A QSAR study of the antimalarial activity of some synthetic 1,2,4-trioxanes

J Chem Inf Comput Sci. 1997 Jan-Feb;37(1):124-30. doi: 10.1021/ci9601168.

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.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Animals
  • Antimalarials / chemistry*
  • Antimalarials / pharmacology*
  • Artemisinins*
  • Databases, Factual
  • Heterocyclic Compounds / chemistry*
  • Heterocyclic Compounds / pharmacology*
  • Humans
  • In Vitro Techniques
  • Malaria / drug therapy
  • Models, Molecular
  • Molecular Conformation
  • Molecular Structure
  • Peroxides / chemistry*
  • Peroxides / pharmacology*
  • Plasmodium / drug effects
  • Sesquiterpenes / chemistry
  • Sesquiterpenes / pharmacology
  • Software
  • Structure-Activity Relationship

Substances

  • Antimalarials
  • Artemisinins
  • Heterocyclic Compounds
  • Peroxides
  • Sesquiterpenes
  • artemisinin