Molecular modeling studies of the artemisinin (qinghaosu)-hemin interaction: Docking between the antimalarial agent and its putative receptor

Kanhiya L. Shukla, Tamara M. Gund, Steven R. Meshnick

Research output: Contribution to journalArticlepeer-review

53 Scopus citations

Abstract

Artemisinin (qinghaosu, QHS) is a promising new antimalarial agent that is effective against drug-resistant strains of malaria. The antimalarial activity of this drug appears to be mediated by an interaction of the drug's endoperoxide bridge with intraparasitic hemin. We have carried out a computer-assisted docking of QHS with hemin from various starting configurations and found that, in the most stable docked configuration, the endoperoxide bridge is in close proximity to the hemin iron. In contrast, an inactive analog, deoxyartemisinin (DQHS), docks in a different manner. Further computer analysis of the drug-hemin interaction might aid in the design of new QHS congeners.

Original languageEnglish (US)
Pages (from-to)215-222
Number of pages8
JournalJournal of Molecular Graphics
Volume13
Issue number4
DOIs
StatePublished - Aug 1995

All Science Journal Classification (ASJC) codes

  • Biophysics
  • Biochemistry

Keywords

  • antimalarial
  • artemisinin
  • docking
  • hemin
  • malaria
  • molecular modeling
  • qinghaosu

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