基于过氧键裂解的青蒿素抗疟机制量子化学研基于过氧键裂解的青蒿素抗疟机制量子化学研究

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

摘要: 目的研究青蒿素类衍生物的抗疟作用机制。方法电子结构计算在B3LYP/6-31G*水平进行，反应路径计算在HF/STO-3G水平进行。结果过氧桥键是青蒿素类化合物的活性中心，在Fe^{2+^{影响下过氧键逐渐裂解，两个氧原子与Fe^{2+^{以共价键结合形成环状加成产物。结论青蒿素类衍生物可与亚铁血红素形成加成产物。}}}}

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.