Toward the Classical Description of Halogen Bonds: A Quantum Based Generalized Empirical Potential for Fluorine, Chlorine, and Bromine.

The electronic effects in supramolecular systems are a great challenge for computational chemistry, and the understanding of ligand-protein interactions driven by halogen bonds can be limited by molecular mechanics point of view. In fact, the variations of the halogen bond acceptors, such as an aromatic ring and electrons lone pairs, restrict the classical approximations even more. Our work enhances the statement that halogen bonds are led mainly by orbital interactions via σ*.

Analysis of Coxiela burnetti dihydrofolate reductase via in silico docking with inhibitors and molecular dynamics simulation.

Coxiella burnetii is a gram-negative bacterium able to infect several eukaryotic cells, mainly monocytes and macrophages. It is found widely in nature with ticks, birds, and mammals as major hosts. C.

Targeting copper(II)-induced oxidative stress and the acetylcholinesterase system in Alzheimer's disease using multifunctional tacrine-coumarin hybrid molecules.

Alzheimer's disease is a multifactorial disease that is characterized mainly by Amyloid-β (A-β) deposits, cholinergic deficit and extensive metal (copper, iron)-induced oxidative stress. In this work we present details of the synthesis, antioxidant and copper-chelating properties, DNA protection study, cholinergic activity and amyloid-antiaggregation properties of new multifunctional tacrine-7-hydroxycoumarin hybrids. The mode of interaction between copper(II) and hybrids and interestingly, the reduction of Cu(II) to Cu(I) species (for complexes Cu-5e-g) were confirmed by EPR measurements.

Redox- and non-redox-metal-induced formation of free radicals and their role in human disease.

Transition metal ions are key elements of various biological processes ranging from oxygen formation to hypoxia sensing, and therefore, their homeostasis is maintained within strict limits through tightly regulated mechanisms of uptake, storage and secretion. The breakdown of metal ion homeostasis can lead to an uncontrolled formation of reactive oxygen species, ROS (via the Fenton reaction, which produces hydroxyl radicals), and reactive nitrogen species, RNS, which may cause oxidative damage to biological macromolecules such as DNA, proteins and lipids. An imbalance between the formation of free radicals and their elimination by antioxidant defense systems is termed oxidative stress.

Combined experimental and theoretical study on the removal of pollutant compounds by peroxidases: affinity and reactivity toward a bioremediation catalyst.

Water pollution is a significant and growing problem throughout the world, especially in developing countries. In order to minimize environmental problems, catalysts have increasingly been designed to remove pollutants from the water. In an attempt to innovate by the creation of new low-cost alternatives to efficiently remove pollutants, the enzymatic treatment has been intensely studied for this purpose.

Bacterial community of cushion plant Thylacospermum ceaspitosum on elevational gradient in the Himalayan cold desert.

Although bacterial assemblages are important components of soils in arid ecosystems, the knowledge about composition, life-strategies, and environmental drivers is still fragmentary, especially in remote high-elevation mountains. We compared the quality and quantity of heterotrophic bacterial assemblages between the rhizosphere of the dominant cushion-forming plant Thylacospermum ceaspitosum and its surrounding bulk soil in two mountain ranges (East Karakoram: 4850-5250 m and Little Tibet: 5350-5850 m), in communities from cold steppes to the subnival zone in Ladakh, arid Trans-Himalaya, northwest India. Bacterial communities were characterized by molecular fingerprinting in combination with culture-dependent methods.

Human-derived natural antibodies: biomarkers and potential therapeutics.

The immune system generates antibodies and antigen-specific T-cells as basic elements of the immune networks that differentiate self from non-self in a finely tuned manner. The antigen-specific nature of immune responses ensures that normal immune activation contains non-self when tolerating self. Here we review the B-1 subset of lymphocytes which produce self-reactive antibodies.

Enhanced Glutamine Availability Exerts Different Effects on Protein and Amino Acid Metabolism in Skeletal Muscle From Healthy and Septic Rats.

Background: Enhanced glutamine (GLN) intake may affect the catabolism of branched-chain amino acids (BCAAs; valine, leucine, and isoleucine), which play a regulatory role in protein turnover. We examined the effects of enhanced GLN availability on leucine oxidation, amino acid concentrations, and protein metabolism in muscles from healthy and septic rats.

