Basis set dependence of solute-solvent interaction energy of benzene in water: a HF/DFT study.

Solute-solvent interaction energies for the benzene molecule dissolved in water are computed using Hartree-Fock and B3LYP density functional theories. Explicit solvent molecules up to 14-A away from the dissolved benzene molecule are included in the calculation of interaction energies. Both basis set dependence and basis set superposition errors are carefully examined.

A linear scaling study of solvent-solute interaction energy of drug molecules in aqua solution.

Solvent-solute interaction energies for three well-known drug molecules in water solution are computed at the Hartree-Fock and B3LYP density functional theory levels using a linear scaling technique, which allows one to explicitly include in the model water molecules up to 14 A away from the solute molecule. The dependence of calculated interaction energies on the amount of included solvent has been examined. It is found that it is necessary to account for water molecules within an 8 A radius around the drug molecule to reach the saturated solvent interaction level.

Hydrogen bonding effects on infrared and Raman spectra of drug molecules.

Infrared and Raman spectra of three drug molecules, aspirin, caffeine and ibuprofen, in gas phase and in aqueous solution have been simulated using hybrid density functional theory. The long range solvent effect is modelled by the polarizable continuum model, while the short range hydrogen bonding effects are taken care of by the super-molecular approach with explicit inclusion of water molecules. The calculated spectra are found to compare well with available experimental results.

Solvation of N3- at the water surface: the polarizable continuum model approach.

We present a new quantum mechanical model to introduce Pauli repulsion interaction between a molecular solute and the surrounding solvent in the framework of the Polarizable Continuum Model. The new expression is derived in a way to allow naturally for a position-dependent solvent density. This development makes it possible to employ the derived expression for the calculation of molecular properties at the interface between two different dielectrics.

Survival of women with breast cancer in relation to smoking.

Objective: To compare survival of patients with breast cancer who had never smoked, were smokers, and who were ex-smokers.

Design: Observational study.

Setting: City of Malmö, Sweden.

Arsenic trioxide inhibits neuroblastoma growth in vivo and promotes apoptotic cell death in vitro.

Recent clinical studies have shown that inorganic arsenic trioxide (As(2)O(3)) at low concentrations induces complete remission with minimal toxicity in patients with refractory acute promyelocytic leukemia (APL). Preclinical studies suggest that As(2)O(3) induces apoptosis and possibly differentiation in APL cells. Like APL cells, neuroblastoma (NB) cells are thought to be arrested at an early stage of differentiation, and cells of highly malignant tumors fail to undergo spontaneous maturation.

Ipsilateral local recurrence in relation to therapy and morphological characteristics in patients with ductal carcinoma in situ of the breast.

Method And Results: A standardized histopathological protocol has been designed, in which different histological characteristics of ductal carcinoma in situ (DCIS) are reported: nuclear grade (ng), growth pattern according to Andersen et al., necrosis, size of the lesion, resection margins and focality. Using this protocol a re-evaluation of a population-based consecutive series of 306 cases of DCIS has been done as well as a thorough clinical follow-up.

Breast cancer incidence in relation to smoking cessation.

High plasma levels of oestrogens are associated with increased breast cancer risk. If smoking, as has been suggested, have both a tumour initiating mutagenic effect and a protective anti-oestrogenic effect, one would assume that smokers who give up smoking have the highest incidence of breast cancer. This was evaluated in the follow-up of a cohort of 10,902 women of whom 4,359 were premenopausal.

Intra-urban differences in breast cancer mortality: a study from the city of Malmö in Sweden.

Study Objective: To assess whether in an urban population stage at breast cancer diagnosis is related to area of living and to what extent intra-urban differences in breast cancer mortality are related to incidence respectively stage at diagnosis.

Design: National registries were used to identify cases. Mortality in 17 residential areas was studied in relation to incidence and stage distribution using linear regression analysis.

A serotonin-like immunoreactivity is present in human cutaneous melanocytes.

Immunohistochemistry was applied in the investigation of the possible existence of serotonin in human skin. It was found that epidermal melanocytes express a serotonin-like immunoreactivity. The immunoreactivity was associated with both the cytoplasm and the cellular membrane, though the latter was only found in certain cells.

Potential public health benefits from testing with Chlamydia trachomatis PCR technique on first void urine in men.

Urine samples from 467 men living in the Stockholm area were tested with the polymerase chain reaction (PCR), Roche Amplicor, and with an enzyme-linked immunosorbent assay, Syva MicroTrak EIA, for detection of Chlamydia trachomatis. The predictive value of urine versus urethral samples was subsequently compared on a second urethral sample from 25 C. trachomatis-positive cases.

Vasoactive intestinal polypeptide inhibits the established allergic contact dermatitis in humans.

There is increasing evidence indicating that the nervous system influences the immune response. In the present study the potential immunomodulatory role of vasoactive intestinal polypeptide (VIP) in established allergic contact dermatitis in humans was investigated. Positive patch-test reactions were elicited by application of nickel sulphate for 48 h.

The occurrence of cutaneous nerve endings and neuropeptides in vitiligo vulgaris: a case-control study.

Pioneering studies both in humans and animals have demonstrated an association between the peripheral nervous system and epidermal melanocyte destruction. The presence of certain neuropeptides and neuronal structural markers in peripheral nerve fibres was investigated in involved and uninvolved vitiligo skin and compared with normal healthy skin. A group of 18 vitiligo vulgaris patients and matched healthy volunteers participated in the investigation.

Inhibitory effect of vasoactive intestinal polypeptide and ketanserin on established allergic contact dermatitis in man.

