Understanding oxide ion transport in cation-ordered yttria-stabilized zirconia.

Classical molecular dynamics simulations are carried out on cationically ordered yttria-doped zirconia, YZrO, at the dopant (Y) concentration of = 12.5%. A variety of Zr/Y ordered structures are examined for local migration pathways and microscopic energetics governing oxide ion transport in the system.

A Critical Review on Therapeutic Potential of Benzimidazole Derivatives: A Privileged Scaffold.

Benzimidazole nucleus is a predominant heterocycle displaying a wide spectrum of pharmacological activities. The privileged nature of the benzimidazole scaffold has been revealed by its presence in most small molecule drugs and in its ability to bind multiple receptors with high affinity. A literature review of the scaffold reveals several instances where structural modifications of the benzimidazole core have resulted in high-affinity lead compounds against a variety of biological targets.

Understanding oxide ion transport in yttria stabilized zirconia: fresh insights from molecular dynamics simulations.

A comprehensive molecular dynamics investigation of yttria stabilized zirconia, YZrO, is carried out for a wide range of composition, = 4 to 40 mol%, and over the temperature spanning 800-2200 K. The lattice parameter of the fluorite cell shows a monotonic increase with concentration, while the self-diffusivity of the oxide ion as well as the resulting ionic conductivity shows an optimum value around = 10 mol%. These gross structural and transport properties of the system from the present study are in good agreement with previous experimental and theoretical investigations.

Accessing slow diffusion in solids by employing metadynamics simulation.

Molecular dynamics (MD) is a powerful tool to investigate microscopic transport of atoms and molecules in condensed matter. However, there lies a large class of systems wherein atomic diffusion is too slow a process relative to the feasible time scales of typical atomistic simulations. Here, we demonstrate that with judicial implementation of a metadynamics (MTD) technique, the microscopic mechanism of atomic transport in solids can be accessed within a reasonable computational time.

Hyper-dominant left anterior descending coronary artery with continuation as a posterior descending artery-An extended empire.

Hyper-dominant left anterior descending artery (LAD) is a rare coronary anomaly where LAD continues as a posterior descending artery. It is a rare coronary anomaly and there are only 19 cases reported so far in 17 case reports in the literature. Its involvement during acute coronary syndrome can be fatal as it leads to ischemia/infarction of a larger area of left and/or right ventricular myocardium.

Effect of aerobic exercise on echocardiographic epicardial adipose tissue thickness in overweight individuals.

Background: Epicardial adipose tissue thickness (EATT) measured by echocardiography is a reliable indicator of visceral adipose tissue in the body and metabolic syndrome. The objective of this work was to study the effect of 12-week aerobic exercise training on echocardiographic epicardial adipose tissue thickness (EEATT), body composition and other metabolic parameters in asymptomatic overweight adults.

Methods: A total of 170 overweight and mild obese individuals were randomly allocated to 12-week aerobic exercise program (intervention group) or no supervised exercise (control group).

First-Principle Molecular Dynamics Investigation of Waterborne As-V Species.

The toxicity, mobility, and geochemical behaviors of arsenic are known to vary enormously with its speciation and oxidation states. The present work details results on the basis of ab initio molecular dynamics analysis of various waterborne As-V species, namely, HAsO, HAsO, HAsO, and AsO. The nature of hydrogen bonding of these species with water and its influence on the solvent structure and relaxation behavior are discussed.

Removal of gadolinium, a neutron poison from the moderator system of nuclear reactors.

Gadolinium as gadolinium nitrate is used as neutron poison in the moderator system for regulating and controlling the power generation of Pressurized Heavy Water Reactors (PHWR) and proposed to be used in Advanced Heavy Water Reactors (AHWR) owing to its high neutron absorption cross section. Removal of the added gadolinium nitrate (Gd and NO) from the system after its intended use is done using ion exchange resins. In the present investigation, attempts have been made to optimize the ion exchange process for generation of low radioactive waste and maximize utilization of the ion exchange resins by employing different types of resins and different modes of operation.

Tetralogy of Fallot, left ventricular clot, aortic dissection: rare association.

Cases of uncorrected adult tetralogy of Fallot are rare and mostly manifest secondary to complications. A 30-year-old man presented with progressive breathlessness and severe chest discomfort. Echocardiography revealed tetralogy of Fallot with a left ventricular apical clot and DeBakey type I dissection of the aorta.

Ab initio molecular dynamics study of Se(iv) species in aqueous environment.

An ab initio molecular dynamics investigation is carried out on various water-borne Se(iv) species, HSeO, HSeO and SeO, in aqueous environment. Consistent with the reported acid dissociation constants, in neutral solution HSeO exchanges protons with the surrounding water molecules establishing a dynamic equilibrium with HSeO. The SeO species is found to be stable only in basic environment, which is emulated in the present simulation through introducing a hydroxide ion, OH, in the system.

Computed tomography coronary angiography diagnosis of single right coronary artery with congenital absence of left coronary artery system equivalents.

The present case report is computed tomography (CT) coronary angiographic depiction of an exceedingly rare entity-single right coronary artery arising from the right sinus of Valsalva with the absence of equivalent left coronary artery system branches and associated mitral valve prolapse. Even though a statistical rarity, it is potentially fatal and can cause myocardial ischemia, sudden cardiac death, and warrants immediate clinical attention. Further, the report reveals the decisive role of CT coronary angiogram in the diagnosis of such rare entities, in contrast to catheter angiography, which may be inconclusive.