Methods: Cecal ligation and puncture were used as a model of sepsis.

Cutaneous recurrence of malignant mesothelioma of the tunica vaginalis testis: a rare case report.

Background: Mesothelioma of the tunica vaginalis testis is a rare and aggressive cancer; fewer than 90 cases have been reported. It occurs in all age groups, but its highest incidence appears between 55 and 75 years of age. Less than 5% of all malignant mesotheliomas arise from the tunica vaginalis testis.

[Comparison of results of two serological methods for diagnosing leptospirosis - microagglutination test and ELISA].

Background: The aim of this study was to evaluate diagnostic sensitivity and specificity of the SERION ELISA classic IgM and SERION ELISA classic IgG kits and to confirm the results by the microagglutination test (MAT).

Material And Methods: A total of 45 blood serum samples from 45 patients, 30 from males and 15 from females (mean age 44.24 ± 15.

[Incidence of leptospirosis in Pardubice and Hradec Králové region and a part of Vysočina region in the years 2002-2009].

Background: The aim of this study was to evaluate the incidence of leptospirosis in Pardubice and Hradec Králové regions and a part of Vysočina region in 2002-2009. A group of patients was statistically analyzed and the incidence rates of leptospirosis in individual months and years were calculated.

Material And Methods: A group of 4,813 patients with suspected leptospirosis from Pardubice and Hradec Králové regions and a part of Vysočina region were examinated in our centre in 2002-2009.

[Pitfalls of the current laboratory diagnosis and treatment of vulvovaginal candidiasis].

Vulvovaginal candidiasis remains one of the most frequently diagnosed inflammatory diseases of the vagina, which affects most sexually active women. In most patients, it is manifested as acute inflammation which is easy to diagnose and treat. However, in the susceptible population, it may be characterized by recurrent episodes, usually with an unknown cause or exacerbating moment.

Umbilical cord blood concentration of soluble scavenger receptor for hemoglobin, but not pentraxin 3, is of value for the early postpartum identification of the presence of histological chorioamnionitis.

Objective: To determine whether umbilical cord blood concentrations of soluble scavenger receptor for hemoglobin (sCD163) and pentraxin 3 (PTX3) are of value in the early postpartum diagnosis of histological chorioamnionitis in preterm prelabor rupture of membranes (PPROM).

Methods: Eighty-three women with pregnancies complicated by PPROM between 24 and 36 weeks of gestation with (n = 38) and without (n = 45) the presence of histological chorioamnionitis were included in the study. We compared umbilical cord blood sCD163 and PTX3 levels in preterm neonates from PPROM pregnancies with versus without the presence of histological chorioamnionitis using nonparametric test (Mann-Whitney U test).

MDOC and atorvastatin have potential antiinflammatory effects in vascular endothelium of apoE-/- mouse model of atherosclerosis.

Members of the immunoglobulin superfamily of endothelial adhesion molecules, vascular cell adhesion molecule (VCAM-1) and intercellular cell adhesion molecule (ICAM- 1), strongly participate in leukocyte adhesion to the endothelium and play an important role in all stages of atherogenesis. The aim of this study was to detect and quantify the changes of endothelial expression of VCAM-1, and ICAM-1 in the vessel wall after the short-term administration of simvastatin, atorvastatin, and micro dispersed derivatives of oxidised cellulose (MDOC) in apolipoprotein-E-deficient (apoE(-/-)) mice atherosclerotic model. Hyperlipidemic apoE(-/-) mice (n = 32) received normal chow diet or diet containing simvastatin or atorvastatin 10 mg/kg/day or MDOC 50 mg/kg/day.

The changes in the endothelial expression of cell adhesion molecules and iNOS in the vessel wall after the short-term administration of simvastatin in rabbit model of atherosclerosis.

Cell adhesion molecules P-selectin, VCAM-1 and ICAM-1 play an important role in the pathogenesis of atherosclerosis. High levels of nitric oxide (NO) produced by inducible NO synthase (iNOS) have been associated with atherosclerotic processes. Simvastatin is an HMG-CoA reductase inhibitor responsible for many clinical benefits.