Geographic accessibility to hospital childbirths in Brazil (2010-2011 and 2018-2019): a cross-sectional study.

Background: Delays in obstetric care are associated with adverse maternal outcomes, while long-distance travel for delivery is associated with high neonatal mortality and increased maternal morbidity. Distance and travel time are key components of geographic accessibility to health services and important risk indicators for maternal and neonatal care. This study evaluated whether the Brazilian Unified Health System (SUS) has been geographically accessible in providing hospital childbirth services, over time.

Strengthening research networks: Insights from a clinical research network in Brazil.

Clinical Research Networks (CRNs) are means to improve healthcare delivery, quality of care and patient outcomes. The Oswaldo Cruz Foundation (Fiocruz), Latin America's leading health research organization, has established a CRN to promote interaction and collaboration among its clinical research experts. After a decade of operation, a revitalization process was undertaken out of the need to improve its functionality.

[Regional inequalities in access to hospital birth in the state of Rio de Janeiro, Brazil: travel networks, distance, and time (2010-2019)].

Difficult access to birth care services is associated with infant and neonatal mortality and maternal morbidity and mortality. In this study, data from the Brazilian Unified National Health System (SUS) were used to map the evolution of geographic accessibility to hospital birth of usual risk in the state of Rio de Janeiro, Brazil, corresponding to 418,243 admissions in 2010-2011 and 2018-2019. Travel flows, distances traveled, and intermunicipal travel time between the pregnant women's municipality and hospital location were estimated.

Dengue induces iNOS expression and nitric oxide synthesis in platelets through IL-1R.

Introduction: Dengue is an arthropod-born disease caused by dengue virus (DENV), that may manifest as a mild illness or severe form, characterized by hemorrhagic fever and shock. Nitric oxide (NO) is a vasodilator signaling molecule and an inhibitor of platelet aggregation known to be increased in platelets from dengue patients. However, the mechanisms underlying NO synthesis by platelets during dengue are not yet elucidated.

Structural and Electronic Characterization of a Photoresponsive Lanthanum(III) Complex Incorporated into Electrospun Fibers for Phosphate Ester Catalysis.

Herein, we present the light-induced synthesis and characterization of a La/spiropyran derivative complex (LaMC) and its application as a catalyst when incorporated into electrospun polycaprolactone (PCL) fibers. In addition to experimental methods, computational calculations were also essential to better understand the structure and electronic characteristics of LaMC. The LaMC complex was identified as a 10-coordinated structure with the La ion coordinated by four oxygens from the phenolate and the carbonyl of the carboxyl acid group from both MC ligands and by six oxygens from three nitrate ligands.

Thermodynamic compatibility between cyclodextrin supramolecular complexes and surfactant.

Supramolecular structures based on cyclodextrins have been extensively used for drug delivery systems over decades. However, combining host and guest molecules in a pharmaceutical formulation is not a trivial process, being one of the majors concern the inclusion complex compatibility with other excipients presented in the final formulation. Herein, experimental and theoretical calculations were used to investigate the competition of sodium dodecyl sulfate (SDS) with atenolol (ATE) or losartan (LOS), antihypertensive drugs widely used in the treatment of hypertension.

Inclusion complex thermodynamics: The β-cyclodextrin and sertraline complex example.

Thermodynamic properties for β-cyclodextrin-Sertraline inclusion process was calculated at the density functional theory (DFT) level using the PBE0 functional with 6-31G(d,p), 6-31++G(d,p) and 6-311++G(2df,p) basis sets. Electron correlation was evaluated through Møller-Plesset second-order perturbation theory (MP2). The standard statistical thermodynamic approach was used to assess the entropic contribution to the Gibbs free energy value.

Molecular modeling study of the recognition mechanism and enantioseparation of 4-hydroxypropranolol by capillary electrophoresis using carboxymethyl-β-cyclodextrin as the chiral selector.

The purpose of this paper was to study at the molecular level the enantioseparation mechanism of 4-hydroxypropranolol (4-OH-Prop) with carboxymethyl-β-cyclodextrin (CM-β-CD) using a sequential methodology which included molecular dynamics simulations (MD), and Parametric Model 3 (PM3) semiempirical and density functional theory (DFT) calculations. A systematic structural analysis indicated that hydrogen bonds formed between the host and guests play a major role in the complex stabilization. The inclusion complex (+)-(R)-4-OH-Prop/CM-β-CD showed three strong intermolecular hydrogen bonds.

RNA interference inhibits herpes simplex virus type 1 isolated from saliva samples and mucocutaneous lesions.

The aim of this study was to evaluate the use of RNA interference to inhibit herpes simplex virus type-1 replication in vitro. For herpes simplex virus type-1 gene silencing, three different small interfering RNAs (siRNAs) targeting the herpes simplex virus type-1 UL39 gene (sequence si-UL 39-1, si-UL 39-2, and si-UL 39-3) were used, which encode the large subunit of ribonucleotide reductase, an essential enzyme for DNA synthesis. Herpes simplex virus type-1 was isolated from saliva samples and mucocutaneous lesions from infected patients.

