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Chemical Series (chemical + series)

Distribution by Scientific Domains

Chemistry	50%

Selected Abstracts

P59 Patch test results to plant extracts and chemicals

CONTACT DERMATITIS, Issue 3 2004
Kristiina Alanko
Objective and methods:, We review patch test results from two special patch test series for plant allergens, ,plant extracts' and ,allergenic plant chemicals', provided by Prof. Hausen (Germany) and tested in 1992,2003. The standard series contained Sesquiterpene-lactone mix (SL mix) since 1993 (3/1998,10/1999 excluded) and Compositae mix since 3/1998. We present the cases where either SL mix or Compositae mix gave an allergic reaction and where, in addition, the series of plant extracts was tested. Results:, SL mix and Compositae mix were tested to 900 patients. Among them, plant extracts were tested in 122 and plant chemicals in 104 cases. 30 patients had an allergic reaction to Compositae mix and 17 to SL mix as well. In the plant extract series, there were more than 5 allergic reactions to feverfew(21), true chamomile(21), arnica(18), chrysanthemum(18), laurel bay leaf(13), tansy(12), gaillardia(9), yarrow(8) and pot marigold(7). In the plant chemical series, there were 9 allergic reactions to parthenolide and single reactions to primin, chlorophorin and Mansonone A. Conclusions:, Compositae mix gave a positive test reaction always together with SL mix, which gave a positive reaction in only part of these cases. The concentration of Compositae mix was lowered from 6% to 3% in 1/1999 because of cases of active sensitisation. The lower concentration seems to be reliable for detecting allergy, although it still causes active sensitisation. [source]

Distinct Diffusion in Macromolecule-Solvent Mixtures

MACROMOLECULAR THEORY AND SIMULATIONS, Issue 1 2005
Alessandro Vergara
Abstract Summary: The specificity of interactions between pairs of molecules cannot be explicitly given by experimental transport coefficients such as intra- or mutual diffusion coefficients. But a microscopic interpretation of the transport properties exists, where distinct diffusion coefficients (DDCs) are related to preferential, correlated motion among distinct molecules. Since in general the DDCs do not play the role of an indicator for molecular self-association phenomena if not compared with some appropriate standard, here we propose DDCs of hard spheres at the second order of volume fraction as new standard coefficients. The analysis based on these novel DDCs is designed to study intermolecular interaction between macromolecule and solvent. Comparisons of the novel non-ideal with previous ideal reference states were done, and their combined use is shown to reinforce information conveyed by the usual velocity correlation analysis. The comparison of novel hard sphere standards with real DDCs, corresponding to an homologous chemical series of poly(ethylene glycol)-water mixtures, provides a look at this polymer-solvent mixture in a dilute and semi-dilute regime. Comparison between real (calculated by using Equation (5),(7) and experimental data) and hard-sphere based distinct diffusion coefficients for PEG 200 (1: D; 2: D and 3: D). [source]

Discovery and Potency Optimization of 2-Amino-5-arylmethyl-1,3-thiazole Derivatives as Potential Therapeutic Agents for Prostate Cancer

ARCHIV DER PHARMAZIE, Issue 7 2009
Mikhail Krasavin
Abstract A new chemical series was identified via high-throughput screening as having antiproliferative activity on DU-145 human prostate carcinoma cell line (hit compound potency , 2.9 ,M). Medicinal chemistry optimization of two peripheral diversity vectors of the hit molecule, independently, led to SAR generalizations and identification of the ,best' moieties. The latter were merged in a single compound that exhibited an over 100-fold better potency than the hit compound. For the most potent compounds it was confirmed that the observed antiproliferative potency was not associated with the compounds' non-specific cytotoxicity. [source]

Beyond Profiling: Using ADMET Models to Guide Decisions

CHEMISTRY & BIODIVERSITY, Issue 11 2009
Matthew Segall
Abstract ADMET Models, whether in silico or in vitro, are commonly used to ,profile' molecules, to identify potential liabilities or filter out molecules expected to have undesirable properties. While useful, this is the most basic application of such models. Here, we will show how models may be used to go ,beyond profiling' to guide key decisions in drug discovery. For example, selection of chemical series to focus resources with confidence or design of improved molecules targeting structural modifications to improve key properties. To prioritise molecules and chemical series, the success criteria for properties and their relative importance to a project's objective must be defined. Data from models (experimental or predicted) may then be used to assess each molecule's balance of properties against those requirements. However, to make decisions with confidence, the uncertainties in all of the data must also be considered. In silico models encode information regarding the relationship between molecular structure and properties. This is used to predict the property value of a novel molecule. However, further interpretation can yield information on the contributions of different groups in a molecule to the property and the sensitivity of the property to structural changes. Visualising this information can guide the redesign process. In this article, we describe methods to achieve these goals and drive drug-discovery decisions and illustrate the results with practical examples. [source]