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

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.