title: [A quantum chemistry investigation on antimalarial mechanism of Qinghaosu based on cleavage of the peroxide bridge].
abstract: 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.
authors.affiliation: Department of Chemistry, Zhengzhou University, Zhengzhou 450052, China.
authors.forename: Rui-Ling
authors.initials: RL
authors.lastname: Liang
authors.forename: Tian-Wei
authors.initials: TW
authors.lastname: Liu
authors.forename: Ling-Bo
authors.initials: LB
authors.lastname: Qu
authors.forename: Ming-Sheng
authors.initials: MS
authors.lastname: Tang
authors.forename: Bing-Ren
authors.initials: BR
authors.lastname: Xiang
mesh_terms: 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
chemical_list: D000962:Antimalarials; D037621:Artemisinins; D005609:Free Radicals; D010545:Peroxides; D006418:Heme; C031327:artemisinin