Theoretical and experimental study of inclusion complexes formed by isoniazid and modified β-cyclodextrins: 1H NMR structural determination and antibacterial activity evaluation.

Me-β-cyclodextrin (Me-βCD) and HP-β-cyclodextrin (HP-βCD) inclusion complexes with isoniazid (INH) were prepared with the aim of modulating the physicochemical and biopharmaceutical properties of the guest molecule, a well-known antibuberculosis drug. The architectures of the complexes were initially proposed according to NMR data Job plot and ROESY followed by density functional theory (DFT) calculations of (1)H NMR spectra using the PBE1PBE functional and 6-31G(d,p) basis set, including the water solvent effect with the polarizable continuum model (PCM), for various inclusion modes, providing support for the experimental proposal. An analysis of the (1)H NMR chemical shift values for the isoniazid (H6',8' and H5',9') and cyclodextrins (H3,5) C(1)H hydrogens, which are known to be very adequately described by the DFT methodology, revealed them to be extremely useful, promptly confirming the inclusion complex formation.

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.

Platelets mediate increased endothelium permeability in dengue through NLRP3-inflammasome activation.

Dengue is the most frequent hemorrhagic viral disease and re-emergent infection in the world. Although thrombocytopenia is characteristically observed in mild and severe forms of dengue, the role of platelet activation in dengue pathogenesis has not been fully elucidated. We hypothesize that platelets have major roles in inflammatory amplification and increased vascular permeability during severe forms of dengue.

Experimental and theoretical NMR determination of isoniazid and sodium p-sulfonatocalix[n]arenes inclusion complexes.

In this work the inclusion complex formation of isoniazid with sodium p-sulfonatocalix[n]arenes is reported aiming to improve the physicochemical and biopharmaceutical properties of isoniazid a first line antibuberculosis drug. The architectures of the complexes were proposed according to NMR data Job plot indicating details on the insertion of the isoniazid in the calix[n]arenes cavities. DFT theoretical NMR calculations were also performed for sodium p-sulfonatocalix[4]arene complex with isoniazid, with various modes of complexation being considered, to provide support for the experimental proposal.

The role of the basis set and the level of quantum mechanical theory in the prediction of the structure and reactivity of cisplatin.

In this article, we conducted an extensive ab initio study on the importance of the level of theory and the basis set for theoretical predictions of the structure and reactivity of cisplatin [cis-diamminedichloroplatinum(II) (cDDP)]. Initially, the role of the basis set for the Pt atom was assessed using 24 different basis sets, including three all-electron basis sets (ABS). In addition, a modified all-electron double zeta polarized basis set (mDZP) was proposed by adding a set of diffuse d functions onto the existing DZP basis set.

Multi-equilibrium system based on sertraline and β-cyclodextrin supramolecular complex in aqueous solution.

Sertraline (SRT) is a widely used antidepressant whose poor solubility in water limits its oral applicability. Thus, the aim of this work was the evaluation of a multi-equilibrium system based on β-cyclodextrin (βCD) and SRT. The inclusion compounds (ICs) were investigated by infrared spectroscopy, isothermal titration calorimetry (ITC) and (1)H and 2D ROESY nuclear magnetic resonance experiments.

Serological and molecular evidence of hepatitis E virus in swine in Brazil.

Active hepatitis E virus (HEV) infections in two Brazilian swine herds were investigated. In study 1, 26 piglets born to five anti-HEV positive sows were monitored from birth to post-partum week 22. Serum samples were screened for the detection of anti-HEV antibodies and a nested RT-PCR used to examine the HEV genome.

Theoretical study of the potential energy surface for the interaction of cisplatin and their aquated species with water.

In this work, a systematic study of the interaction of neutral cisplatin ([Pt(NH(3))(2)Cl(2)]) and their charged aquated species ([Pt(NH(3))(2)Cl(H(2)O)](+) and [Pt(NH(3))(2)(H(2)O)(2)](2+)) with water was carried out. The potential energy surface (PES) was analyzed by considering 35 spatial orientations for the interacting species. The calculations were performed at various levels of theory including Moller-Plesset fourth order perturbation theory and density functional theory (DFT-B3LYP) using extended basis sets.

Supramolecular complex of fluoxetine with beta-cyclodextrin: an experimental and theoretical study.

In this work the complex formed between beta-cyclodextrin (betaCD) and fluoxetine (FLU) was investigated by experimental and computational methods. From Horizontal Attenuated Total Reflectance (HATR) was possible to verify a strong modification in the vibrational modes of betaCD and FLU, indicating interactions between them. The Nuclear Magnetic Resonance (NMR) experiments confirm these interactions through the change in chemical shifts in (1)H spectra, reduction in longitudinal relaxation times values, and the Nuclear Ouverhauser Effect confirm the inclusion of aromatic rings of FLU into the betaCD.

Monte Carlo simulation of cisplatin molecule in aqueous solution.

The Lennard-Jones (12-6) parameters were obtained for all atoms of cisplatin molecule using the ab initio quantum mechanical potential energy surface for the water-cisplatin interaction as reference data. The parameters found were (epsilon/kcal.mol(-1) and sigma/angstroms) 1.