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


CONCLUSIONS
Heme can link with QHS derivatives.
Liang
Rui-Ling
RL
Department of Chemistry, Zhengzhou University, Zhengzhou 450052, China.
Liu
Tian-Wei
TW
Qu
Ling-Bo
LB
Tang
Ming-Sheng
MS
Xiang
Bing-Ren
BR
D000962:Antimalarials / Q000737:chemistry* / Q000302:isolation & purification; D019306:Artemisia / Q000737:chemistry; D037621:Artemisinins / Q000737:chemistry* / Q000302:isolation & purification; D004579:Electron Transport; D005609:Free Radicals / Q000737:chemistry; D006418:Heme / Q000737:chemistry; D008956:Models, Chemical; D010545:Peroxides / Q000737:chemistry; D010946:Plants, Medicinal / Q000737:chemistry; D011789:Quantum Theory
D000962:Antimalarials; D037621:Artemisinins; D005609:Free Radicals; D010545:Peroxides; D006418:Heme; C031327:artemisinin