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

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.