Ab initio molecular dynamics investigation of structural, dynamic and spectroscopic aspects of Se(vi) species in the aqueous environment.

Microscopic investigation of solvation of selenic acid (H2SeO4) in the aqueous environment has been carried out using the Car-Parrinello molecular dynamics simulation technique. The species deprotonates to HSeO4(-) in a few picoseconds owing to its low pKa1 value of -3.0.

Treatment of dermatophytosis by a new antifungal agent 'apigenin'.

Dermatophytes are the most common causative agents of cutaneous mycosis and remain a major public health problem in spite of the availability of an increasing number of antifungal drugs. It was, therefore considered necessary to pursue the screening of different extracts (compounds) of selected traditional medicinal plants reportedly having antidermatophyte potential. The aim of this study was to isolate and identify specific compound from the most active extract (free flavonoid) of stem of Terminalia chebula of the selected plants to treat dermatophytosis induced on experimental mice.

Larvicidal activity and GC-MS analysis of flavonoids of Vitex negundo and Andrographis paniculata against two vector mosquitoes Anopheles stephensi and Aedes aegypti.

Background & Objectives: Development of insect resistance to synthetic pesticides, high operational cost and environmental pollution have created the need for developing alternative approaches to control vector-borne diseases. In the present study, larvicidal activity of flavonoid extracts of different parts of Vitex negundo (Linnaeus) and Andrographis paniculata (Nees) have been studied against the late III or early IV instar larvae of Aedes aegypti and Anopheles stephensi (Liston).

Methods: Flavonoids were extracted from different parts of the selected plants using standard method.

Phytochemical study and screening for antimicrobial activity of flavonoids of Euphorbia hirta.

Objective: This study aims to phytochemical and antimicrobial study of Euphorbia hirta Euphorbiaceae).

Materials And Methods: Antimicrobial activity of flavonoids (free and bound) of Euphorbia hirta L. was determined by disc diffusion assay against four bacteria (Escherichia coli, Pseudomonas aeruginosa, Proteus mirabilis, and Staphylococcus aureus) and four fungi (Aspergillus flavus, Aspergillus niger, Trichophyton mentagrophytes, and Candida albicans).

Extraction, gas chromatography-mass spectrometry analysis and screening of fruits of Terminalia chebula Retz. for its antimicrobial potential.

Background: Terminalia chebula is called the "king of medicines" in Tibet and is always listed first in the Ayurvedic meteria medica because of its extraordinary powers of healing.

Objective: Identification, isolation and screening of pyrogallol which are responsible for antimicrobial property of fruits of Terminalia chebula.

Materials And Methods: Ethyl acetate fraction of fruits of Terminalia chebula was subjected to Gas chromatography-mass spectrometry (GC-MS) for the components present in the extract.

Influence of Si/P ordering on Na+ transport in NASICONs.

The influence of Si/P ordering on Na(+) transport in the high conducting NASICON composition, Na3Zr2Si2PO12, is investigated using molecular dynamics simulation. The study demonstrates that the Na(+) conductivity in the system changes by more than an order of magnitude depending on the Si/P order in the structure. This rather surprising observation is attributed to the modulations in the electrostatic potential energy landscape along the conduction channel originating out of the increased coulombic repulsion of Na(+) with P(5+) ions compared to Si(4+).

In vitro Studies of Antimicrobial Activity of Crude Extracts of the Indian Grasses Dhaman (Cenchrus ciliaris) and Kala-Dhaman (Cenchrus setigerus).

The aim of present study was to investigate the antimicrobial activity of Cenchrus ciliaris and Cenchrus setigerus extracts in order to use it as a possible source for new antimicrobial substances against important human pathogens. Crude extracts of the stem of Cenchrus ciliaris and Cenchrus setigerus were evaluated against some medically important pathogens viz. Escherichia coli, Raoultella planticola, Staphylococcus aureus, Pseudomonas aeruginosa, Bacillus subtilis, Enterobacter aerogenes, Candida albicans and Aspergillus flavus.

Topical Treatment of Dermatophytic Lesion on Mice (Mus musculus) Model.

Antidermatophytic potential of three weed plants viz. Tridax procumbens L., Capparis decidua (forsk) Edgew and Lantana camara L.

Antimicrobial flavonoids from Tridax procumbens.

Callus culture of Tridax procumbens has been established on Murashige and Skoog's medium supplemented with NAA and BAP from nodal segments. Free and bound flavonoids were extracted from 2, 4, 6 and 8 weeks old calli by a well-established method. These free flavonoids were then screened against Staphylococcus aureus (bacteria) and Candida albicans (yeast) for their antimicrobial potential.

Broad spectrum antidermatophytic drug for the control of tinea infection in human beings.

During antifungal evaluation of various plant extracts, free and bound flavonoids of Piper betle were found to be most effective as an antidermatophytic against human pathogenic dermatophytes Trichophyton rubrum, Trichophyton mentagrophytes, Microsporum gypseum and Candida albicans. Dermatophytic fungi cause both superficial and internal mycoses. These mycoses, although normally not lethal, are unpleasant and difficult to cure and cause considerable financial losses.

Biological activity of alkaloids from Solanum dulcamara L.

Alkaloids are well known for their antimicrobial activity. Though all natural alkaloids come from plants, not all plants produce alkaloids. Plants of the Solanaceae family are known for their high alkaloid content.