A quantum chemistry investigation on antimalarial mechanism of Qinghaosu based on cleavage of the peroxide bridge.
- Author:
Rui-Ling LIANG
1
;
Tian-Wei LIU
;
Ling-Bo QU
;
Ming-Sheng TANG
;
Bing-Ren XIANG
Author Information
- Publication Type:Journal Article
- MeSH: Antimalarials; chemistry; isolation & purification; Artemisia; chemistry; Artemisinins; chemistry; isolation & purification; Electron Transport; Free Radicals; chemistry; Heme; chemistry; Models, Chemical; Peroxides; chemistry; Plants, Medicinal; chemistry; Quantum Theory
- From: Acta Pharmaceutica Sinica 2006;41(6):544-547
- CountryChina
- Language:Chinese
-
Abstract:
AIMTo investigate antimalarial mechanism of Qinghaosu ( QHS) and its derivatives.
METHODSThe 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.
RESULTSThe peroxide bridge is the active center of QHS and induced by ferrous iron to produce cyclic product.
CONCLUSIONHeme can link with QHS derivatives.
