Transmembrane penetration mechanism of cyclic pollutants inspected by molecular dynamics and metadynamics: the case of morpholine, phenol, 1,4-dioxane and oxane.

The presence of industrially produced chemicals in water is often not monitored, while their passive transport and accumulation can cause serious damage in living cells. Molecular dynamics simulations are an effective way to understand the mechanism of the action of these pollutants. In this paper, the passive membrane transport of 1,4-dioxane, phenol, oxane and morpholine was investigated and analyzed thoroughly from structural and energetic points of view.

Urethane Formation with an Excess of Isocyanate or Alcohol: Experimental and Ab Initio Study.

A kinetic and mechanistic investigation of the alcoholysis of phenyl isocyanate using 1-propanol as the alcohol was undertaken. A molecular mechanism of urethane formation in both alcohol and isocyanate excess is explored using a combination of an accurate fourth generation Gaussian thermochemistry (G4MP2) with the Solvent Model Density (SMD) implicit solvent model. These mechanisms were analyzed from an energetic point of view.

Osteoarcheological and biomolecular evidence of leprosy from an 11-13 century CE Muslim cemetery in Europe (Orosháza, Southeast Hungary).

Orosháza site no. 10 (Southeast Hungary) contains the partially excavated archaeological remains of an 11-13 century CE Muslim merchant village and its cemetery located in close proximity to Christian villages of the same era. The skeleton of a young woman (grave no.

Molecular Dynamics and Metadynamics Insights of 1,4-Dioxane-Induced Structural Changes of Biomembrane Models.

1,4-Dioxane is a cytotoxic B2-type human carcinogen, a serious water pollutant produced solely by industrial activity. The effect of 1,4-dioxane on phospholipid membrane models composed of dipalmitoyl-phosphatidylcholine (DPPC) and its branched isomer (isodipalmitoyl-phosphatidylcholine, IPPC) was investigated using MD simulations. Clear and polluted membranes were compared by membrane parameters such as area per lipid (APL), volume per lipid (VPL), compressibility modulus, membrane thickness, and orderliness of lipid tails.

Decreased cutaneous vasodilatation to isometric handgrip exercise in Alzheimer's disease.

Background: Cutaneous active vasodilatation is a cholinergic nerve mediated function of the sympathetic nervous system and the disturbed function of cholinergic neurotransmission is known as a prominent feature of Alzheimer's disease (AD).

Methods: To assess this relationship, skin blood flow (SkBF) and other haemodynamic parameters were determined by a simple vasodilatory test, isometric handgrip exercise (IHG), in 22 late-onset sporadic type AD and 20 aged control persons (AC).

Results: Significantly higher cutaneous vascular resistance and decreased SkBF were found after the stimulus in the AD group.

Depressed baroreflex sensitivity in patients with Alzheimer's and Parkinson's disease.

Parkinson's disease (PD) and Alzheimer's dementia (AD) are often associated with an autonomic neuropathy. The extent of autonomic involvement, however is poorly defined and unpredictable. In order to assess the autonomic cardiovascular regulation baroreflex sensitivity (BRS) was determined non-invasively in 23 patients (age: 65 +/- 9.

Differential efficacy of vasodilators in hypercholesterolaemic rabbits.

The effects of hypercholesterolaemia on the endothelium-dependent and -independent vascular reactivity of the superior mesenteric artery has been examined in anaesthetized rabbits in-vivo. Rabbits were fed with either standard or cholesterol-enriched diet for 24 weeks. Plasma lipids and changes in the endothelin content of plasma and vascular tissue were measured in the superior mesenteric artery and in the thoracic aorta.

The effect of long-term oral captopril treatment on mesenteric blood flow in spontaneously hypertensive rats.

We examined the possibility that changes of the mesenteric resistance play a role in the development of hypertension in spontaneously hypertensive rats (SHRs). Genetically hypertensive (Okamoto) and normotensive Wistar rats (WKYs) were studied after oral treatment for 6 weeks with 100 mg of captopril dissolved in 500 ml water daily. The paired control groups received water.

[Prostatic cancer metastasized into the kidney and kidney cancer metastasized into the lung].

In a 81-years old man synchronous triple cancers (prostate, kidney and lung) were found at autopsy. The poorly differentiated prostatic adenocarcinoma metastasized to the clear cell carcinoma of the right kidney and to its solitary lung metastasis. The "neoplasm to neoplasm" metastasis and the "metastasis in metastasis" was confirmed by immunohistochemistry.

