[A quantum chemistry investigation on antimalarial mechanism of Qinghaosu based on cleavage of the peroxide bridge]

Yao Xue Xue Bao. 2006 Jun;41(6):544-7.
[Article in Chinese]

Abstract

Aim: To investigate antimalarial mechanism of Qinghaosu ( QHS) and its derivatives.

Methods: The electronic structure of QHS and its derivatives were completely optimized and calculated at B3LYP/6-31G * level, while the route was at HF/STO-3G level.

Results: The peroxide bridge is the active center of QHS and induced by ferrous iron to produce cyclic product.

Conclusion: Heme can link with QHS derivatives.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Antimalarials / chemistry*
  • Antimalarials / isolation & purification
  • Artemisia / chemistry
  • Artemisinins / chemistry*
  • Artemisinins / isolation & purification
  • Electron Transport
  • Free Radicals / chemistry
  • Heme / chemistry
  • Models, Chemical
  • Peroxides / chemistry
  • Plants, Medicinal / chemistry
  • Quantum Theory*

Substances

  • Antimalarials
  • Artemisinins
  • Free Radicals
  • Peroxides
  • Heme
  • artemisinin