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  • Chemistry  (1)
  • Endothelial cells  (1)
  • HYDROLASE/AMINOPEPTIDASE  (1)
  • Neutrophils  (1)
  • RELATE 2 SETS  (1)
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  • 1
    Keywords: INHIBITOR ; DISCOVERY ; VECTORS ; RELATE 2 SETS ; HYDROLASE ; HYDROLASE/AMINOPEPTIDASE ; ROTATION
    Abstract: The pharmacophore concept is commonly employed in virtual screening for hit identification. A pharmacophore is generally defined as the three-dimensional arrangement of the structural and physicochemical features of a compound responsible for its affinity to a pharmacological target. Given a number of active ligands binding to a particular target in the same manner, it can reasonably be assumed that they have some shared features, a common pharmacophore. We present a growing neural gas (GNG)-based approach for the extraction of the relevant features which we called PENG (pharmacophore elucidation by neural gas). Results of retrospective validation indicate an acceptable quality of the generated models. Additionally a prospective virtual screening for leukotriene A4 hydrolase (LTA4H) inhibitors was performed. LTA4H is a bifunctional zinc metalloprotease which displays both epoxide hydrolase and aminopeptidase activity. We could show that the PENG approach is able to predict the binding mode of the ligand by X-ray crystallography. Furthermore, we identified a novel chemotype of LTA4H inhibitors.
    Type of Publication: Journal article published
    PubMed ID: 25625859
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  • 2
    ISSN: 1432-1238
    Keywords: Key words Thiopental ; Endothelial cells ; Neutrophils ; Migration ; In vitro assay ; PMNL
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract Objectives: The interactions between blood and vascular wall cells are essential for the understanding of pathophysiologic processes, e. g. inflammation. The influence of the anesthetic drug thiopental on leukocyte function is well documented. Recently, an inhibitory effect of thiopental on leukocyte chemotaxis in a Boyden chamber assay (i. e. endothelial cells were not included) was demonstrated. In vivo, leukocytes have to interact with endothelial cell monolayers to invade the tissue. The influence of thiopental on a monolayer of endothelial cells has not yet been investigated. The aim of the current study was to investigate the influence of thiopental on the migration of leukocytes through endothelial cell monolayers (ECM). Material and methods: Human umbilical vein endothelial cells (HUVEC) were isolated and cultured on microporous membrane filters to achieve a monolayer. Isolated polymorphonuclear leukocytes (PMNL) as well as ECM were preincubated with different concentrations of thiopental. The rate of leukocyte migration against the chemotactic protein formyl-methyl-leucyl-phenylalanine was measured (n = 7). Thiopental was able to reduce the amount of leukocyte migration through ECM significantly. Conclusion: In conclusion, we could show that thiopental is able to reduce the migration of PMNL through ECM significantly.
    Type of Medium: Electronic Resource
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  • 3
    ISSN: 0003-3146
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Description / Table of Contents: Gravimetric and microcalorimetric results connected with regard to 1,4-dioxane vapour sorption at 20°C into polyethylene terephthalate enable to specify the mechanism of solvent action in terms of relative pressure. Near vapour saturation we can discern: non-reversing fixation of dioxane on special sites, partition in the amorphous region, adsorption at the surface of crystallites gradually formed by solvent action and organized into a swollen texture.According to the conditions of pretreatment with dioxane, of rinsing and drying, a further ethanol sorption displays: a non-reversing exchange mole to mole of fixed dioxane, an adsorption at the surface of crystallites, a diffusion into the free volume of the swollen texture.
    Notes: Les résultats de gravimétrie et microcalorimétrie couplées concernant la sorption en phase vapeur à 20°C du dioxanne-1,4 par le polytéréphtalate d'éthylène glycol permettent de préciser le mécanisme d'action du solvant en fonction de la pression partielle. Au voisinage de la pression saturante il est possible de distinguer: la fixation irréversible sur certains sites, la disolution dans les zones amorphes, l'adsorption à la surface des cristallites progressivement formées sous l'action du solvant et organisées selon une texture gonflée. Selon les conditions de prétraitement par le dioxanne, de lavage et de séchage, une sorption ultérieure d'éhanol met an évidence: un échange irréversible mole à mole du dioxane fixé, une adsorption à la surface des cristallites, une diffusion dans les volumes libres de la texture gonflée.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
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