4-17 years old children/adolescents attending a multidisciplinary outpatient clinic for urinary disorders between June 2016 and November 2018.

Determination of Anticancer Zn(II)-Rutin Complex Structures in Solution through Density Functional Theory Calculations of H NMR and UV-VIS Spectra.

Coordination compounds formed by flavonoid ligands are recognized as promising candidates as novel drugs with enhanced antioxidant and anticancer activity. Zn(II)-Rutin complexes have been described in the literature and distinct coordination modes proposed based on H NMR/MS and IR/UV-VIS experimental spectroscopic data: 1:1/1:2 (Zn(II) binding to A-C rings) and 2:1 (Zn(II) binding to A-C-B rings) stoichiometry. Aiming to clarify these experimental findings and provide some physical insights into the process of complex formation in solution, we carried out density functional theory calculations of NMR and UV-VIS spectra for 25 plausible Zn(II)-Rutin molecular structures including solvent effect using the polarizable continuum model approach.

Determinants of losses in the latent tuberculosis cascade of care in Brazil: A retrospective cohort study.

Background: The present study evaluated factors associated with losses in the latent tuberculosis infection (LTBI) cascade of care in contacts of tuberculosis (TB) patients, in a referral center from a highly endemic region in Brazil.

Methods: Contacts of 1672 TB patients were retrospectively studied between 2009 and 2014. Data on TB screening by clinical investigation, radiographic examination and tuberculin skin test (TST) were extracted from medical records.

Chemically Modified Carbon Nanohorns as Nanovectors of the Cisplatin Drug: A Molecular Dynamics Study.

Carbon nanohorns (CNH) have been considered potential anticancer drug carriers, such as the cisplatin drug (cddp), due to their low toxicity, high purity, drug-loading capacity, and biodegradation routes. However, when it comes to nanomedicine applications, chemical functionalization is an essential step in order to overcome undesirable properties of these nanomaterials, such as the high hydrophobicity, low reactivity, and low dispersibility in polar solvents. In this context, the present study involved the modeling of new CNH topologies based on chemical oxidation and reduction mechanisms and the investigation of the influence of these modified structures on the dynamics and stability of inclusion complexes with cddp.

Molecular dynamics of carbon nanohorns and their complexes with cisplatin in aqueous solution.

The medication with Pt-based antitumor drug cisplatin has demonstrated effective results against cancer cells, despite the severe side effects due to the high toxicity associated with the low selectivity of these anticancer agents. An alternative to overcome or decrease the side effects is to use drug delivery systems, which can carry high doses of the anticancer drug and promote its slow and targeted release to the tumor sites. Herein, we used molecular dynamics to study prototypes of the complexes formed by the encapsulated cisplatin and carbon nanohorns (CNH), with the purpose to characterize its structures and dynamical behavior in aqueous solution, an important feature to assess the potentiality of using CNH as carrier systems.

Structural Determination of Antioxidant and Anticancer Flavonoid Rutin in Solution through DFT Calculations of H NMR Chemical Shifts.

As the knowledge of the predominant molecular structure of antioxidant and anticancer flavonoid rutin in solution is very important for understanding the mechanism of action, a quantum chemical investigation of plausible rutin structures including solvent effects is of relevance. In this work, DFT calculations were performed to find possible minimum energy structures for the rutin molecule. H NMR chemical shift DFT calculations were carried out in DMSO solution using the polarizable continuum model (PCM) to simulate the solvent effect.

Inclusion complexes between cisplatin and oxidized carbon nanostructures: A theoretical approach.

The toxicity of inclusion compounds formed by carbon nanostructures depends on its functionalized surface, use of solvents, dosage and other properties. Molecular modeling has potentially contributed to the understanding of the chemical nature of the formation of these systems and allows advancement in studies of the mechanism of transport, release of drugs and their biological implications. This work reports a quantum chemical investigation of the inclusion complexes formation between oxidized carbon nanotube (CNTox)/nanocone (CNCox) structure and cisplatin molecule, using the density functional theory (DFT) with the B3LYP functional and 6-31G(d,p)/LanL2DZ standard basis sets.

Water Solvent Effect on Theoretical Evaluation of H NMR Chemical Shifts: o-Methyl-Inositol Isomer.

In this paper, density functional theory calculations of nuclear magnetic resonance (NMR) chemical shifts for l-quebrachitol isomer, previously studied in our group, are reported with the aim of investigating in more detail the water solvent effect on the prediction of H NMR spectra. In order to include explicit water molecules, 20 water-l-quebrachitol configurations obtained from Monte Carlo simulation were selected to perform geometry optimizations using the effective fragment potential method encompassing 60 water molecules around the solute. The solvated solute optimized geometries were then used in B3LYP/6-311+G(2d,p) NMR calculations with PCM-water.

