title: Sesquiterpene lactone mix as a diagnostic tool for Asteraceae allergic contact dermatitis: chemical explanation for its poor performance and Sesquiterpene lactone mix II as a proposed improvement.
abstract: BACKGROUND
  Two preparations are currently in use for the diagnosis of allergic contact dermatitis caused by Asteraceae: (i) Sesquiterpene lactone (SL) mix [three pure sesquiterpene lactones (STLs)], whose use has been questioned, owing to an insufficient rate of true-positive results; and (ii) Compositae mix, consisting of five Asteraceae extracts, which is problematic because of lack of standardization and questionable reproducibility.
  
  
  OBJECTIVE
  To analyse the reasons for the narrow sensitivity of SL mix from a chemoinformatic point of view, and to propose a solution by rational selection of alternative constituents for a new SL mix II covering a broader cohort of allergic patients.
  
  
  METHODS
  Structural and biological information on allergenic STLs was retrieved from databases and the literature, and molecular modelling and chemoinformatic computations were performed.
  
  
  RESULTS
  An explanation for the insufficient hit rate of SL mix is that the three constituents possess extremely similar molecular structures/properties and do not represent well the structural diversity of allergenic STLs. STLs that are known as constituents of Compositae mix plants show much a wider diversity, which explains the higher positive rate.
  
  
  CONCLUSIONS
  On the basis of their positions in chemical property space, a new collection of STLs that more evenly cover the overall structural diversity spectrum is proposed. SL mix II is likely to detect a larger number of patients sensitized to Asteraceae.
authors.affiliation: Institut für Pharmazeutische Biologie und Phytochemie (IPBP), Westfälische Wilhelms-Universität Münster, Hittorfstr. 56, D-48149 Münster, Germany.
authors.forename: Mathias
authors.initials: M
authors.lastname: Jacob
authors.forename: Jürgen
authors.initials: J
authors.lastname: Brinkmann
authors.forename: Thomas J
authors.initials: TJ
authors.lastname: Schmidt
mesh_terms: D000485:Allergens / Q000737:chemistry; D019659:Asteraceae / Q000009:adverse effects* / Q000737:chemistry; D017449:Dermatitis, Allergic Contact / Q000175:diagnosis*; D006801:Humans; D007783:Lactones / Q000737:chemistry; D010328:Patch Tests / Q000379:methods; D010936:Plant Extracts / Q000737:chemistry; D015203:Reproducibility of Results; D012680:Sensitivity and Specificity; D012717:Sesquiterpenes / Q000737:chemistry
chemical_list: D000485:Allergens; D007783:Lactones; D010936:Plant Extracts; D012717:Sesquiterpenes