title: A QSAR study of the antimalarial activity of some synthetic 1,2,4-trioxanes.
abstract: The antimalarial activity of a series of synthetic 1,2,4-trioxanes is correlated with molecular structure by using a pharmacophore search method (CATALYST). The technique is shown to have predictive accuracy and confirms that docking between an active trioxane and the receptor, heme, is the crucial step for drug action.
authors.affiliation: Department of Physical, University of Geneva, Switzerland.
authors.forename: M
authors.initials: M
authors.lastname: Grigorov
authors.forename: J
authors.initials: J
authors.lastname: Weber
authors.forename: J M
authors.initials: JM
authors.lastname: Tronchet
authors.forename: C W
authors.initials: CW
authors.lastname: Jefford
authors.forename: W K
authors.initials: WK
authors.lastname: Milhous
authors.forename: D
authors.initials: D
authors.lastname: Maric
mesh_terms: D000818:Animals; D000962:Antimalarials / Q000737:chemistry* / Q000494:pharmacology*; D037621:Artemisinins; D016208:Databases, Factual; D006571:Heterocyclic Compounds / Q000737:chemistry* / Q000494:pharmacology*; D006801:Humans; D066298:In Vitro Techniques; D008288:Malaria / Q000188:drug therapy; D008958:Models, Molecular; D008968:Molecular Conformation; D015394:Molecular Structure; D010545:Peroxides / Q000737:chemistry* / Q000494:pharmacology*; D010961:Plasmodium / Q000187:drug effects; D012717:Sesquiterpenes / Q000737:chemistry / Q000494:pharmacology; D012984:Software; D013329:Structure-Activity Relationship
chemical_list: D000962:Antimalarials; D037621:Artemisinins; D006571:Heterocyclic Compounds; D010545:Peroxides; D012717:Sesquiterpenes; C031327:artemisinin