Non-Markovianity Hierarchy of Gaussian Processes and Quantum Amplification.

We investigate the dynamics of Gaussian states of continuous variable systems under Gaussianity-preserving channels. We introduce a hierarchy of such evolutions encompassing Markovian and weakly and strongly non-Markovian processes and provide simple criteria to distinguish between the classes, based on the degree of positivity of intermediate Gaussian maps. We present an intuitive classification of all one-mode Gaussian channels according to their non-Markovianity degree and show that weak non-Markovianity has an operational significance, as it leads to a temporary phase-insensitive amplification of Gaussian inputs beyond the fundamental quantum limit.

Chemical characteristics of a heteropolysaccharide from Tylopilus ballouii mushroom and its antioxidant and anti-inflammatory activities.

Fucogalactomannan (FGM) is a non-sulphated polysaccharide isolated from the Tylopilus ballouii mushroom. We investigated the chemical characteristics of this FGM using HPLC, chemical methods, and NMR studies ((1)H, (13)C, (1)H/(13)C-HSQC and DEPT-135 spectroscopies) without chemical fragmentation. This polysaccharide consisted primarily of mannose and galactose with variable amounts of fucose and traces of xylose and with MW of 140kDa.

Antioxidant and Anti-Inflammatory Properties of an Extract Rich in Polysaccharides of the Mushroom Polyporus dermoporus.

Polyporus dermoporus mushroom, native to Brazil, is produced under natural conditions in the unexplored reserve of Mata da Estrela-Rio Grande do Norte-RN. These mushrooms were delipidated with chloroform:methanol (2:1 v/v), extracted with water at 100 °C, and fractionated with ethanol (one and three volumes) and then centrifuged. The ethanol precipitation showed a high total sugar level of 64.

DFT study of cisplatin@carbon nanohorns complexes.

This paper reports a quantum chemical investigation of the inclusion complex formation between a carbon nanohorn structure and cisplatin molecule, using the density functional theory (DFT) with the B3LYP functional and 6-31G(d,p)/LanL2DZ standard basis sets. The inclusion of the drug in host molecules such as carbon nanohorns (CNHs), aims to reduce the toxicity and enhance the effectiveness of cisplatin. In this work we carried out a search for minimum energy structures on the potential energy surface (PES) for CNH-cisplatin interaction, and then calculated the stabilization energy, charge distribution and NMR spectra, which can be of great aid for the experimental identification of the inclusion compound.

A woman with treated breast cancer, recent neurological symptoms and xanthoderma.

We describe a 69-year-old-woman with antecedent of breast cancer and recent transitory neurological symptoms. Physical examination showed yellow to orange skin pigmentation, more conspicuous on her palms and soles, while discoloration changes were absent in the eye and oral mucous membranes. Routine laboratory findings were not indicative of hemolytic anemia, liver or bile disorders, nephrotic syndrome, hypothyroidism or diabetes mellitus.

Heparinoids algal and their anticoagulant, hemorrhagic activities and platelet aggregation.

Polysaccharides extracted from brown marine algae represent a source of marine compounds with potential applications in medicine. Heparin-like compounds, fucoidans, have been proposed as alternatives to the anticoagulant heparin, which is prepared from mucous membrane of mammals. In this study, the activity of anticoagulant in activated partial thromboplastin time (APTT) and prothrombin time (PT) tests was assessed in the fucoidan (TF), from seaweed Fucus vesiculosus, partially desulfated fucoidans (PDF), desulfated fucoidans (DF) and purified fractions F1, F2 and F3 in acetone.

[Associated factors to quality of life of patients with schizophrenia].

Objective: Treatment of individuals with schizophrenia in Brazil has been gradually shifting from an almost exclusively hospital-based approach to a community-based treatment. These patients have received treatments focused less on symptoms reduction, and more on social reintegration and improvement of their life conditions. Thus, it is necessary to evaluate the quality of life of these patients living in the community.

The quality of life of people with schizophrenia living in community in Rio de Janeiro, Brazil.

Introduction: The influence of sociodemographics and clinical factors on the quality of life (qol) of an individual with schizophrenia is being widely studied, particularly in developed countries. The de-institutionalization process that is taking course in Brazil, to a less symptoms-focused approach, makes necessary the assessment of the qol of these patients living in the community.

Objectives: To evaluate factors related to the qol in patients diagnosed with schizophrenia or schizo-affective disorder, and who are users of one of the two municipal community mental health services of a Rio de Janeiro district, Brazil.