Neuromediators may influence the immune response. To investigate their potential immunomodulating role in established allergic contact dermatitis in man, the following neuromediators were tested: vasoactive intestinal polypeptide (VIP), serotonin, and the serotonin antagonists ketanserin, methiotepine and ICS-205-930. Positive patch test reactions were elicited by application of nickel sulphate for 48 h.

Microtiter assay for colorimetric detection of in vitro amplified Chlamydia trachomatis sequences.

An integrated diagnostic method for colorimetric detection of polymerase chain reaction (PCR) products in a microtitre format is described. The amplified material is labelled by using modified PCR primers introducing a biotin molecule and a lac operator handle. Positive samples are identified, after immobilization onto streptavidin-coated microtitre wells, using a reporter fusion protein consisting of the Escherichia coli lac repressor and beta-galactosidase.

Inhibiting effects of serotonin and serotonin antagonists on the migration of mononuclear leucocytes.

The effect of serotonin and the serotonin antagonists ketanserin, methiotepine and ICS-205-930 on the migration of leucocytes was studied by using the sealed capillary migration technique. The migration of mononuclear leucocytes was inhibited by serotonin at 10(-4) and 10(-6)-10(-10)mol/l. An inhibition of the mononuclear leucocyte migration was also caused by ICS-205-930 at 10(-4)mol/l, ketanserin at 10(-4) and 10(-8)-10(-10)mol/l and methiotepine at 10(-4) and 10(-6)-10(-8)mol/l.

Protecting effects of vasoactive intestinal polypeptide on lymphocytes against metal toxicity.

The hormonal neuropeptides calcitonin gene-related peptide (CGRP), cholecystokinin (CCK), neuropeptide Y (NPY) and vasoactive intestinal peptide (VIP), were investigated for a potential protective effect on thymocytes after a toxic dose of nickel sulfate, giving an inhibition of DNA synthesis. There was a statistically significant increase in the synthesis of DNA from the level caused by nickel sulfate, with VIP, 10(-4)-10(-5) mol/l, while the slightly stimulating effects obtained with CGRP, CCK and NPY, were statistically non-significant. This indicates that VIP, at least as pharmacological concentrations, might have protective effects on lymphocytes against metal toxicity.

Inhibiting effects of serotonin antagonists on the proliferation of mercuric chloride stimulated human peripheral blood T lymphocytes.

The serotonin antagonists ketanserin and methiotepine were tested for a modulating effect on the proliferative response of human peripheral blood T lymphocytes to mercuric chloride. This response was inhibited by ketanserin at 8 x 10(-5) mol/l and by methiotepine at 8.0 x 10(-6) mol/l.

Dual effects of vasoactive intestinal peptide (VIP) on leucocyte migration.

Vasoactive intestinal peptide, at different concentrations, was tested on the migration of leucocytes by using the sealed capillary migration test. Vasoactive intestinal peptide, at 10(-7)-10(-9)M, inhibited, while at 10(-12)-10(-14)M, stimulated mononuclear leucocyte migration. The migration of polymorphonuclear leucocytes was inhibited by vasoactive intestinal peptide at 10(-6)-10(-9)M, a stimulation was found at 10(-13)-10(-14)M.

Indications for thyroxine therapy after surgery for nontoxic benign goitre.

Of 287 consecutive patients, surgically treated at our department for benign, nontoxic goitre during a six-year period, 261 could be followed up, on average, 8.0 years postoperatively. Unilateral surgical procedures had been used in 199 patients, subtotal thyroidectomy in 62.

Treatment of pemphigus vulgaris with cyclosporine.

Treatment of a few severe cases of pemphigus vulgaris with ciclosporin has been reported. We describe a patient with pemphigus vulgaris of more than 3 years' duration who did not respond to prednisolone treatment in high doses nor plasmapheresis or pulse therapy with methylprednisolone. When therapy with ciclosporin (5.

Effect of vibratory stimulation on experimental and clinical pain.

The effect of vibratory stimulation on experimental pain of the skin overlying the right and left extensor carpi radialis longus muscle induced by electrical stimulation was studied in 16 healthy subjects and in 18 patients suffering from chronic epicondylalgia of the right elbow. In the healthy subjects there were no side differences whereas in the patients, the skin pain threshold over the painful right muscle was lower than that on the left unaffected side under resting conditions. After vibratory stimulation, the skin pain threshold increased bilaterally by 1.

Effect of acupuncture on experimentally induced itch.

The effect of acupuncture on experimentally induced itch was studied in 10 healthy volunteers. Itching was induced by intradermal injections of histamine on the upper arm. 'Placebo-acupuncture', acupuncture and electro-acupuncture at 2 Hz or 80 Hz were applied over the injection site, proximal to the injection site (in the same dermatome) or extrasegmentally (ipsilateral to the injected arm) for a period of 5 min following induction of itch.

Vibratory stimulation compared to placebo in alleviation of pain.

The placebo effect of vibratory stimulation was studied in 72 patients with chronic pain syndromes in a double-blind crossover trial using a vibrator and a "placebo unit". Pain alleviation was reported by 48% of the patients during vibratory stimulation compared with 34% for placebo treatment; statistical significance (p less than 0.005).

Nonalcoholic steatohepatitis in obesity: a reversible condition.

Nonalcoholic steatohepatitis is a rare complication of obesity with laboratory and histological features indistinguishable from alcoholic hepatitis. Three patients with 50-60% overweight and steatohepatitis are reported. All responded with normalization of the biochemical and/or histological changes after modest weight reduction.