Antitumor mechanism of Qinghaosu derivatives — molecular docking studies of Qinghaosu derivatives with transferrin

To investigate the antitumor mechanism of artemisninin, a flexible docking analysis was used to score all kinds of functions of 11 Qinghaosu derivatives and transferrin with different resolutions.  The distances  of Asp-63, Tyr-188, His-249, Arg-124 and Lys-296 with Qinghaosu were less than 0.5 nm, separately.  Meanwhile,  the higher is the activity of Qinghaosu derivatives the higher is the score.  Our model explains that Fe²⁺ is more feasible to react with Qinghaosu, and not involved in other metabolism in presence of transferrin.  Docking results unveil that Iron(Ⅱ)-transferrin increased the cytotoxicity of Qinghaosu derivatives and provide a rational basis for further design and synthesis of novel Qinghaosu derivatives.