Capsaicin-sensitive nerves are involved in bile-oleate-induced intestinal hyperemia.

The purpose of the present study is to assess the role of capsaicin-sensitive afferent nerves of the gut in bile-oleate-induced intestinal hyperemia. In anesthetized rats, intestinal blood flow (BF) was determined with a pulsed Doppler flowmeter. Systemic arterial blood pressure and heart rate were also measured.

Naphthoherniarin: an unusual coumarin derivative from Ruta graveolens.

The roots of RUTA GRAVEOLENS L. afforded the coumarin derivative, 7-methoxy-6-(5,8-dioxo-7-methoxy-3-methyl-5,8-dihydronaphthalen-1-yl)-chromen-2-one, named naphthoherniarin. The structure was elucidated by spectroscopic methods.

Substance P mediates a gastrointestinal thermoreflex in rats.

We have characterized a viscerocirculatory thermoreflex, quantified its responses, and identified the major neurotransmitter. Application of fluid at 45 degrees C to mucosas or serosas of the stomach, jejunum, or ileum of anesthetized rats promptly evoked consistent cardiovascular responses, namely arterial hypotension, tachycardia, and a diminished intestinal blood flow (latency less than or equal to 5 s with a duration of 2-4 min). Thus, for example, warming of the stomach caused blood pressure to decrease 40%, heart rate to increase 15%, and mesenteric blood flow to decline 50%.

Mechanism of "substance P": on mesenteric blood flow; interactions with opioid peptides.

The effects of close intra arterial injection of substance P (SP) and the interaction of SP with opioid peptides, have been studied on mesenteric blood flow in the anaesthetized dog. Injection of SP into the superior mesenteric artery caused a dose dependent increase in mesenteric blood flow. This effect was enhanced by pretreatment with the alpha 2 adrenergic antagonist yohimbine.

Evidence for a role of capsaicin-sensitive mucosal afferent nerves in the regulation of mesenteric blood flow in the dog.

Capsaicin injected into the lumen of the small intestine produced marked changes in mesenteric blood flow in anesthetized dogs. In the majority of cases capsaicin evoked a significant increase in mesenteric blood flow, the time-course of which indicated it was of a reflex nature. The response to capsaicin was completely abolished by a previous intraluminal application of the local anesthetic lidocaine, and was inhibited by an intraarterial injection of somatostatin.

Use of immunoblockade to study the involvement of peptidergic afferent nerves in the intestinal vasodilatory response to capsaicin in the dog.

Capsaicin evokes intestinal vasodilatation when given by close arterial injection probably by acting on primary sensory neurons. Several peptides known to occur in primary afferents also have vasodilator effects. We have used immunoblockade to test the hypothesis that the vasodilator effect of capsaicin was mediated by release of these peptides.

Mechanism of action of cholecystokinin on intestinal blood flow; interactions with opioid peptides and vasoactive intestinal peptide.

The effects of local administration of CCK-OP on mesenteric blood flow was studied in anaesthetized dogs using an electromagnetic flowmeter and interactions with the opioid peptides and VIP examined. CCK-OP was found to enhance enteral blood flow and tissue metabolism. Investigations with pharmacological antagonists showed that the vasoregulatory effect was exerted neurogenically, by influencing the activities of sympathetic alpha 2 adrenergic, dopaminergic, cholinergic, muscarinergic and nicotinic neurones.

Relief of mitral incompetence by selective intracoronary thrombolysis in hyperacute myocardial infarction.

Left ventriculography and coronary arteriography were performed in 47 patients with hyperacute myocardial infarction prior to recanalization of the infarct-related vessel. Mitral regurgitation was found in ten patients. After successful recanalization, left ventriculography was repeated in eight of the ten patients with mitral incompetence, and the mitral regurgitation had disappeared in seven.

Possible involvement of capsaicin-sensitive sensory nerves in the regulation of intestinal blood flow in the dog.

The effect of capsaicin injected into the superior mesenteric artery has been studied on the intestinal blood flow in dogs. Capsaicin evoked a marked dose-dependent increase in mesenterial blood flow in the dose range of 0.1-7 micrograms/kg.

Combined use of selective intracoronary thrombolysis and percutaneous transluminal coronary angioplasty for the treatment of coronary obstruction.

The case of a young female patient with inferior infarction is presented. In the fifth hour after the onset of MI coronary angiography revealed complete obstruction of the right coronary artery. This obstruction has been recanalized by selective intracoronary infusion of streptokinase.